lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 34.7 nM (pChEMBL 7.460000038146973)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
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 to histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.48, ALogP 3.63, HBA 4, HBD 0, PSA 39.5, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CSCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: RNMJVOBQCWORLK-GFOWMXPYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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 KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A 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 = 8390 nM (pChEMBL 5.079999923706055)
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: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 176.31, ALogP 1.17, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CSCCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: WYWVSRVZNIIISU-BPGUCPLFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Selectivity for their inhibitory potency against human cathepsin D.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 765.95, ALogP 4.65, HBA 8, HBD 6, PSA 167.12, QED 0.08
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccn2)c2ccccn2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: SWRNCXLTVBBIMK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of human matrix metalloprotease-13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 635.77, ALogP 3.58, HBA 9, HBD 3, PSA 150.82, QED 0.1
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(C5)N4Cc4cc(Cl)ccc43)cc2)cc1
InChIKey: AGTYAPDOOSGWIN-ZTFYXODMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 562.11, ALogP 7.58, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using 10 uM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Selectivity for their inhibitory potency against human cathepsin D.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 4.44, HBA 9, HBD 8, PSA 206.8, QED 0.06
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 recombinant human BSEP expressed in baculovirus infected sf9 cell membrane vesicles assessed as reduction in ATP or AMP-dependent [3H]-taurocholic acid uptake in to vesicles preincubated for 5 mins followed by ATP/AMP addition measured after 5 mins by scintillation counting method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-HRAATJIYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from recombinant human GluN1a/GluN2B expressed in L(tk-)cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Selectivity for their inhibitory potency against human cathepsin D.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 749.95, ALogP 5.03, HBA 7, HBD 6, PSA 157.89, QED 0.08
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Selectivity for their inhibitory potency against human cathepsin D.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Selectivity for their inhibitory potency against human cathepsin D.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 805.98, ALogP 4.53, HBA 9, HBD 7, PSA 195.8, QED 0.06
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 determined in vitro
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
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): 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: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against coagulation factor X.
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (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 Tref against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 0.231 nM (pChEMBL 9.640000343322754)
Descriptors: MW 513.64, ALogP 5.68, 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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence based assay relative to control
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki > 28183.83 nM (pChEMBL 4.550000190734863)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
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 of 5-hydroxytryptamine 1A receptor determined in vitro
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 determined in vitro
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
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 of 5-hydroxytryptamine 1A receptor determined in vitro
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 701.79, ALogP -0.67, HBA 8, HBD 11, PSA 286.09, 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 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 811.69, ALogP 0.23, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CCOC(=O)c1c(CC)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: LSMMQGJPNNFZFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Janus kinase 3
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): CCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIKey: COXRSODPRFBGSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.51, ALogP 4.76, HBA 5, HBD 1, PSA 63.79, QED 0.6
Compound (SMILES): CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
InChIKey: XQLXDIIVOCDWBZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.6, ALogP 5.48, HBA 6, HBD 0, PSA 43.7, QED 0.38
Compound (SMILES): CCCc1c(C(=O)OCC)c2c3c(ccc2n1C)OC1c2ccc(OC)cc2CCN1C3
InChIKey: QHLINTGFIHRERO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
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): 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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against Kallikrein (PK)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 581.76, ALogP 0.69, HBA 7, HBD 3, PSA 170.8, QED 0.27
Compound (SMILES): CN1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NRTKDGANVXKTQD-HSZRJFAPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against Plasmin.
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against UK.
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against Plasmin.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 29991.63 nM (pChEMBL 4.519999980926514)
Descriptors: MW 479.61, ALogP 1.79, HBA 5, HBD 3, PSA 119.59, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(SC)ccc2C1O3
InChIKey: BLBSVEUIBHKGSO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 408.52, ALogP 4.82, HBA 5, HBD 1, PSA 54.56, QED 0.5
Compound (SMILES): C=CCOC(=O)c1c(C)n(Cc2ccc(OC)cc2)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: RAVGDLZWTLVAPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 524.62, ALogP 5.81, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCOc2cccc3c2OCCO3)C1
InChIKey: VKJKMBSENXEVKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonism of 5-hydroxytryptamine 1A receptor determined in vitro
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 376.46, ALogP 4.11, HBA 4, HBD 1, PSA 46.72, QED 0.73
Compound (SMILES): COC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: IBWCPVIKXQCSIK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.46, ALogP 3.73, HBA 6, HBD 0, PSA 52.93, QED 0.62
Compound (SMILES): C=CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: HATAELBMIJKIHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 404.47, ALogP 4.28, HBA 5, HBD 1, PSA 63.79, QED 0.52
Compound (SMILES): CCCCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: XVFUETUXJMLJLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.51, ALogP 4.89, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCOc2cccc3[nH]ccc23)C1
InChIKey: RTLZRRBLSUHEBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonism of 5-hydroxytryptamine 1A receptor determined in vitro
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.45, ALogP 4.21, HBA 3, HBD 2, PSA 56.94, QED 0.56
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-XMMPIXPASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against Plasmin.
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
InChIKey: CCIUEYWVRCQMRD-HSZRJFAPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against Kallikrein (PK)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 493.59, ALogP 1.31, HBA 5, HBD 3, PSA 136.66, QED 0.25
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMRRXWBRMUATPJ-DEOSSOPVSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 536.66, ALogP 1.84, HBA 5, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZUWBXGHMVKDMQO-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 47973.34 nM (pChEMBL 4.320000171661377)
Descriptors: MW 507.62, ALogP 1.7, HBA 5, HBD 3, PSA 136.66, QED 0.33
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: XHCJAKSSSKJHNY-MEXJTYAOSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.79, ALogP 6.09, HBA 5, HBD 2, PSA 97.98, QED 0.14
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: DYRRBMLFLLRLKB-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 451.57, ALogP 4.23, HBA 6, HBD 2, PSA 80.65, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ROHIQEZPGXXMND-QHCPKHFHSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against trypsin
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ROHIQEZPGXXMND-HSZRJFAPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against Kallikrein (PK)
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 543.67, ALogP 1.12, HBA 6, HBD 3, PSA 153.73, QED 0.29
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AMRRXWBRMUATPJ-XMMPIXPASA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibitory activity against Coagulation factor XII
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 536.66, ALogP 1.84, HBA 5, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(-c5nc(C)no5)c34)OC21
InChIKey: LEYDLUKDXKBMCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 402.45, ALogP 4.29, HBA 6, HBD 1, PSA 76.41, QED 0.54
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(Cc5ccccc5)c34)OC21
InChIKey: ZNDQFSMTECRSAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 410.52, ALogP 5.53, HBA 3, HBD 1, PSA 37.49, QED 0.48
Compound (SMILES): CCN(C)C(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: KBGAIKLFNZYVGJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 405.5, ALogP 4.03, HBA 4, HBD 1, PSA 57.8, QED 0.71
Compound (SMILES): Fc1ccc2c(C3CCN(CCOc4cccc5c4OCCO5)CC3)c[nH]c2c1
InChIKey: REMMHZSMZDLMEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonism of 5-hydroxytryptamine 1A receptor determined in vitro
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 396.46, ALogP 4.34, HBA 4, HBD 1, PSA 46.72, QED 0.7
Compound (SMILES): O=C(Nc1ccc(OCCN2CCOCC2)c2ccccc12)Nc1ccnn1-c1ccccc1
InChIKey: CCSCCHWFDTVWIO-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.53, ALogP 4.38, HBA 6, HBD 2, PSA 80.65, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: IFGIZQGZVWYBFG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.48, ALogP 4.12, HBA 6, HBD 0, PSA 52.93, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)n(CC)c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: QTRFYRFDHGEFHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.51, ALogP 4.6, HBA 6, HBD 0, PSA 52.93, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(O)ccc2C1O3
InChIKey: OYHIKVPEGKDTOV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki > 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.43, ALogP 3.81, HBA 5, HBD 2, PSA 74.79, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(SCCO)cc1
InChIKey: LTXDVFFEVZJDGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 233.31, ALogP 0.42, HBA 4, HBD 2, PSA 80.39, QED 0.74
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: FVLGQHJQXSNNFU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.68, ALogP 3.36, HBA 5, HBD 3, PSA 119.59, QED 0.23
Compound (SMILES): CC(C)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: ZYSGPNCFTPUHGN-IAGOWNOFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA Reductase (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.41, ALogP 3.87, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIKey: ZYBBUFPKZJQNLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 450.6, ALogP 5.86, HBA 5, HBD 1, PSA 54.56, QED 0.38
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: YQWSBFBPYMXNID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 567.69, ALogP 6.41, HBA 7, HBD 0, PSA 93.74, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: BZHHPFLVFONUOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.72, ALogP 6.67, HBA 5, HBD 0, PSA 50.6, QED 0.2
Compound (SMILES): CCOC(=O)c1c(CC)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: OUVBYPZNWMJZAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 406.48, ALogP 4.36, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(C(=O)OCc5ccccc5)c34)OC21
InChIKey: RNEMFGJTTJMEDD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in transfected CHO cells.
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 454.53, ALogP 5.29, HBA 5, HBD 1, PSA 63.79, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CCc3ccccc3C2=O)cc(OC)c1OC
InChIKey: LTUKXOIWJPFEFJ-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1OC
InChIKey: GAWLBBIQPOSEMR-RVDMUPIBSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.35, ALogP 3.92, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: MDMJLMDBRQXOOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 351.43, ALogP 4.37, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cc2ccncc2)C1
InChIKey: LMEZSWOUANEVQS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.39, ALogP 3.63, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): N=C(N)c1ccc2cccc(N)c2c1
InChIKey: JXOUQPJAWDJHOP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 185.23, ALogP 1.71, HBA 2, HBD 3, PSA 75.89, QED 0.36
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1cnn(S(C)(=O)=O)c1
InChIKey: KQUXAFOLFXHVQN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.4, ALogP 1.8, HBA 6, HBD 2, PSA 111.06, QED 0.55
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: AECPTICWHONWNW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 289.34, ALogP 3.38, HBA 2, HBD 3, PSA 78.97, QED 0.51
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1C1CCOC1
InChIKey: ADSBUUURIYITQD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 270.33, ALogP 2.64, HBA 3, HBD 2, PSA 68.33, QED 0.67
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1ccoc1
InChIKey: KUHZANJYTBINPR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 72.24, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: ORJIHHLJBCQRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1E receptor
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 286.38, ALogP 2.72, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: QJVPWUIKUDMGJM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.4, ALogP 4.64, HBA 3, HBD 3, PSA 92.11, QED 0.37
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OC
InChIKey: SOTRSERIYXCWEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (VEGFR-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.46, ALogP 2.87, HBA 7, HBD 1, PSA 103.61, QED 0.69
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cc(C3CCOC3)c3cc(C(=N)N)ccc3c2)c1
InChIKey: HLWKBMWAJJZWIT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.51, ALogP 4.67, HBA 4, HBD 3, PSA 97.43, QED 0.4
Compound (SMILES): CCSc1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1
InChIKey: PTCHEYWURWFAME-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.52, ALogP 5.75, HBA 4, HBD 3, PSA 92.11, QED 0.21
Compound (SMILES): CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1
InChIKey: VGKVWATXDPBYQQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 447.52, ALogP 4.43, HBA 5, HBD 3, PSA 126.25, QED 0.3
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: QHMBKCCJSCSGHG-BQXGFVACSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 4.1
Measurement: Kd = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 614.74, ALogP 0.65, HBA 8, HBD 6, PSA 175.32, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JDXUSWQJCGTBLN-ZCNNSNEGSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 502.62, ALogP 0.85, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)C)cc4)CC3)c2cc1OC
InChIKey: CDPYJPHBGSGNJS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Mast/stem cell growth factor receptor (c-Kit kinase)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.53, ALogP 4.12, HBA 6, HBD 1, PSA 79.82, QED 0.65
Compound (SMILES): CCCN1Cc2c(C)cccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: IURHNFGBYOFFDB-WIYYLYMNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S197A) in C6 (glioma) cell membranes.
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.44, ALogP 4.08, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 462.46, ALogP 1.61, HBA 6, HBD 4, PSA 152.69, QED 0.33
Compound (SMILES): N=C(N)c1ccc2ccccc2c1
InChIKey: URXJHZXEUUFNKM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 170.22, ALogP 2.12, HBA 1, HBD 2, PSA 49.87, QED 0.5
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12
InChIKey: KKTZALUTXUZPSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]
InChIKey: HLXQFVXURMXRPU-UHFFFAOYSA-L
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(C3CCOC3)c2c1
InChIKey: CDJBWPMAVJSWPS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 359.43, ALogP 3.88, HBA 3, HBD 3, PSA 88.2, QED 0.49
Compound (SMILES): CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
InChIKey: IONAQTGMWFXHIX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against arachidonate 5-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.4, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC1(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1
InChIKey: MXPMNTOAZLMXKC-KUYBKGITSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 711.83, ALogP -0.27, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: RCBQYFFDMCXGIU-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 312.5, ALogP 4.47, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCN(C)CCO)cc3)c3ncnc(N)c23)c1
InChIKey: DYVPNYHYZSMFSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Tested for inhibition of protein tyrosine kinase Csk phosphorylation in intact cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.51, ALogP 3.14, HBA 7, HBD 2, PSA 89.43, QED 0.46
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-WVDRJWPYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro relative antagonist potency towards guinea pig Tachykinin receptor 2
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of 125I-NDP-MSH from mouse MC1R expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55