lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2
InChIKey: RRXVUYHFDBLTEL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 331.39, ALogP 3.06, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): NC(CCSCCCCC(=O)O)C(=O)O
InChIKey: BMONDXDFXRPNKQ-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human recombinant BHMT using N-methyl-[14C]-betaine/D,L-homocysteine as substrate after 30 mins by scintiillation counting analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 235.3, ALogP 0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: HAQFBGNRXYPSQF-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3O)o2)S1
InChIKey: OYYVWNDMOQPMGE-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 305.29, ALogP 3.12, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): O=C(OCc1ccccc1)c1cccnc1
InChIKey: KVYGGMBOZFWZBQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 37289.8 nM (pChEMBL 4.429999828338623)
Descriptors: MW 213.24, ALogP 2.44, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): COc1ccc(-n2nc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: GTRCYAYRRCMTDF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 515.53, ALogP 4.53, HBA 8, HBD 0, PSA 98.8, QED 0.31
Compound (SMILES): CN[C@@H](C)[C@H](O)c1ccccc1
InChIKey: KWGRBVOPPLSCSI-WPRPVWTQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C3CCN(C(=N)N)CC3)CC2)c1
InChIKey: GPPGRYWMVDYMTH-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 589.77, ALogP 2.86, HBA 5, HBD 5, PSA 169.46, QED 0.2
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: HVNKTSWOTYAXPL-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 591.74, ALogP 2.76, HBA 6, HBD 6, PSA 187.48, QED 0.14
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(Oc3ccccc3)nc2)CC1
InChIKey: OTGQDAVVEHBHSE-VWLOTQADSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.73, ALogP 2.16, HBA 7, HBD 6, PSA 200.37, QED 0.14
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: ZEWBVTHVYJHWAH-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 585.74, ALogP 0.26, HBA 7, HBD 8, PSA 233.37, QED 0.12
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(C4Cc5cccc6cccc4c56)CC3)c2c1
InChIKey: KSNSVNQHQZZXOD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 370.47, ALogP 5.94, HBA 1, HBD 1, PSA 19.03, QED 0.46
Compound (SMILES): c1ccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc2c1
InChIKey: OSHPNNCEUZTANR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 400.53, ALogP 4.56, HBA 4, HBD 2, PSA 63.84, QED 0.53
Compound (SMILES): CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)sc4c3=O)cn2)C1
InChIKey: VKAMBSPXFFZIQB-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Affinity for human ERG channel by patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 471.51, ALogP 4.33, HBA 7, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3Cl)s2)cs1
InChIKey: AMNKYHFERGWVCB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 449.8, ALogP 5.4, HBA 5, HBD 1, PSA 59.06, QED 0.58
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CEVNTYRWLYLNLF-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 543.69, ALogP 0.73, HBA 7, HBD 6, PSA 197.49, QED 0.17
Compound (SMILES): CN(C)Cc1nnc(-c2cccc(C(C)(C)C)c2)n1-c1cccc(O)c1
InChIKey: XTUDDOLKBSGVEE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): CN(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIKey: VARCIQVXDHUYNT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]bremazocine from mouse mu opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COc1ccc(Sc2nc(O)c(C)c(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: AAXBQIIFZWWIIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against wild type HIV1 NL4-3 in MT4 cells by MTT assay
Measurement: EC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 407.32, ALogP 5.55, HBA 5, HBD 1, PSA 55.24, QED 0.56
Compound (SMILES): Cc1c(O)nc(Sc2ccccc2)nc1Cc1c(Cl)cccc1Cl
InChIKey: QUNMWJOAPIBMTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against wild type HIV1 NL4-3 in MT4 cells by MTT assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.3, ALogP 5.54, HBA 4, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccsc1
InChIKey: NLWNSKCTNYPJQF-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human NK1 receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 493.52, ALogP 5.22, HBA 4, HBD 2, PSA 44.37, QED 0.5
Compound (SMILES): O=C(O)C1CNC(c2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: DHVYHNBDKXSJGJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.48, ALogP 5.75, HBA 4, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): Cc1c(O)nc(Sc2ccc(C#N)cc2)nc1Cc1c(Cl)cccc1Cl
InChIKey: JCHLEEJXVKVOGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against wild type HIV1 NL4-3 in MT4 cells by MTT assay
Measurement: EC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.31, ALogP 5.41, HBA 5, HBD 1, PSA 69.8, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc2occc2c1
InChIKey: DIHNBIJLWDSARE-ZRJLEYOISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9 transfected in human microsome
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 501.63, ALogP 4.16, HBA 4, HBD 2, PSA 91.65, QED 0.51
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: ZGTBPFPYIIGPEC-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 625.88, ALogP 4.13, HBA 5, HBD 5, PSA 180.75, QED 0.16
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(Cc3ccncc3)cc2)CC1
InChIKey: OPRRBUYXVSMDBX-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 590.75, ALogP 1.96, HBA 6, HBD 6, PSA 191.14, QED 0.14
Compound (SMILES): N=C(N)NCCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCNC(=N)N)CC2)cc1
InChIKey: ISIVCLJSXCJXFI-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 627.78, ALogP -0.22, HBA 7, HBD 10, PSA 269.25, QED 0.1
Compound (SMILES): c1ccc(Oc2ccc3n[nH]c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: VFUZEFVLUHADNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 492.63, ALogP 6.35, HBA 5, HBD 2, PSA 73.07, QED 0.3
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCC(c3c[nH]c4ncccc34)CC1)C2
InChIKey: AWKSCYYXWJOSAA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.47, ALogP 5.19, HBA 2, HBD 1, PSA 31.92, QED 0.54
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIKey: JYJDBVCYQJCOFY-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 581.79, ALogP 3.02, HBA 5, HBD 6, PSA 178.25, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
InChIKey: SMWFHLHWOOWYAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.68, ALogP 5.48, HBA 5, HBD 4, PSA 104.97, QED 0.29
Compound (SMILES): N=C(N)NCCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JDNINFOPGNBPKV-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 563.73, ALogP 2.52, HBA 5, HBD 6, PSA 178.25, QED 0.12
Compound (SMILES): Fc1ccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc2c1
InChIKey: LRYKPJMJKRDDIX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 418.52, ALogP 4.7, HBA 4, HBD 2, PSA 63.84, QED 0.51
Compound (SMILES): c1ccc(COc2ccc3c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)[nH]nc3c2)cc1
InChIKey: VDSFUPFAWFPWHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=N)N)CC2)c(C(C)C)c1
InChIKey: KLEBFXRZYSRXSC-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 583.8, ALogP 3.27, HBA 5, HBD 5, PSA 169.46, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCCN)CC2)c1
InChIKey: XZWRXRGAHZNWCO-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.69, ALogP 2.99, HBA 5, HBD 4, PSA 142.37, QED 0.24
Compound (SMILES): N=C(N)NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCNC(=N)N)CC2)c1
InChIKey: BKCHBFZGPMTYRC-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 627.78, ALogP -0.22, HBA 7, HBD 10, PSA 269.25, QED 0.1
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIKey: BLLBAGSMDDITHA-IPHXSNPTSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.49, ALogP 5.43, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCNCC2)c1
InChIKey: CYIQGJWVIMAQCK-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 497.67, ALogP 2.34, HBA 5, HBD 4, PSA 128.38, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCN(C(=N)N)CC2)c1
InChIKey: NIWIENJDMXAAME-DEOSSOPVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 539.71, ALogP 1.95, HBA 5, HBD 5, PSA 169.46, QED 0.25
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C3CCNCC3)CC2)c1
InChIKey: QACZHTZZUSYTGR-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.73, ALogP 3.25, HBA 5, HBD 4, PSA 128.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCC(F)(F)CC5)cc4)n3)cc2)C1
InChIKey: KRYWDAJMWJBMNZ-OPAMFIHVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.52, ALogP 5.82, HBA 5, HBD 2, PSA 88.25, QED 0.47
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JLNWQCVTYJZHGE-VWLOTQADSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.66, ALogP 2.6, HBA 5, HBD 4, PSA 142.37, QED 0.26
Compound (SMILES): Clc1cccc2c(C3CCN(C4Cc5cccc6cccc4c56)CC3)c[nH]c12
InChIKey: OEGLFKRSUMLJAB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 386.93, ALogP 6.45, HBA 1, HBD 1, PSA 19.03, QED 0.42
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: ACVPPNXFXGZKPH-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 549.7, ALogP 2.13, HBA 5, HBD 6, PSA 178.25, QED 0.17
Compound (SMILES): c1ccc(COc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: AQYYPSFZMCKSEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): COc1ccc(Sc2nc(O)c(C)c(Cc3c(Cl)cccc3Cl)n2)cn1
InChIKey: BXGQMSIGOYPUDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against wild type HIV1 NL4-3 in MT4 cells by MTT assay
Measurement: EC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 408.31, ALogP 4.94, HBA 6, HBD 1, PSA 68.13, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1cc(NCc2cnc(Nc3ccccn3)s2)c(F)cc1F
InChIKey: CUPLTRAPYIXFAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.44, ALogP 4.06, HBA 6, HBD 3, PSA 78.94, QED 0.56
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: BKOKSJAQZJNVPN-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 549.7, ALogP 2.13, HBA 5, HBD 6, PSA 178.25, QED 0.17
Compound (SMILES): O=C(O)CC1CNC(c2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: UNTMCOZQSGVJBE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 461.51, ALogP 6.14, HBA 4, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1
InChIKey: DPOJEFZKFIWUGN-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 307.4, ALogP 2.64, HBA 3, HBD 2, PSA 78.91, QED 0.86
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4C[C@H](CC(=O)O)CN4)cc3)no2)cc1
InChIKey: DOAHOEVWZUKZMM-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 2, PSA 88.25, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4C[C@@H](CC(=O)O)CN4)cc3)no2)cc1
InChIKey: DOAHOEVWZUKZMM-LAUBAEHRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 2, PSA 88.25, QED 0.59
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(C2Cc3cccc4cccc2c34)CC1
InChIKey: OGLIFFKVFKYPEO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 400.95, ALogP 6.76, HBA 1, HBD 1, PSA 19.03, QED 0.39
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)cc4)n3)cc2)C1
InChIKey: ZYJFERBFOURDFL-OPAMFIHVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.51, ALogP 5.19, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIKey: AEINVRKYWDZAKS-UZUQRXQVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 431.54, ALogP 5.58, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)CCN)cc2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: IUZFOKCCMJNLLQ-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 543.69, ALogP 0.73, HBA 7, HBD 6, PSA 197.49, QED 0.17
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1
InChIKey: QMNAPCZIOKPJDQ-DNVCBOLYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 445.44, ALogP 5.02, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): COc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1
InChIKey: DVSFSADBOJYPGF-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  15200 nM (pChEMBL 4.817999839782715)
Descriptors: MW 402.55, ALogP 4.2, HBA 7, HBD 2, PSA 90.13, QED 0.5
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: BBSZLQMSIMSHSW-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 654.88, ALogP 2.56, HBA 6, HBD 5, PSA 201.06, QED 0.16
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIKey: VBKUOMYCYPUADB-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 610.78, ALogP 1.45, HBA 6, HBD 6, PSA 198.56, QED 0.16
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)cc1
InChIKey: WVAPDSKWUGJHOT-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.77, ALogP 0.88, HBA 6, HBD 5, PSA 201.06, QED 0.18
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: USBBTJRFWQTEPV-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 604.74, ALogP 1.07, HBA 6, HBD 6, PSA 198.56, QED 0.14
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(C)c(Br)c3)c2c1
InChIKey: IFNSWWMCNCFUKV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 457.32, ALogP 5.4, HBA 6, HBD 1, PSA 77.52, QED 0.5
Compound (SMILES): c1ccc(Nc2ncc(-c3ccnc(OC4CCCCC4)n3)s2)nc1
InChIKey: GNHNRVSQWNAGHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 353.45, ALogP 4.45, HBA 7, HBD 1, PSA 72.82, QED 0.73
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
InChIKey: KRIXHIHYAWAVJT-SDHSZQHLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JFUQGOKQNWYPFR-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 557.72, ALogP 1.13, HBA 7, HBD 6, PSA 197.49, QED 0.16
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: TUZNCXRMWDUVNX-BFLUCZKCSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.54, ALogP 2.77, HBA 6, HBD 3, PSA 96.35, QED 0.36
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: PAEBEUZTAPIOIO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 384.87, ALogP 4.6, HBA 4, HBD 2, PSA 68.06, QED 0.69
Compound (SMILES): Cc1cnc(OC2CCCCC2)nc1-c1cnc(Nc2ccccn2)s1
InChIKey: LZCHLXVPHWVKTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.48, ALogP 4.76, HBA 7, HBD 1, PSA 72.82, QED 0.7
Compound (SMILES): Cc1cc(-c2cnc(Nc3ccccn3)s2)nc(OC2CCCCC2)n1
InChIKey: YEZLWBMZTQEIQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.48, ALogP 4.76, HBA 7, HBD 1, PSA 72.82, QED 0.7
Compound (SMILES): Cn1c(C(C)(C)C)c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n1-c1ccccc1
InChIKey: ZLYDOKIRSQSMRT-UHFFFAOYSA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Agonist activity at mouse FPR3 expressed in CHO-A12 cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.89, ALogP 4.77, HBA 4, HBD 2, PSA 68.06, QED 0.67
Compound (SMILES): Cc1cc(-c2cnc(Nc3cnc(CN4CCN(C)CC4)cn3)s2)nc(OC2CCCCC2)n1
InChIKey: DLIDUXYWQPLFEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 480.64, ALogP 3.9, HBA 10, HBD 1, PSA 92.19, QED 0.54
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)CCc2cccc3ccccc23)CC1
InChIKey: ROYQVQQJZIIACW-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 606.75, ALogP 0.74, HBA 6, HBD 6, PSA 198.56, QED 0.13
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(C(C)C)c1
InChIKey: XKXAXFJNQDWDNX-HKBQPEDESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 652.91, ALogP 3.9, HBA 6, HBD 4, PSA 148.69, QED 0.21
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)C3CCN(C(=N)N)CC3)CC2)c(C(C)C)c1
InChIKey: KSEVHDWJTMMENT-HKBQPEDESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 694.95, ALogP 3.51, HBA 6, HBD 5, PSA 189.77, QED 0.18
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(F)cc1F
InChIKey: KUYYTTWJIWYFTJ-WXFUMESZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9 transfected in human microsome
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 483.56, ALogP 3.25, HBA 3, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: VPNIQGRFZCTBEZ-SPTGULJVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated 1 hr before substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 578.74, ALogP 3.03, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: HHNGYTVWOXXKET-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 508.6, ALogP 2, HBA 7, HBD 2, PSA 124.16, QED 0.39
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN)CC2)c(C(C)C)c1
InChIKey: WATXEHGLYJKXOF-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 612.84, ALogP 3.25, HBA 6, HBD 4, PSA 162.68, QED 0.21
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: UVAYEBNBNNJWHZ-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 668.91, ALogP 2.95, HBA 6, HBD 5, PSA 201.06, QED 0.12
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)[nH]c2n(C)c1=O
InChIKey: BQORHOPXTSANCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 439.5, ALogP 1.15, HBA 7, HBD 2, PSA 118.85, QED 0.47
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCCN)CC2)c(C(C)C)c1
InChIKey: XIXFFEVKOUVTRE-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 626.87, ALogP 3.64, HBA 6, HBD 4, PSA 162.68, QED 0.2
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CN=C(N)N)CC2)c(C(C)C)c1
InChIKey: BTEJJFXSYIBEFP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 640.85, ALogP 2.17, HBA 6, HBD 5, PSA 201.06, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCN(C(=O)C3CCN(C(=N)N)CC3)CC2)c1
InChIKey: ISJHUGBFRNYINE-LJAQVGFWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 644.8, ALogP 1.8, HBA 6, HBD 5, PSA 189.77, QED 0.17
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)C3CCNCC3)CC2)c(C(C)C)c1
InChIKey: JEISJIQYKNPETD-YTTGMZPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 666.93, ALogP 4.29, HBA 6, HBD 4, PSA 148.69, QED 0.21
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)C3CCN(C(=N)N)CC3)CC2)c(C(C)C)c1
InChIKey: UJZLHOJWUWBESX-YTTGMZPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 708.97, ALogP 3.9, HBA 6, HBD 5, PSA 189.77, QED 0.17
Compound (SMILES): N=C(NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1
InChIKey: NIOHELZQFBGCEO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.73, ALogP 1.07, HBA 6, HBD 5, PSA 142.8, QED 0.41
Compound (SMILES): O=c1ccn(CCC(CO)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: AROLDFLIRWDCKX-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase I117A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 455.56, ALogP 3.12, HBA 5, HBD 3, PSA 87.12, QED 0.32
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3ccccc3Cl)[nH]n2)c1
InChIKey: PKSOTLMRJPMQCC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.75, ALogP 4.11, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccccc1
InChIKey: KXDROGADUISDGY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.76, ALogP 0.54, HBA 5, HBD 4, PSA 145.3, QED 0.48
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: VNLJNTQFRVSHJS-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 578.7, ALogP 0.56, HBA 6, HBD 6, PSA 198.56, QED 0.15
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VSKFZMDOAIUAML-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 578.7, ALogP 0.56, HBA 6, HBD 6, PSA 198.56, QED 0.15
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C)c(Cl)c2)n1
InChIKey: UHRJSAKDHQPMAD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 401.85, ALogP 4.56, HBA 6, HBD 1, PSA 98.34, QED 0.62
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4nc(Cl)ccc4n3)CC2)cc1
InChIKey: AGMWTWZTMQSDHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell membrane
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.26, ALogP 3.36, HBA 5, HBD 0, PSA 36.67, QED 0.72
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: MYXSLNKSJWBHRW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.43, ALogP 4.39, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: AOXVYFLXNZEUPI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 400.86, ALogP 5.17, HBA 5, HBD 1, PSA 85.45, QED 0.59
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1
InChIKey: BIARYCFROFVWEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell membrane
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 310.38, ALogP 2.8, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1Cl
InChIKey: CVPLGARGNFQLNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell membrane
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 361.28, ALogP 3.96, HBA 4, HBD 0, PSA 23.78, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3ccccc3n2)CC1
InChIKey: QGLGNPCWSBQHAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in porcine cortical membrane
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.41, ALogP 2.67, HBA 5, HBD 0, PSA 33.01, QED 0.74
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: XFZAVJIHTVSJPW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [35S]GTPgammaS from human S1P1 receptor expressed in CHO cells
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 434.41, ALogP 5.54, HBA 5, HBD 1, PSA 85.45, QED 0.53
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1
InChIKey: NSWRCNIUQFRZFO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Clc1ccc2nc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cn2n1
InChIKey: YJBGSZUYOGPUMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell membrane
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.71, ALogP 4.01, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIKey: SCXSQUUTGCWHFU-WJOKGBTCSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of P450 1A1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.8, ALogP 4.85, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): COc1cccc(C(=O)Nc2nc(C)cs2)c1
InChIKey: PAGPVSQZNPBQLP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.31, ALogP 2.71, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3nc(Cl)ccc3n2)CC1
InChIKey: GSYFEKZSWFXBAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell membrane
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 357.85, ALogP 2.71, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(I)ccc3n2)CC1
InChIKey: LAVWIAQCYKFCMG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 448.31, ALogP 3.27, HBA 5, HBD 0, PSA 33.01, QED 0.57
Compound (SMILES): COc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: PXSATUQXASGWQE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 252.27, ALogP 2.77, HBA 3, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
InChIKey: JVYYPXLIZVPGAD-GHXNOFRVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.29, ALogP 3.18, HBA 6, HBD 1, PSA 102.45, QED 0.53
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2ccccc12
InChIKey: CXPIFTCBANXJNX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: HAQFBGNRXYPSQF-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3O)o2)S1
InChIKey: OYYVWNDMOQPMGE-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 305.29, ALogP 3.12, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): CN[C@@H](C)[C@H](O)c1ccccc1
InChIKey: KWGRBVOPPLSCSI-WPRPVWTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Br)cc3Cl)s2)cs1
InChIKey: AMNKYHFERGWVCB-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 12487 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.8, ALogP 5.4, HBA 5, HBD 1, PSA 59.06, QED 0.58
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CEVNTYRWLYLNLF-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 543.69, ALogP 0.73, HBA 7, HBD 6, PSA 197.49, QED 0.17
Compound (SMILES): CN(C)Cc1nnc(-c2cccc(C(C)(C)C)c2)n1-c1cccc(O)c1
InChIKey: XTUDDOLKBSGVEE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): CN(C)Cc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(O)c1
InChIKey: VARCIQVXDHUYNT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]bremazocine from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccsc1
InChIKey: NLWNSKCTNYPJQF-IBGZPJMESA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Binding affinity to CCR8
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.52, ALogP 5.22, HBA 4, HBD 2, PSA 44.37, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc2occc2c1
InChIKey: DIHNBIJLWDSARE-ZRJLEYOISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP450 1A2 transfected in human microsome
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 501.63, ALogP 4.16, HBA 4, HBD 2, PSA 91.65, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
InChIKey: SMWFHLHWOOWYAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.68, ALogP 5.48, HBA 5, HBD 4, PSA 104.97, QED 0.29