lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC1=NC(C)(C(C)C)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SIQOPICURLRLPJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 406.53, ALogP 5.4, HBA 3, HBD 1, PSA 69.97, QED 0.64
Compound (SMILES): CCCCC1=NC(C)(C2CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ANLGKBUSHJIPDY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 456.59, ALogP 5.41, HBA 5, HBD 1, PSA 87.13, QED 0.49
Compound (SMILES): O=CN/C=C/c1cc(O)ccc1O
InChIKey: SIHZWGODIRRSRA-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 179.18, ALogP 0.81, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): N#C/C(=C\c1cc(O)ccc1O)C(N)=O
InChIKey: AEEPXYZNJPKDOX-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): CC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Cc1ccccc1
InChIKey: LQCZMCRHJAOKLB-GVAUOCQISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 540.71, ALogP 1.8, HBA 5, HBD 4, PSA 159.98, QED 0.17
Compound (SMILES): CC(=O)O[C@H]1CC/C(C)=C\CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(=O)O)C1
InChIKey: YISUXIPPQVNPNR-HDQBXNIYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 496.73, ALogP 8.34, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): NC(=O)c1cccc(/C=C/C(=O)c2ccccc2)c1
InChIKey: WNDRMLYXTMVMKH-MDZDMXLPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for binding affinity of Human Rhinovirus (HRV) 3C Protease.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 251.29, ALogP 2.68, HBA 2, HBD 1, PSA 60.16, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: ZYOSMLUSASXSFL-YCUNKVRLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 553.74, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: ZYOSMLUSASXSFL-ZUKKLESISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.74, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: SOTHKTGJJDVXRM-QSQFVUOQSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 967.22, ALogP 2.62, HBA 9, HBD 8, PSA 258.23, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: MDQXFUZZGVWZBP-SDHOMARFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 556.66, ALogP 2.24, HBA 7, HBD 5, PSA 155.09, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: WXNQSQQYRNQOOR-YRCZKMHPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 746.93, ALogP 1.76, HBA 8, HBD 7, PSA 208.82, QED 0.09
Compound (SMILES): CCOC(=O)/C=C/c1cc(CO)cc(C(N)=O)c1
InChIKey: XVSSHBOUOZZHPA-ONEGZZNKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 0.85, HBA 4, HBD 2, PSA 89.62, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)C(C#N)c2ccc3c(c2)OCO3)c1Cl.O=C(O)C(F)(F)F
InChIKey: QVLKENSGYVUHTO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465.9, ALogP 3.72, HBA 9, HBD 1, PSA 131.52, QED 0.54
Compound (SMILES): COc1ccc(CN2C(=O)N(Cc3ccc(OC)cc3)C2=O)cc1
InChIKey: OWMIVGDBIVZZJL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for its inhibitory activity against human Serine protease chymase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 326.35, ALogP 3.26, HBA 4, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 4-estradiol as substrate in presence of NADP+ by HPLC analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S+]([O-])CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: UCALNDAYBFUTCI-AVGQJNJTSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition constant against Escherichia coli cyclopropane fatty acid synthase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 400.42, ALogP -2.42, HBA 11, HBD 5, PSA 205.69, QED 0.31
Compound (SMILES): COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[C@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-CYEXUTLASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 2 of male guinea pig lung membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MDLAAYDRRZXJIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 523.97, ALogP 7.53, HBA 2, HBD 1, PSA 23.47, QED 0.32
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccc(F)cc2F)c1
InChIKey: MDZPZVXLCCNWCQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 456.54, ALogP 5.92, HBA 4, HBD 2, PSA 68.18, QED 0.35
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccc(Cl)cc2)c1
InChIKey: LPAXFGMZPKBLRP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455, ALogP 6.29, HBA 4, HBD 2, PSA 68.18, QED 0.33
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3Cl)O2)c(=O)[nH]c1=O
InChIKey: YAEMEOKMROVANM-ZMSDIMECSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.85, ALogP 0.76, HBA 6, HBD 3, PSA 113.42, QED 0.65
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GGXUUXICJLIDEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.92, ALogP 2.67, HBA 4, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(Oc2ccccc2)c1
InChIKey: XEKOCLUFIOKTLU-HXDDMXKHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 437.54, ALogP 5.09, HBA 4, HBD 2, PSA 87.07, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: COHPQAOBLGNNRV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 2.02, HBA 5, HBD 0, PSA 56.33, QED 0.7
Compound (SMILES): N=C(N)CCCC[C@H]1C(=O)N(CCCCCc2ccccc2)[C@H]2Cc3ccccc3[C@H]12
InChIKey: QKUOYYOPSMNOBQ-RMTZWNOUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 417.6, ALogP 5.06, HBA 2, HBD 2, PSA 70.18, QED 0.3
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1COCCn1cnc(-c2ccccc2)c1C
InChIKey: XNWNIQDTLBPBOF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.58, ALogP 5.7, HBA 4, HBD 2, PSA 68.18, QED 0.38
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: NSGAZWNGXZVAEI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.66, ALogP 5.01, HBA 6, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): N=C(N)c1cccc(OCCNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GBESWEXYGNVXSU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the inhibitory activity against trypsin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 438.51, ALogP 2.09, HBA 5, HBD 4, PSA 148.36, QED 0.24
Compound (SMILES): FCCN1CCC(COc2ccc(I)cc2)CC1
InChIKey: OTGUFPDUGJBGGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.21, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Ic1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: JXQVMKWSWFFOHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.26, ALogP 3.79, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCC(CC)Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: QBBJSFUFEUXTNU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at recombinant human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-induced cAMP formation
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 352.48, ALogP 4.93, HBA 5, HBD 1, PSA 51.45, QED 0.68
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: WGGCKIOKOAQRNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 445.9, ALogP 3.79, HBA 5, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): Cc1cc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc(N(C)C)c1
InChIKey: ATPFLJYVAXSNHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.93, ALogP 3.98, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1-n1cccn1
InChIKey: VTOWCNHGZNRYSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 459.93, ALogP 4.1, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3ccc(-c4cccc(C(=O)N(CC)CC)c4)cc3C[C@@H]21
InChIKey: GNOYEZXDZMTHAR-IUAQSZDVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 582.68, ALogP 5.98, HBA 6, HBD 2, PSA 126.02, QED 0.12
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1
InChIKey: KDMQSUUXKLZVNU-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 227.29, ALogP 3.05, HBA 3, HBD 0, PSA 22, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(CCCCCc4ccccc4)[C@H]2C3)c1
InChIKey: KKVROIJUGNLEGV-YFKWQYMLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.83, ALogP 7.21, HBA 3, HBD 2, PSA 90.49, QED 0.11
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(C(=O)OC)[C@H]2C3)c1
InChIKey: UJKVEAALZSDOIJ-CWDLOFLHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.63, ALogP 4.57, HBA 5, HBD 2, PSA 116.79, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(C(=O)OCCCc4ccccc4)[C@H]2C3)c1
InChIKey: SXBVIWSLSYULRK-LLISZCHOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 608.78, ALogP 6.57, HBA 5, HBD 2, PSA 116.79, QED 0.13
Compound (SMILES): Brc1cccc(OCC2CCN(CC3CC3)CC2)c1
InChIKey: XTOXUNBIAXSPCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.26, ALogP 3.95, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: OFTGJYFRYFOIEG-ZMKOKQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src SH2 domain
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 632.56, ALogP -0.66, HBA 9, HBD 9, PSA 291.98, QED 0.09
Compound (SMILES): CCNC(=O)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3ccc(-c4cccc(C(=O)N(CC)CC)c4)cc3C[C@@H]21
InChIKey: JVDFVNJPTQHXBV-CMTIAEDTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 517.67, ALogP 4.53, HBA 4, HBD 3, PSA 119.59, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(S(=O)(=O)c4ccccc4)[C@H]2C3)c1
InChIKey: UWMOBFHBRYCOPF-QKMMQOFESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 586.76, ALogP 5.19, HBA 5, HBD 2, PSA 124.63, QED 0.18
Compound (SMILES): N#Cc1ccc(OCC2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: IFUAPMVHYZVHKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.4, ALogP 3.99, HBA 3, HBD 0, PSA 36.26, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: UOJMJBUYXYEPFX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.38, ALogP 3.95, HBA 4, HBD 3, PSA 95.86, QED 0.73
Compound (SMILES): CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1O
InChIKey: CCJUIADWUOKEND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required for 50% inhibition against Prostaglandin G/H synthase 1 from human
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 270.28, ALogP 2.81, HBA 3, HBD 2, PSA 74.6, QED 0.84
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1ccccc1)NCC2
InChIKey: GGGSEBXTKMTNBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The compound has been evaluated for its binding affinity towards Dopamine receptor D2 by displacing the radioligand [3H]YM-09151-2 (0.5 nM) in rat striatal synaptosomes.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): Cc1cccc(O)c1
InChIKey: RLSSMJSEOOYNOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 108.14, ALogP 1.7, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(COC(C)=O)[C@H]2C3)c1
InChIKey: GKIHXHVLEWLVGT-XDIPAPSNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 518.66, ALogP 4.32, HBA 5, HBD 2, PSA 116.79, QED 0.2
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (hCA II) by using esterase assay method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+]
InChIKey: LIZFYTAPXBZGBM-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was tested for its inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.4, ALogP 3.14, HBA 5, HBD 1, PSA 89.27, QED 0.78
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: RZCGFKOLPIVLDE-FQLXRVMXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 505.62, ALogP 5.01, HBA 4, HBD 3, PSA 105.27, QED 0.16
Compound (SMILES): O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1
InChIKey: KWRMWQDKOGFMKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]- haloperidol
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: YSDQQAXHVYUZIW-NFMCJANESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 3751.26
Compound (SMILES): Cc1nc(-c2ccccn2)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: UVHRIGKJFWKRMQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.43, ALogP 4.62, HBA 8, HBD 1, PSA 106.73, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@H]2[C@H]3[C@@H](CCCCC(=N)N)C(=O)N2C(=O)OC)c1
InChIKey: ZVZKYABQRFIIAV-RMTZWNOUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.63, ALogP 4.57, HBA 5, HBD 2, PSA 116.79, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@H]2[C@H]3[C@@H](CCCCC(=N)N)C(=O)N2CCCCCc2ccccc2)c1
InChIKey: ZIDHHXAACGJDRP-SHXLRKJTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 592.83, ALogP 7.21, HBA 3, HBD 2, PSA 90.49, QED 0.11
Compound (SMILES): CNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C
InChIKey: QILKJZOYDVAGPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 422.91, ALogP 3.96, HBA 4, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(N3CCC3)n2)CC1
InChIKey: SEEAACXFQOFBJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 451.37, ALogP 4.33, HBA 4, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): N#Cc1ccc(OCC2CCN(CCCF)CC2)cc1
InChIKey: KSMXCGCEJWKWOX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 276.35, ALogP 3.01, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-n2ccnc2)cc1
InChIKey: UFFFPMTWLAZBPB-FOIQADDNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 419.49, ALogP 2.31, HBA 6, HBD 3, PSA 123.09, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc[n+]([O-])c2)cc1
InChIKey: RKQMFZWVILJGHL-OPAMFIHVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): CCNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: DGXPRFFOVPWQOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 422.91, ALogP 4.04, HBA 4, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1c(OC)cc(OC)cc1OC
InChIKey: DEDKAJSKQLONJR-SEYXRHQNSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 461.69, ALogP 7.48, HBA 4, HBD 1, PSA 56.79, QED 0.16
Compound (SMILES): CNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: BGKIREVCNUFEMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 408.88, ALogP 3.65, HBA 4, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): NCC1c2ccccc2CCc2ccccc21
InChIKey: YJCNPACNIAQKNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 223.32, ALogP 2.88, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): NCC1c2ccccc2-c2ccccc21
InChIKey: WFALOHNPWGVANH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells using [3H]ketanserin
Measurement: Ki = 20833 nM (pChEMBL 4.679999828338623)
Descriptors: MW 195.27, ALogP 2.76, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): N=C(N)c1cccc(Oc2ccccc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: DUVLBBOBLCROSD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 486.55, ALogP 4.33, HBA 5, HBD 4, PSA 148.36, QED 0.23
Compound (SMILES): OCCN1CCC(COc2ccc(I)cc2)CC1
InChIKey: XHNKRIKJZZBVIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.22, ALogP 2.37, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O=c1[nH]sc2ccccc12
InChIKey: DMSMPAJRVJJAGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): c1ccc2c(c1)ccc1ccccc12
InChIKey: YNPNZTXNASCQKK-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 178.23, ALogP 3.99, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.702 nM (pChEMBL 9.149999618530273)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+](C)cc2)cc1
InChIKey: GJEPQTOOGGNJLG-UZUQRXQVSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 445.54, ALogP 2.61, HBA 4, HBD 3, PSA 109.15, QED 0.21
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCc1ccccc1N)N[N+](=O)[O-]
InChIKey: QUKNJUOIFWDXRP-NSHDSACASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory activity against Inducible nitric oxide synthase (iNOS)
Measurement: Ki = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 309.37, ALogP -0.44, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIKey: VDYACOATPFOZIO-UBWHGVKJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory concentration required to inhibit PAF binding to rabbit platelet membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.42, ALogP 3.77, HBA 5, HBD 0, PSA 53.99, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(OCC2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: HTYUTOAGQKZAEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 4.02, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): NCC1c2ccccc2C=Cc2ccccc21
InChIKey: BKZVRYQHIBSITO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 221.3, ALogP 3.26, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): N#Cc1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: IOFBNVAOCHKHPO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 270.38, ALogP 3.06, HBA 3, HBD 0, PSA 36.26, QED 0.82
Compound (SMILES): N#Cc1ccc(OCC2CCN(CCF)CC2)cc1
InChIKey: WCVQBSQHLZCNCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.33, ALogP 2.62, HBA 3, HBD 0, PSA 36.26, QED 0.82
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ncc[nH]2)cc1
InChIKey: DUWBZGDVHHHCQM-AUUYWEPGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 419.49, ALogP 2.51, HBA 5, HBD 4, PSA 133.95, QED 0.25
Compound (SMILES): N#Cc1ccc(OCC2CCN(C/C=C/I)CC2)cc1
InChIKey: QJRRQEZUOGOHQN-UNXLUWIOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.24, ALogP 3.6, HBA 3, HBD 0, PSA 36.26, QED 0.73
Compound (SMILES): COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21.CS(=O)(=O)O
InChIKey: PGYYZEKTXZRSPI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of corticotropin releasing factor receptor mediated increase in cAMP level using HEK293 cells expressing h-CRF1 receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 389.89, ALogP 3.98, HBA 7, HBD 1, PSA 74.09, QED 0.66
Compound (SMILES): C/N=C(\S)NCCCCCc1c[nH]cn1
InChIKey: BHXVXFKQYAHZKJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine bound to membranes of CHO cells expressing guinea pig H1 receptors
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.35, ALogP 1.63, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Clc1ccc(Cc2noc(CCCc3c[nH]cn3)n2)cc1
InChIKey: ZCKNMEWUKBCIAP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.77, ALogP 3.21, HBA 4, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): c1ccc(CCCCc2c[nH]cn2)cc1
InChIKey: BQTXNCXSCSNHGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 200.28, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): NCC1c2ccccc2Cc2ccccc21
InChIKey: GEICAQNIOJFRQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Mus musculus
UniProt: P34968
Assay: Binding affinity to 5-hydroxytryptamine 2C receptor measured using radioligand [3H]Mesulergine in stably transfected NIH3T3 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 209.29, ALogP 2.68, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1ccccc1C
InChIKey: CTQNGGLPUBDAKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 106.17, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(C#N)c3)n2)s1
InChIKey: JFMGVNVAZVRZMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 307.38, ALogP 3.83, HBA 6, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): COCC(COC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MDWRPTOUDPFXKK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-tyrosine-ovine-CRF from human Corticotropin releasing factor receptor 1
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 410.31, ALogP 3.79, HBA 7, HBD 1, PSA 73.57, QED 0.64
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
InChIKey: KNADXBVKFAUMCR-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.2, ALogP 6.77, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIKey: JJDRRZFRTKZLFT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 298.37, ALogP 3.67, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1
InChIKey: MEZFDQUDLQCVNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.37, ALogP 4.98, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)s1
InChIKey: OBQRUVGOWSHCPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.37, ALogP 4.98, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccccc3C(F)(F)F)n2)s1
InChIKey: IMTFOOWOQIKQFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.37, ALogP 4.98, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): Clc1cc(Cl)c(Cl)c(Cl)c1Cl
InChIKey: CEOCDNVZRAIOQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 250.34, ALogP 4.95, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: LNROMWNRSHQHCU-QJCLFNHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor binding affinity in rat brain membrane preparations by the displacement of [3H]DSLET (Opioid receptor delta 1-selective radioligand)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 946.21, ALogP 0.05, HBA 13, HBD 11, PSA 327.26, QED 0.04
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CIJBLVOZDMZNJK-YDSCLTKRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 517.63, ALogP 5.48, HBA 4, HBD 3, PSA 105.27, QED 0.15
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: HKJZTQIOEKZFJH-LOYHVIPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 540.71, ALogP 5.2, HBA 5, HBD 4, PSA 131.29, QED 0.15
Compound (SMILES): Clc1cc(Cl)cc(Cl)c1
InChIKey: XKEFYDZQGKAQCN-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 181.45, ALogP 3.65, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(N)c3)n2)s1
InChIKey: WASIAIVBEHTSIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 297.39, ALogP 3.54, HBA 6, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc([N+](=O)[O-])cc3)n2)s1
InChIKey: XSCMYZSBESWDML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.37, ALogP 3.87, HBA 7, HBD 1, PSA 93.84, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-NQVJXQQZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 2 of male guinea pig lung membrane
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: QWSOWYLXLVTODQ-WAIKUNEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 473.53, ALogP 3.49, HBA 5, HBD 4, PSA 142.57, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KHKDEFVNVUMQQM-UZUQRXQVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Ratio of human Coagulation factor IIa to that of human Coagulation factor IIa was evaluated
Measurement: Ki ~ 3250 nM (pChEMBL 5.48799991607666)
Descriptors: MW 429.52, ALogP 3.79, HBA 4, HBD 3, PSA 105.27, QED 0.29
Compound (SMILES): N/C(=N\CCC[C@H](N)CNc1cccc(N)c1)N[N+](=O)[O-]
InChIKey: COKZTIVDBVHOCZ-JTQLQIEISA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: Ki = 78600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 295.35, ALogP -0.12, HBA 6, HBD 5, PSA 157.62, QED 0.11
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@H](NC(=O)c1ccc(-c2cccc(CN)c2)cc1)C(C)C
InChIKey: ZYSXZDUQQWKJAK-CLJLJLNGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki > 3950 nM (pChEMBL 5.4029998779296875)
Descriptors: MW 486.62, ALogP 3.88, HBA 5, HBD 4, PSA 131.29, QED 0.2
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: DEIGLICSSNUYPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.37, ALogP 3.87, HBA 7, HBD 1, PSA 93.84, QED 0.58
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(F)c3)n2)s1
InChIKey: WTBNAFYSFOUZGF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 300.36, ALogP 4.1, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): N=C(NCCC[C@H](N)CNc1ccccc1CCN)N[N+](=O)[O-]
InChIKey: GVFOIXTVPJBFRA-LBPRGKRZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory activity against Inducible nitric oxide synthase (iNOS)
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 323.4, ALogP 0.01, HBA 6, HBD 6, PSA 155.12, QED 0.12
Compound (SMILES): COC(=O)[C@@H](CNC(=O)c1ccc(-c2ccccc2)cc1)Cc1cccc(C(=N)N)c1
InChIKey: KSIJTKXNOBKZFG-JOCHJYFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki > 3950 nM (pChEMBL 5.4029998779296875)
Descriptors: MW 415.49, ALogP 3.4, HBA 4, HBD 3, PSA 105.27, QED 0.3
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: WQZMRUPHVRUADR-KDJJRLJOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity of human Somatostatin receptor type 2 (hsst2) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1116.38
Compound (SMILES): Cc1nc(C)c(-c2ccnc(N(C)c3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: ADMUFKDXOCHFHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.4, ALogP 3.89, HBA 7, HBD 0, PSA 85.05, QED 0.53
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: LZVYYWCYKXAVES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.82, ALogP 4.61, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CCc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JFZUBUPLMKFLQR-LOYHVIPDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.65, ALogP 5.4, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CC(C)C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: RFHXKRXZCSWUOX-KAYWLYCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 500.64, ALogP 4.27, HBA 5, HBD 4, PSA 131.29, QED 0.18
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(=O)CCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ABFNTRQPWNXUHA-UBKPHHHOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity of human Somatostatin receptor type 2 (hsst2) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1123.33