lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2ncnc(N[C@@H](C)c3ccccc3)c12
InChIKey: PQWKBENBHSNINP-HKUYNNGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.5, ALogP 5.83, HBA 4, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCNCC3)cc2)cc1
InChIKey: QPSBVVFMTSFAJY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.49, ALogP 2.09, HBA 5, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): Cc1nccn1-c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: FPJQFZBVRKRMTC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 445.44, ALogP 3.85, HBA 8, HBD 4, PSA 156.57, QED 0.25
Compound (SMILES): N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-n4ccnc4)c3)n2)c1
InChIKey: KUPOJJBTUCGDJK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.41, ALogP 3.54, HBA 8, HBD 4, PSA 156.57, QED 0.26
Compound (SMILES): CN1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21
InChIKey: XPDDXCKDXJEOPS-WPWBMXPQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 430.53, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.53
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)Oc1ccccc1
InChIKey: AAEKULYONKUBOZ-AQZKVIQRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 4574 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.87, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C
InChIKey: OMBOXYLBBHNWHL-VOFREWHGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 2085 nM (pChEMBL 5.679999828338623)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN(C)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: NQEZOAWZPBBAGJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.41, ALogP 3.42, HBA 7, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC([C@H]2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-JOCCSCBKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 10845 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCC1CCCCC1)C(=O)CCCC1CCNCC1
InChIKey: CJNYEVSPMJVADZ-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.65, ALogP 2.05, HBA 5, HBD 4, PSA 127.84, QED 0.3
Compound (SMILES): c1ccc(-c2nn[nH]n2)nc1
InChIKey: LQWXEEDCMLEVHU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 147.14, ALogP 0.26, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C(O)CCc1cc(I)c(O)c(I)c1
InChIKey: REWXSFYNOFYMNX-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition constant for HCV NS3 protease substrate binding site
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 417.97, ALogP 2.62, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): CC(C)[C@H]1C[C@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: IVRKCBSUZUYYCM-XYEMOUPBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: The compound was evaluated for inhibition of cathepsin B from human liver
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 555.68, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.28
Compound (SMILES): CC(C)[C@@H]1C[C@@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: IVRKCBSUZUYYCM-DRVYDUGISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: The compound was evaluated for inhibition of cathepsin B from human liver
Measurement: Ki = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 555.68, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.28
Compound (SMILES): CC(C)[C@@H]1C[C@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: IVRKCBSUZUYYCM-NTBNWUQQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: The compound was evaluated for inhibition of cathepsin B from human liver
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 555.68, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.28
Compound (SMILES): CCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: ILTCMGUVAAYHSE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.55, ALogP 2.96, HBA 6, HBD 2, PSA 122.24, QED 0.6
Compound (SMILES): CNC(=O)[C@H](CC1CCCN(C(=N)N)C1)NC(=O)CN1C(=O)CN(CCCc2ccccc2)C(=O)[C@H]1Cc1ccccc1
InChIKey: LAWJGTHRQJWMDO-GDRMZMBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 589.74, ALogP 1.13, HBA 5, HBD 4, PSA 151.93, QED 0.22
Compound (SMILES): C#CC(O)C12CCCC=C1CCC1C3CCC(=O)C3(C)CCC12
InChIKey: PNYTVFWLOYBJNO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione
Measurement: Ki = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC12CCC3C(CCC4=CCCCC43C)C1C[C@H](Br)C2=O
InChIKey: GSOJBPSBUAABDR-UKWBUSNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1-beta-3H]-androstenedione
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.33, ALogP 5.28, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): Cc1c(F)c(Oc2cccc(OC(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: HEHAHFSXWKGXJN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.42, ALogP 5.32, HBA 5, HBD 2, PSA 90.45, QED 0.4
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1)C(=O)O
InChIKey: LEYRYXRGQIDXPJ-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.59, ALogP 0.72, HBA 6, HBD 5, PSA 165.14, QED 0.21
Compound (SMILES): CCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: NMPOSNRHZIWLLL-HEWHGDCOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 26808 nM (pChEMBL 4.570000171661377)
Descriptors: MW 317.38, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(Cc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: CUHNSOWMTFMZFS-XBCLTQTASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 615.76, ALogP 2.29, HBA 7, HBD 3, PSA 152.79, QED 0.17
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: QFPAHFXWNHVKRV-GDRMZMBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 629.79, ALogP 2.33, HBA 7, HBD 3, PSA 152.79, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIKey: ICQOWIXIHDDXDI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 240.26, ALogP 2.92, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)[C@H]2O)C1=O
InChIKey: YLPFNSPUPARBLY-LTMIRXACSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity was evaluated against thrombin factor Xa (FXa)
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.11
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(=O)Cc3ccccc3)[C@H]2S(=O)(=O)C1
InChIKey: SSACDUNHDNYWAZ-AZUAARDMSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory concentration which is required to cause 50% inhibition of alpha-chymotrypsin enzyme
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.51, ALogP 0.9, HBA 9, HBD 0, PSA 133.35, QED 0.33
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCC1CCNCC1
InChIKey: WGHKPKSITIVVNZ-JXFKEZNVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.57, ALogP 0.19, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(C)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: IOANZCGEYMTXEK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 520.6, ALogP 2.93, HBA 7, HBD 1, PSA 122.68, QED 0.47
Compound (SMILES): Nc1ccc(-c2ccc(N)c(O)c2)cc1O
InChIKey: ZGDMDBHLKNQPSD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 216.24, ALogP 1.93, HBA 4, HBD 4, PSA 92.5, QED 0.43
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NC(C(=O)O)C2CCN(C(=O)OCCOC)CC2)cc1
InChIKey: IRVGVLJCCVMVAY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 472.56, ALogP 2.09, HBA 7, HBD 2, PSA 131.47, QED 0.44
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccc(Cl)c(Cl)c2)C(=O)c2nccs2)C1
InChIKey: OYDBTBRYXPDRDL-SCXVOSTRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 712.7, ALogP 4.03, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): Cc1ccc(Oc2cccc3nc(N)nc(N)c23)cc1
InChIKey: BYDBBHVBHPKCHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 266.3, ALogP 2.89, HBA 5, HBD 2, PSA 87.05, QED 0.74
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)O)C(C)C)C(=O)CCCC1CCNCC1
InChIKey: WGHKPKSITIVVNZ-OXJNMPFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.57, ALogP 0.19, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): COC(=O)N(CC(=O)O)C(=O)c1c(F)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: WHJWOQBDTIOZCC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 403.28, ALogP 3.3, HBA 5, HBD 1, PSA 93.14, QED 0.79
Compound (SMILES): COC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: SBYCYYMPCYJMTP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 462.52, ALogP 2.57, HBA 6, HBD 2, PSA 122.24, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)OC(C)C)CC3)cc2)cc1
InChIKey: HGCZRPPCNXJXAB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 490.58, ALogP 3.35, HBA 6, HBD 2, PSA 122.24, QED 0.58
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCNCC1
InChIKey: QKHMFBKXTNQCTM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory concentration against Opioid receptor mu 1 using [3H]DAMGO ligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 233.31, ALogP 1.87, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1CCC2C(N)=NC(N)=NC2C1
InChIKey: AUPBKMAUDTWWPQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 180.25, ALogP 0.48, HBA 4, HBD 2, PSA 76.76, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1C(=O)CN(CCCc2ccccc2)C(=O)[C@H]1Cc1ccccc1)C(=O)c1nccs1
InChIKey: KWERQAONXGOPNU-LOSJGSFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 603.75, ALogP 1.99, HBA 7, HBD 4, PSA 161.58, QED 0.09
Compound (SMILES): CCCCN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C(=N)N)C2)C(=O)c2nccs2)[C@H](Cc2ccccc2)C1=O
InChIKey: YCOAEUYHPZQNMJ-ATTQYFOMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 581.74, ALogP 1.89, HBA 7, HBD 3, PSA 152.79, QED 0.2
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccc(Cl)c(Cl)c3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1
InChIKey: YPBNWRJKYNSCAT-SCXVOSTRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 712.7, ALogP 4.03, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(=O)C3)[nH]c2n(CCC)c1=O
InChIKey: RUHGOZFOVBMWOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 318.38, ALogP 1.54, HBA 6, HBD 1, PSA 89.75, QED 0.91
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)N2CCCC2)C1
InChIKey: VTWLJGCFBJENLV-YHCMTOLSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 629.81, ALogP 2, HBA 5, HBD 3, PSA 143.14, QED 0.24
Compound (SMILES): CCOC(=O)[C@H]1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC[C@@H]1c1ccccc1
InChIKey: IPBOROXXRHATRV-IRLDBZIGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.04, ALogP 3.93, HBA 6, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): CCOC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1
InChIKey: UZNHOYQJOOERKP-XZOQPEGZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 552.71, ALogP 1.98, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(Cc2ccccn2)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: BLYHHTXBRXLLOI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 597.69, ALogP 3.9, HBA 8, HBD 1, PSA 135.57, QED 0.31
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1
InChIKey: RDLVGARUIUOEQM-VICIGFPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 693.87, ALogP 3.87, HBA 7, HBD 3, PSA 152.79, QED 0.11
Compound (SMILES): CC(C)[C@H]1C[C@@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: IVRKCBSUZUYYCM-FAVMAGOISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: The compound was evaluated for inhibition of cathepsin B from human liver
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 555.68, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.28
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: CFKBIVHRJZFIMD-DQEYMECFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 568.67, ALogP 1.93, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): N#Cc1cc(Cl)ccc1N/C(N)=N/C(=N)N
InChIKey: OXQILUPNLGVNIF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 236.67, ALogP 0.83, HBA 2, HBD 4, PSA 124.07, QED 0.43
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: WHDJEAZLMYPLGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.4, ALogP 2.42, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIKey: YWECCEXWKFHHQJ-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 260.68, ALogP 3.27, HBA 2, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(SC)cc3)cc2)C(=O)O)CC1
InChIKey: FNURWSLLBXZLRC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 522.65, ALogP 3.3, HBA 7, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)O)CC1
InChIKey: PYGZWPVJQNBFNS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 492.55, ALogP 2.71, HBA 7, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): Nc1nc(N)c2c(OCc3ccc(C(F)(F)F)cc3)cccc2n1
InChIKey: KMWVEFVCYFWEAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.3, ALogP 3.39, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CC(=O)N[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DMSXHRHXAOCALT-TZRRMPRUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for inhibitory constant against Angiotensin I converting enzyme
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 547.56, ALogP 1.79, HBA 7, HBD 6, PSA 174.29, QED 0.29
Compound (SMILES): COCCOC(=O)N1CCC(C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)CC1
InChIKey: IMQVPVWXNJYVAS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 476.55, ALogP 2.58, HBA 6, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): O=C(CC(CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease-2
Measurement: IC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): COc1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C(=N)N)C3)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: HHIIMRNIOQCDJV-GXRAEGJDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 673.84, ALogP 2.73, HBA 8, HBD 3, PSA 162.02, QED 0.13
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NC[C@@H](C)O)nc21
InChIKey: JEJQCXCBSIHCGU-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.43, ALogP 2.81, HBA 7, HBD 3, PSA 87.89, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccccc1
InChIKey: XAUGWFWQVYXATQ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by saturation transfer difference-NMR analysis
Measurement: Kd = 600000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 233.29, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): O=C(O)c1cc2ccccc2o1
InChIKey: OFFSPAZVIVZPHU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 162.14, ALogP 2.13, HBA 2, HBD 1, PSA 50.44, QED 0.7
Compound (SMILES): CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)[C@@H]2O)C1=O
InChIKey: YLPFNSPUPARBLY-GWJPWWOOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity was evaluated against thrombin factor Xa (FXa)
Measurement: IC50 = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.11
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)ncnc21
InChIKey: JBLZWJCKPDQCNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.34, ALogP 3.02, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): O=C(O)c1cc2ccccc2s1
InChIKey: DYSJMQABFPKAQM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant for Protein-tyrosine phosphatase 1B
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 178.21, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC(C)n1cnc2c(N)nc(NCCCO)nc21
InChIKey: PGSHABRJZCOCPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 250.31, ALogP 0.78, HBA 7, HBD 3, PSA 101.88, QED 0.68
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CC(C)(C)CCN2)c2ccccc21
InChIKey: JNKWTCHATBWSQL-QPPBQGQZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancreatic tissue.
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 461.61, ALogP 4.47, HBA 4, HBD 3, PSA 85.83, QED 0.61
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccn2)c2ccccc21
InChIKey: JMPBEXMAAHRJQV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 498.59, ALogP 3.59, HBA 5, HBD 2, PSA 107, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CZIHNRWJTSTCEX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 7898 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.27, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1
InChIKey: QYERABWMFRRINX-XWEVFREBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 445.57, ALogP 3.99, HBA 4, HBD 2, PSA 77.04, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: ZMUBIYUMHFIWON-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity against Cholecystokinin type B receptor from guinea pig cortex using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 419.53, ALogP 3.74, HBA 4, HBD 2, PSA 77.04, QED 0.78
Compound (SMILES): CC(C)n1cnc2c(NC34CC5CC(CC(C5)C3)C4)nc(NCCCO)nc21
InChIKey: USRDCEFPCOKVLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.53, ALogP 3.58, HBA 7, HBD 3, PSA 87.89, QED 0.63
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)CCC3)N=C([C@H]2CC(C)(C)CCN2)c2ccccc21
InChIKey: KPKAKISYCQZDSK-QPPBQGQZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancreatic tissue.
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 459.59, ALogP 3.87, HBA 4, HBD 3, PSA 85.83, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: PGOJZWSRPJMLLS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity against Cholecystokinin type B receptor from guinea pig cortex using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 391.48, ALogP 2.96, HBA 4, HBD 2, PSA 77.04, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(C)C2=O)c1
InChIKey: FEOFIDRZRJFJTQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.45, ALogP 3.35, HBA 4, HBD 2, PSA 86.69, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1C(=O)CN(CCCc2ccccc2)C(=O)[C@@H]1Cc1ccccc1)C(=O)c1nccs1
InChIKey: KWERQAONXGOPNU-DQEYMECFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 603.75, ALogP 1.99, HBA 7, HBD 4, PSA 161.58, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: YYVIHIOZJIZFQV-RGXIATLPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 595.77, ALogP 2.13, HBA 7, HBD 3, PSA 152.79, QED 0.19
Compound (SMILES): Cc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: KVOJTUXGYQVLAJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@@](N)(Cc3ccccc3)C2=O)[C@H]1O
InChIKey: MJWDBCUSOIFRIS-XAUMDUMWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin cleavage of the chromogenic substrate
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.5, ALogP -0.66, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(c2cccc[n+]2C)c2ccccc21.[I-]
InChIKey: BKTVLOZOMSMHRD-YCBFMBTMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancreatic tissue.
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 513.62, ALogP 3.02, HBA 4, HBD 2, PSA 97.99, QED 0.48
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: FIJREYYHBSOWPF-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of radiolabeled fibrinogen binding to activated human platelets
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.62, ALogP 0.97, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)Oc1ccccc1
InChIKey: RLATZNIHDCUZGM-REINYZJRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 37435 nM (pChEMBL 4.429999828338623)
Descriptors: MW 365.43, ALogP 3.3, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: NGJWCZYRIKMKEP-KFIMKLJYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]mazindol binding to Norepinephrine transporter
Measurement: IC50 = 23547 nM (pChEMBL 4.630000114440918)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc(N)c(C)c2)ccc1N
InChIKey: NUIURNJTPRWVAP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.3, ALogP 3.13, HBA 2, HBD 2, PSA 52.04, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C([C@H]3CCC(C)(C)CCN3)c3ccccc3N(C)C2=O)c1
InChIKey: GEZSVVYDSSUCDY-OFNKIYASSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancreatic tissue.
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 447.58, ALogP 4.08, HBA 4, HBD 3, PSA 85.83, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12
InChIKey: MUFHTXZKTCEFJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of DNA-dependent DNA polymerase activity
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 541.73, ALogP 6.75, HBA 5, HBD 3, PSA 137.84, QED 0.15
Compound (SMILES): CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
InChIKey: DPKHZNPWBDQZCN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase (Compound released from DNA/DNA heteroduplex derivatized resin [sequence (TTAGGG)3)
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 265.36, ALogP 3.52, HBA 3, HBD 0, PSA 19.37, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O
InChIKey: MAZCFXDIYXGRAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 283.35, ALogP -0.39, HBA 6, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCC(C)(C)CCN2C)c2ccccc21
InChIKey: JURXRRONKJCFBV-RSXGOPAZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancreatic tissue.
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 489.66, ALogP 5.2, HBA 4, HBD 2, PSA 77.04, QED 0.61
Compound (SMILES): CN1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIKey: ZIOPDYCPXKKNRJ-KJWPAHLWSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 412.54, ALogP 3.5, HBA 5, HBD 1, PSA 52.98, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: XTTYEBLAICLDJE-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 271.27, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): CN1[C@@H](Cc2c[nH]c3ccc(-n4ccnc4)cc23)C[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIKey: NYNSVPFVHILFCW-JJTGBXKASA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 411.55, ALogP 4.1, HBA 4, HBD 1, PSA 40.09, QED 0.54
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)NO
InChIKey: QPQXHUPMOXYPRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for inhibitory activity against 5-Lipoxygenase in human polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 249.35, ALogP 3.47, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCC(C)(C)CCN2)c2ccccc21
InChIKey: YCUOUSYLFOADST-RDGATRHJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancreatic tissue.
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 475.64, ALogP 4.86, HBA 4, HBD 3, PSA 85.83, QED 0.58
Compound (SMILES): CN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C(=N)N)C2)C(=O)c2nccs2)[C@@H](Cc2ccc3ccccc3c2)C1=O
InChIKey: UBHFIMZNODJJLQ-BMTNDILFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 589.72, ALogP 1.87, HBA 7, HBD 3, PSA 152.79, QED 0.2
Compound (SMILES): c1cncc(-c2nc3ccccc3[nH]2)c1
InChIKey: BOUOQESVDURNSB-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 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(O)c56)CC[C@]4(C)C3CC[C@]12C
InChIKey: AGIZTRWBPPVJAN-RFLFVGJXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of DNA-dependent DNA polymerase activity
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 731.97, ALogP 9, HBA 7, HBD 4, PSA 167.3, QED 0.15
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 by stopped-flow CO2 hydration method
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): CCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: GQEBJZBXGMJVOU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.93, ALogP 4.74, HBA 6, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc(Cl)cc2)cc1
InChIKey: HBPRCALADDGDIK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-amino phenylmercuric acetate-activated MMP9 using Mca-P-L-G-L-Dap(Dnp)-A-R-NH2 as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.84, ALogP 2.04, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4CCCC4C3)[nH]c2n(CCC)c1=O
InChIKey: ZRCSOMMFTYAFJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 344.46, ALogP 3, HBA 5, HBD 1, PSA 72.68, QED 0.91
Compound (SMILES): CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.29, ALogP 2.95, HBA 3, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): CCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: IROGZYPJAAVIAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.93, ALogP 4.37, HBA 6, HBD 0, PSA 46.84, QED 0.35
Compound (SMILES): C[C@@H](C[C@@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-IUYQGCFVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Ability to inhibit [3H]CGS-19,755 binding to Ionotropic glutamate receptor AMPA
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
InChIKey: IBOFVQJTBBUKMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.16, ALogP 3.75, HBA 2, HBD 2, PSA 52.04, QED 0.81
Compound (SMILES): Nc1ccc2cc3ccccc3cc2c1
InChIKey: YCSBALJAGZKWFF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 193.25, ALogP 3.58, HBA 1, HBD 1, PSA 26.02, QED 0.43
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
InChIKey: RIZVGEMZBPEENZ-GTCYTXIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 723.87, ALogP 4.62, HBA 7, HBD 4, PSA 167.03, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc2c1Cc1ccccc1-2
InChIKey: POECHIXSIXBYKI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 223.28, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N)c(I)c1
InChIKey: YMNQSYWYYQDKJU-FKRPALPOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards CCK-A receptor in rat pancreas membrane using Hunter labelled CCK-8S assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 698.6, ALogP 5.41, HBA 5, HBD 5, PSA 146.54, QED 0.14
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(C)=O)[C@H]2S(=O)(=O)C1
InChIKey: BLNBFCPVEGNWAN-GXTWGEPZSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory concentration which is required to cause 50% inhibition of bovine alpha-chymotrypsin (ChT)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 403.41, ALogP -0.33, HBA 9, HBD 0, PSA 133.35, QED 0.35
Compound (SMILES): COC(=O)N(CC(=O)O)C(=O)c1c(Cl)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: NFWWYOOKDKKRNX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibitory concentration against human beta polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.74, ALogP 3.81, HBA 5, HBD 1, PSA 93.14, QED 0.81
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): CCCn1c(=O)c2nc(C(C3CC3)C3CC3)[nH]c2n(CCC)c1=O
InChIKey: OEPXIQLEKWHAGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 330.43, ALogP 2.61, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@](O)(CC(=O)O)C(=O)O
InChIKey: FHARQQFXVGKGKI-UWBRJAPDSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51907
Assay: Inhibitory activity against EAAC1 (EAAT3) in presence of 20 uM L-glutamic acid
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 250.21, ALogP -2.94, HBA 6, HBD 6, PSA 170.18, QED 0.27