lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIKey: VZOGQJOJGLRGLO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 476.48, ALogP 1.95, HBA 10, HBD 3, PSA 184.91, QED 0.34
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)ccc1Cl
InChIKey: QMMUJZDADCOXQQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 469.91, ALogP 2.46, HBA 8, HBD 3, PSA 158.88, QED 0.38
Compound (SMILES): COC(=O)c1cc(C(C)NC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)ccc1OCc1ccccc1
InChIKey: ILFVJSGGVQDQIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.56, ALogP 3.34, HBA 6, HBD 5, PSA 155.63, QED 0.16
Compound (SMILES): CN(C)CCCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: DDABWSQTMGPQAB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 346.83, ALogP 4.75, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): CN(C)CCCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: GNJLTBRLYYQCLP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.86, ALogP 5.31, HBA 2, HBD 0, PSA 8.17, QED 0.55
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCO3)cc2)c1
InChIKey: DSOZMZYFXRHZGI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 3368 nM (pChEMBL 5.46999979019165)
Descriptors: MW 391.52, ALogP 3.78, HBA 4, HBD 2, PSA 74.15, QED 0.7
Compound (SMILES): COc1ccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: LNERPBMKWIZOIQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 450.48, ALogP 2.24, HBA 8, HBD 2, PSA 142.09, QED 0.46
Compound (SMILES): CCN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: RXCYMHUQTXMXGO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.94, ALogP 4.15, HBA 4, HBD 1, PSA 49.74, QED 0.54
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccnc2)c1
InChIKey: IHQHRMDKNBEEEL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 8039 nM (pChEMBL 5.090000152587891)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CC(C)CC(C(=O)N(CC#N)OC(=O)C(F)(F)F)c1cccc(-c2ccncc2)c1
InChIKey: CNLRAYSXYSIRHX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.4, ALogP 4.25, HBA 5, HBD 0, PSA 83.29, QED 0.52
Compound (SMILES): CC(=O)C1CSSCC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: TUEXZDIGHDGDGO-VAYPODTHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human melanocortin 4 receptor
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1533.8
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)c(Br)c1
InChIKey: VXRQFLJISBWBKS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 503.4, ALogP 2.57, HBA 5, HBD 5, PSA 132.57, QED 0.29
Compound (SMILES): CCOC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: IMTWWEPLAHMQFJ-UIKIISBNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Citrobacter freundii
UniProt: P05193
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 317.32, ALogP -0.7, HBA 6, HBD 1, PSA 118.05, QED 0.41
Compound (SMILES): CN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: HGIVBBHIACENDG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 430.91, ALogP 3.76, HBA 4, HBD 1, PSA 49.74, QED 0.59
Compound (SMILES): OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
InChIKey: OQQVFCKUDYMWGV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 3.84, HBA 4, HBD 1, PSA 51.19, QED 0.62
Compound (SMILES): CN(C)CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: JTXLTPOVZSWTDS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.81, ALogP 4.36, HBA 3, HBD 0, PSA 17.4, QED 0.69
Compound (SMILES): C[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIKey: GNFLSCHXXGDGTG-GHTMCSQZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 337.38, ALogP -0.27, HBA 4, HBD 1, PSA 95.63, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(C(C)NC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: FIIIPMFKPDSIJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.45, ALogP 1.93, HBA 4, HBD 6, PSA 149.2, QED 0.31
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: FPNNFLZOARGOIQ-XPBRGCSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human melanocortin 4 receptor
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1493.78
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCN3)cc2)c1
InChIKey: FIFIFHHKQXWADB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.53, ALogP 3.36, HBA 4, HBD 3, PSA 76.95, QED 0.63
Compound (SMILES): CC(=O)[C@@H]1CC(=O)NCCCC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: DWEMTEKQRMZOFC-FPPXIFQBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human melanocortin 4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1504.72
Compound (SMILES): CC(=O)C1C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)CSSC1(C)C
InChIKey: RBSFGDAPDRYGNL-DSKZEDDXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human melanocortin 4 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1511.8
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)c1
InChIKey: MMILNCNDWFWTQI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 472.55, ALogP 3.53, HBA 4, HBD 6, PSA 149.2, QED 0.22
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
InChIKey: MTCUAOILFDZKCO-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 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc3cc[nH]c3c2)c1
InChIKey: QBNGROARPWCXCH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.45, ALogP 4.6, HBA 2, HBD 2, PSA 68.68, QED 0.64
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: KENDJHYSMXFIPZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 479.97, ALogP 4.2, HBA 4, HBD 5, PSA 129.33, QED 0.23
Compound (SMILES): COc1ccc(Oc2ccc(C(C)NC(=O)CNC(=O)Nc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: MYZCPKDNZHBRTN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 461.52, ALogP 3.77, HBA 5, HBD 5, PSA 138.56, QED 0.24
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(-c3ccncc3)cc2)c1
InChIKey: BWSKELGOZUEVLA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 383.5, ALogP 5.19, HBA 3, HBD 1, PSA 65.78, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1
InChIKey: IFZNRMMNIPIRFG-RPLLCQBOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 555.76, ALogP 4.94, HBA 6, HBD 3, PSA 126.65, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)c1)C(C1CCCCC1)C1CCCCC1
InChIKey: FLMHEBGFVPRVIF-JYFHCDHNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 560.81, ALogP 5.61, HBA 6, HBD 3, PSA 113.76, QED 0.38
Compound (SMILES): Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
InChIKey: GUMYXHIUQUSDIR-PKTZIBPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 595.57, ALogP 3.98, HBA 6, HBD 3, PSA 121.6, QED 0.33
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC[C@H]2CCCNC2)c2ccccc12
InChIKey: XHHLNSWTGQCLAS-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human Neuropeptide Y receptor type 5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 591.24, ALogP 6.79, HBA 6, HBD 1, PSA 49.74, QED 0.25
Compound (SMILES): C#CCN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: YCMFJAQXRKBWMW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 454.93, ALogP 3.76, HBA 4, HBD 1, PSA 49.74, QED 0.5
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1
InChIKey: VGNHZMRKYBWPOO-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 508.6, ALogP 2.39, HBA 6, HBD 4, PSA 137.49, QED 0.33
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: CDLZQEQEXGEUBL-UWHLTILDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor kappa 1 expressed in CHO cell membrane;Range is in between (1400-1900)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 557.63, ALogP -1.09, HBA 8, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): CC1(C)SC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YTIQLGJTYUBFNI-QXUYBEEESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor kappa 1 expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.68, ALogP -0.31, HBA 8, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: CDLZQEQEXGEUBL-BURNTYAHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor kappa 1 expressed in CHO cell membrane; range is in between (4700-8500)
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 557.63, ALogP -1.09, HBA 8, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): CC1(C)SC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YTIQLGJTYUBFNI-FKEBYFGASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of binding of [3H]diprenorphine to cloned human Opioid receptor kappa 1 expressed in CHO cell membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 585.68, ALogP -0.31, HBA 8, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: WBIUNXVKIMTWNG-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human alphaIIb-beta3 integrin in platelet aggregation assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.54, ALogP 1.61, HBA 6, HBD 4, PSA 151.48, QED 0.35
Compound (SMILES): Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2)n1
InChIKey: NCUDSCWWOMSIFO-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 594.43, ALogP 2.22, HBA 6, HBD 4, PSA 151.48, QED 0.26
Compound (SMILES): CN(CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: MIOUTALXIGIGMP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.94, ALogP 4.31, HBA 3, HBD 1, PSA 40.51, QED 0.58
Compound (SMILES): CN(CCN1CCNC1=O)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: FGAZQFHCZPVRQP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.89, ALogP 3.88, HBA 3, HBD 1, PSA 40.51, QED 0.68
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)ccc1O
InChIKey: LGERKUYJCZOBTB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 214.22, ALogP 2.76, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Fc1ccc(-n2cc(OCCN3CCOCC3)c3cc(Cl)ccc32)cc1
InChIKey: SXQIOPRIKSIRIW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.84, ALogP 4.13, HBA 4, HBD 0, PSA 26.63, QED 0.67
Compound (SMILES): CN(CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: FZFHDXGTARKYSC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.94, ALogP 4.31, HBA 3, HBD 1, PSA 40.51, QED 0.58
Compound (SMILES): CN(CCCCN1CCNC1=O)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: OEVXEDITFCYJDW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.94, ALogP 4.66, HBA 3, HBD 1, PSA 40.51, QED 0.53
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
InChIKey: FSLPUZLMGFJUNB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2c(O)ccc3ccccc23)c2ccccc12
InChIKey: ZMLWOOMWRCRLCH-QURGRASLSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.41, ALogP 5.07, HBA 6, HBD 3, PSA 119.55, QED 0.33
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2ccc3ccccc3c2O)c2ccccc12
InChIKey: BRDGZOLJYALNOY-QURGRASLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.41, ALogP 5.07, HBA 6, HBD 3, PSA 119.55, QED 0.33
Compound (SMILES): CN(C)CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12
InChIKey: NMCPEHIGQKPKAK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 316.81, ALogP 4.53, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: HZPMXBJBHJVLLP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.91, ALogP 3.92, HBA 3, HBD 1, PSA 40.51, QED 0.64
Compound (SMILES): CN(C)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: WZXHSSNOEBHYEF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 316.81, ALogP 4.53, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(C)CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: HYJGKLJJZPCABL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330.83, ALogP 4.92, HBA 2, HBD 0, PSA 8.17, QED 0.64
Compound (SMILES): CC(C)N1CCN(CCN(C)CCc2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)C1=O
InChIKey: NGNPLUIBWZYBFY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.99, ALogP 5.04, HBA 3, HBD 0, PSA 31.72, QED 0.48
Compound (SMILES): CN(CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12)CCN1CCNC1=O
InChIKey: YXKQXQPNOITGIQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.91, ALogP 3.92, HBA 3, HBD 1, PSA 40.51, QED 0.64
Compound (SMILES): CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)CC1(CC)CC
InChIKey: JNYGGWPRWHVUGL-JCMHNJIXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit adrenal cortex assessed as inhibition of angiotensin 2-induced contractile response
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 459.55, ALogP 4.52, HBA 6, HBD 1, PSA 101.07, QED 0.39
Compound (SMILES): CN(CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12
InChIKey: ZAQPOHRAWKETHB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 428.94, ALogP 4.31, HBA 3, HBD 1, PSA 40.51, QED 0.58
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)C)cc1F
InChIKey: FLXDMWLJSWWEJF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 705.73, ALogP 6.42, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: PLKVKLNGSGPVQK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 750.65, ALogP 6.68, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): CCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: CXWWEEPXHXDTJM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 706.2, ALogP 6.57, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CN(CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O
InChIKey: GCRNKAUJTRHQHQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 446.98, ALogP 4.47, HBA 4, HBD 1, PSA 40.51, QED 0.52
Compound (SMILES): CSc1ccc2c(c1)C(CCN)=CC2
InChIKey: RTASPUXNIKGFBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5HT7 receptor expressed in HEK293 assessed as inhibition of 5HT-induced cAMP accumulation
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 205.33, ALogP 2.7, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2)CC1
InChIKey: NILZUNSWBMWMBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4A receptor isoform expressed in COS-7 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.88, ALogP 2.91, HBA 6, HBD 1, PSA 68.03, QED 0.6
Compound (SMILES): CN(C)CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: ZRYMWGZUXUGIKW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 348.87, ALogP 5.08, HBA 3, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: UFVZMUBVKRFVII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at 5TH4 receptor (unknown origin)
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 424.33, ALogP 3.56, HBA 6, HBD 1, PSA 68.03, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(C(CC4CCC4)C(=O)NCC#N)c3)cc2)CC1
InChIKey: TYUMDJNJIRAFAF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 416.57, ALogP 4.02, HBA 4, HBD 1, PSA 59.37, QED 0.69
Compound (SMILES): CC[C@H](C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: BBIBCNWGHJGDOJ-JINQPTGOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.59, ALogP 4.26, HBA 4, HBD 1, PSA 59.37, QED 0.65
Compound (SMILES): CC(C)N1CCN(CCN(C)CCOc2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)C1=O
InChIKey: AAJVCKWMBZMPTO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 472.99, ALogP 4.88, HBA 4, HBD 0, PSA 40.95, QED 0.45
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
InChIKey: JFJZZMVDLULRGK-URLMMPGGSA-O
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1F
InChIKey: QQMNYPQIZBQLSK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 723.75, ALogP 6.72, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CC(C)(C)C)cc1F
InChIKey: HGKMEGXYIQVEIT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 717.79, ALogP 6.84, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC)cc1F
InChIKey: VZHDEOBUFRQDCW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 691.7, ALogP 6.03, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: PDNANSUBGUJUJY-RCEFDBTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Tested for inhibition of amplification of electrically induced twitch in mouse vas deferens (MVD)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 782.9, ALogP -1.32, HBA 10, HBD 9, PSA 292.45, QED 0.07
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)C(C)C)ccc3[nH]2)CC1
InChIKey: BIQFVVHHRNCUJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(C)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: IJGCUOYSJNXEAC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 716.63, ALogP 6.3, HBA 9, HBD 2, PSA 141.39, QED 0.2
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c2=O)c1
InChIKey: RGSWLSVTRUVUDY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 752.64, ALogP 6.6, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): CCCc1nn(-c2cc(NC(=O)COCC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: WASQCAWSXGBIRX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 735.76, ALogP 6.05, HBA 10, HBD 2, PSA 150.62, QED 0.17
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2F)CC1
InChIKey: LZSQXRQOXNBANQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at 5TH4 receptor (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.87, ALogP 3.05, HBA 6, HBD 1, PSA 68.03, QED 0.59
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2OC)CC1
InChIKey: VDFVGSSOSOLGGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at 5TH4 receptor (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.91, ALogP 2.92, HBA 7, HBD 1, PSA 77.26, QED 0.55
Compound (SMILES): CN1C(=O)[C@H](NC(=O)/C=C/c2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: BYULDQRRUINTAA-SWDTZWKESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cerebral cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.35, ALogP 4.96, HBA 3, HBD 1, PSA 61.77, QED 0.56
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
InChIKey: WXYWMSOSIIBMMM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 317.47, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: KPGMHZQXQVDYNT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)[C@H](NC(=O)CCCCc2ccccc2)C1O
InChIKey: UJEDGPKFDAGKNP-LYSMVYBYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 426.48, ALogP 0.56, HBA 9, HBD 4, PSA 148.41, QED 0.38
Compound (SMILES): CCNc1cccnc1N(C(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: YOVNAFJLQDNTNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.43
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ncccn2)CC1
InChIKey: QZWGOZASIAHHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4B receptor isoform expressed in COS-7 cells
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 391.86, ALogP 1.7, HBA 8, HBD 1, PSA 93.81, QED 0.59
Compound (SMILES): COc1cccc(N2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)c1
InChIKey: VUPLWNSHTPTZLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at 5TH4 receptor (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.91, ALogP 2.92, HBA 7, HBD 1, PSA 77.26, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1
InChIKey: XQHVMHQIMOXAQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at 5TH4 receptor (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.91, ALogP 2.92, HBA 7, HBD 1, PSA 77.26, QED 0.55
Compound (SMILES): CCCCC(=O)Nc1ccc(Br)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4cc(F)ccc4F)cc3F)c2=O)c1
InChIKey: FDFADTZMGVFJIN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 770.63, ALogP 6.74, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): COc1ccc(C(=O)N[C@H]2C(CO)OC(n3cnc4c(NC5CCCC5)ncnc43)C2O)cc1
InChIKey: QEWGNGQUYQBUKO-RVPDGLALSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.51, ALogP 1.24, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): CN(C)CCOc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12
InChIKey: ILXSTDBFYIRKOB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 332.81, ALogP 4.36, HBA 3, HBD 0, PSA 17.4, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2C(CO)OC(n3cnc4c(NC5CCCC5)ncnc43)C2O)cc1
InChIKey: LDARQNUFKQRDEU-RVPDGLALSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.52, ALogP 1.54, HBA 9, HBD 4, PSA 134.42, QED 0.44
Compound (SMILES): CN(CCOc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12)CCN1CCNC1=O
InChIKey: DWVWCCIVOJGTTI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 430.91, ALogP 3.76, HBA 4, HBD 1, PSA 49.74, QED 0.59
Compound (SMILES): CN1CCN(CCOc2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: CWVSTEWDEQIXSE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.89, ALogP 4.05, HBA 4, HBD 0, PSA 20.64, QED 0.66
Compound (SMILES): CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: ILGYJKHHTYQWCR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 719.76, ALogP 6.21, HBA 9, HBD 2, PSA 141.39, QED 0.14
Compound (SMILES): CCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4)cc3F)c2=O)c1
InChIKey: PMYDSQVDDCOZRD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 723.75, ALogP 6.12, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: GQEYIVWYNBRECD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 733.78, ALogP 6.6, HBA 9, HBD 2, PSA 141.39, QED 0.12
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: MHQQEYDQTYTXSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at 5TH4 receptor (unknown origin)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 424.33, ALogP 3.56, HBA 6, HBD 1, PSA 68.03, QED 0.57
Compound (SMILES): Fc1ccc(-n2cc(OCCN3CCCCC3)c3cc(Cl)ccc32)cc1
InChIKey: GAOSWGAJUGKDAT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 372.87, ALogP 5.29, HBA 3, HBD 0, PSA 17.4, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@](C)(Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ANGDKQRQFHANRW-YENVRXEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Tested for inhibition of amplification of electrically induced twitch in mouse vas deferens (MVD)
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: BRBKSPFRJQPDPQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 668.22, ALogP 6.31, HBA 9, HBD 2, PSA 141.39, QED 0.19
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: UTHMGJDXHJNITH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 719.76, ALogP 6.81, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCOCC(=O)Nc1ccc(Cl)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: DECHRKDVEZQXQI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 688.18, ALogP 5.29, HBA 10, HBD 2, PSA 150.62, QED 0.22
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: CFMUZUVRPWGTOR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 724.64, ALogP 7.01, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
InChIKey: DDRMQVVVNMEVAD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 734.71, ALogP 7.05, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): NNC(=O)c1ccc(O)cc1
InChIKey: ZMZGIVVRBMFZSG-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 379.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 152.15, ALogP 0, HBA 3, HBD 3, PSA 75.35, QED 0.3
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(N)cc1
InChIKey: BRBKOPJOKNSWSG-UHFFFAOYSA-N
Target: Protein argonaute-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV8
Assay: Binding affinity to human Argonaut protein 2 PAZ domain assessed as dissociation constant by using isothermal titration microcalorimetry
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 214.25, ALogP -0.56, HBA 4, HBD 4, PSA 122.06, QED 0.3
Compound (SMILES): CCCCC(=O)Nc1ccc(Cl)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: CRJVMNPCUAKZTC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 686.21, ALogP 6.45, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCC(=O)Nc1ccc(C(F)(F)F)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: JVXHBBSLNXAWFY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 719.76, ALogP 6.81, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
InChIKey: VACCAVUAMIDAGB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.34, ALogP 1.23, HBA 6, HBD 2, PSA 97.97, QED 0.82