lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)[n+](CC(=O)NNc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UNQGHVWDQFLTCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.44, ALogP 0.69, HBA 4, HBD 3, PSA 105.17, QED 0.55
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1ccccc1
InChIKey: AFTKDSGGPNEFNN-LQJZCPKCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 594.78, ALogP 6.19, HBA 5, HBD 2, PSA 84.5, QED 0.15
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UUXOKIPHNLXULO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 538.07, ALogP 2.35, HBA 5, HBD 3, PSA 153.3, QED 0.38
Compound (SMILES): Cc1cc(C)[n+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JNVCCBLCWBTGIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 362.48, ALogP 0.91, HBA 3, HBD 2, PSA 93.14, QED 0.75
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RNOYVZUIVZHAGK-PXAMTWBNSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 629.81, ALogP 3.26, HBA 8, HBD 2, PSA 157.46, QED 0.27
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PNAQHZXKUAOPMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 566.13, ALogP 3.47, HBA 5, HBD 3, PSA 153.3, QED 0.36
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NLRSKFJNQCOCCJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.58, ALogP 3.2, HBA 4, HBD 1, PSA 90.34, QED 0.4
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DACXKCDNTXIBME-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.6, ALogP 4.17, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): CCCCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: AJIUFNKLTBLQHQ-SWSYLUTGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 686, ALogP 6.84, HBA 5, HBD 5, PSA 117.55, QED 0.07
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DJNONKHRVQQJCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.63, ALogP 3.85, HBA 3, HBD 2, PSA 93.14, QED 0.49
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QAMMKMRXSFZDNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 489.6, ALogP 1.99, HBA 5, HBD 3, PSA 139.31, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2cccs2)ccc1F
InChIKey: ORNYDPYZWVONOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 344.43, ALogP 2.43, HBA 5, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MKDLAVWJHBTGFQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AYYYINRSSZDRRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 452.6, ALogP 2.77, HBA 3, HBD 2, PSA 93.14, QED 0.49
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UJNORNRTFLTQPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 452.6, ALogP 4.17, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FOTUETNWZMTXCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 334.42, ALogP 1.19, HBA 3, HBD 2, PSA 93.14, QED 0.82
Compound (SMILES): NC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: WGZNLQUCFSXCGZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for its ability to inhibit Endothelin A receptor induced arachidonic acid release(AARA) in rabbit renal artery vascular smooth muscles.
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 356.38, ALogP 3.73, HBA 4, HBD 1, PSA 74.44, QED 0.57
Compound (SMILES): CCCCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: HGBAIGINOLHAMM-GFDRFTGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 671.97, ALogP 6.45, HBA 5, HBD 5, PSA 117.55, QED 0.08
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FMFMNNUSNGUAQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 531.68, ALogP 2.53, HBA 7, HBD 3, PSA 148.02, QED 0.27
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1F.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XNUVDGSJZMBKCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.54, ALogP 3.19, HBA 3, HBD 2, PSA 93.14, QED 0.55
Compound (SMILES): Cc1cc(C)[n+](CC(=O)OCCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PEKHPTZEIZLHOV-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.46, ALogP 1.33, HBA 4, HBD 1, PSA 90.34, QED 0.62
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WSXLOMVVHWZMGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.58, ALogP 0.9, HBA 7, HBD 3, PSA 148.02, QED 0.33
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HBSPEMYTPRDPCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 352.41, ALogP 1.32, HBA 3, HBD 2, PSA 93.14, QED 0.81
Compound (SMILES): Cc1ccc(CC2CCN(CCOc3ccc(O)cc3)CC2)cc1
InChIKey: DVCPCUJMFMTNPA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2C receptors expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.45, ALogP 4.03, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Oc1ccc(OCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: HVAIXAGEXCAFHX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2C receptors expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.42, ALogP 3.86, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JRPDCLKJSUSSGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 531.5, ALogP 4.94, HBA 3, HBD 2, PSA 93.14, QED 0.42
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WBRYEUXKNNEZHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.44, ALogP 3.81, HBA 3, HBD 2, PSA 93.14, QED 0.48
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KVHFFRWMCRWEBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 510.02, ALogP 1.84, HBA 5, HBD 3, PSA 153.3, QED 0.43
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NWGDPNJCDJLBDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.95, ALogP 0.49, HBA 5, HBD 3, PSA 153.3, QED 0.57
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2c1c(=O)oc1ccccc12
InChIKey: MDCDQTYITMCZET-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.74, ALogP 4.09, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CCCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: CGGVNFKNNCEODP-QGTZXBLKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 700.97, ALogP 4.78, HBA 6, HBD 6, PSA 146.65, QED 0.08
Compound (SMILES): CCCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: WLOZTXXGYJQLBS-YOCHMOBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 686.94, ALogP 4.39, HBA 6, HBD 6, PSA 146.65, QED 0.09
Compound (SMILES): Cc1cc(C)[n+](CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GDSFHYJXNTWHLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.51, ALogP -0.46, HBA 7, HBD 3, PSA 148.02, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GYXQWJFNXPWKOB-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.61, ALogP 4.28, HBA 4, HBD 1, PSA 90.34, QED 0.4
Compound (SMILES): Oc1ccccc1N1CCN(Cc2ccccc2)CC1
InChIKey: FPVKDWNGSLXDRY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): c1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIKey: VEJWDLHOLWGRLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 252.36, ALogP 3.01, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(n2c(O)nc3ccccc32)CC1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: WFCIXKAZBUIFTR-PKIMSIDOSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards Somatostatin receptor type 4 (hsst4)
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 645.81, ALogP 4.7, HBA 8, HBD 5, PSA 167.6, QED 0.12
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C
InChIKey: YCNOPQUENLJLNF-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the ferret plasma renin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 772.08, ALogP 4.28, HBA 9, HBD 4, PSA 141.7, QED 0.12
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: OOTHGTPTLCSOEZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 371.39, ALogP 4.42, HBA 5, HBD 0, PSA 57.65, QED 0.39
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KWQPNEMSLJNGBP-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 439.56, ALogP 3.16, HBA 4, HBD 1, PSA 90.34, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2ccccc2)ccc1F
InChIKey: HEHPXIHFYMLODY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.4, ALogP 2.37, HBA 4, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): CCCCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: JAKVDGNIPIFHSH-NLZCNWLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 729.02, ALogP 5.56, HBA 6, HBD 6, PSA 146.65, QED 0.06
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KHJJMYZAMDAPSP-KWNKHXGFSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.58, ALogP 1.34, HBA 6, HBD 1, PSA 111.29, QED 0.58
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YLBWTBALDITKGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.32, ALogP 1.79, HBA 3, HBD 2, PSA 93.14, QED 0.54
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XFUYOHSSCXJHMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.52, ALogP 2.22, HBA 3, HBD 2, PSA 93.14, QED 0.61
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccccc4)CC3)c2cc1OC
InChIKey: GMGARXSMYFVUCD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGF receptor alpha autophosphorylation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.54, ALogP 3.26, HBA 6, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IYDOTYRIXUGQIJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 411.5, ALogP 2.65, HBA 4, HBD 1, PSA 90.34, QED 0.5
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XCVDBEJYMRAFHD-BBCFSJFZSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.63, ALogP 2.46, HBA 6, HBD 1, PSA 111.29, QED 0.55
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MOCKNMUPRFTTMN-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 482.61, ALogP 3.63, HBA 6, HBD 1, PSA 103.23, QED 0.25
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCc1ccccn1)C(C)C
InChIKey: RPQFOGSNYUPJAG-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the ferret plasma renin
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 764.06, ALogP 5.59, HBA 8, HBD 4, PSA 142.12, QED 0.11
Compound (SMILES): CCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: ONKAXNHVCOPMEW-YOCHMOBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 686.94, ALogP 4.39, HBA 6, HBD 6, PSA 146.65, QED 0.09
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LNBLERWITIILNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.55, ALogP 1.9, HBA 6, HBD 2, PSA 118.92, QED 0.44
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIKey: ZIFCMJKHIXABHJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor alpha
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.44, ALogP 2.91, HBA 8, HBD 1, PSA 122.96, QED 0.48
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2nnc(S(N)(=O)=O)s2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OZGHPVCMYRYJOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 342.43, ALogP 0.04, HBA 6, HBD 2, PSA 118.92, QED 0.6
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AWIFJIINDABCGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.55, ALogP 3.05, HBA 3, HBD 2, PSA 93.14, QED 0.57
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccccc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OBVKVQBOZMSKCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 424.55, ALogP 3.05, HBA 3, HBD 2, PSA 93.14, QED 0.57
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SWMXCJIVRSTEQZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 510.66, ALogP 4.75, HBA 6, HBD 1, PSA 103.23, QED 0.22
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VKLUUBIVJKMVRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.73, ALogP 2.7, HBA 8, HBD 3, PSA 165.09, QED 0.24
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PWLBIGFMKUOUGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 551.67, ALogP 3.34, HBA 5, HBD 3, PSA 139.31, QED 0.29
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MJIRQQYDFBUVPG-KEDMHLQRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 601.76, ALogP 2.14, HBA 8, HBD 2, PSA 157.46, QED 0.28
Compound (SMILES): CCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: BOSIWOAZFKUHBM-VUCSIJDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 10370 nM (pChEMBL 4.980000019073486)
Descriptors: MW 672.91, ALogP 4, HBA 6, HBD 6, PSA 146.65, QED 0.1
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCCN
InChIKey: WMINGQOJWBZVMV-SCOSXOCCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 659.92, ALogP 4.16, HBA 6, HBD 5, PSA 136.79, QED 0.17
Compound (SMILES): Cc1cc(C)[n+](CC(=O)OCCOc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JXCLOTQLRHQSGJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.54, ALogP 1.78, HBA 7, HBD 1, PSA 112.46, QED 0.34
Compound (SMILES): CCCCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: RQIKLNNFXYBGHT-MHLPLALOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 715, ALogP 5.17, HBA 6, HBD 6, PSA 146.65, QED 0.07
Compound (SMILES): CCCCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: OYHFIUVFGGCENM-QGTZXBLKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 700.97, ALogP 4.78, HBA 6, HBD 6, PSA 146.65, QED 0.08
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PZADZOWZNUICQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.5, ALogP 1.4, HBA 6, HBD 2, PSA 118.92, QED 0.49
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AVHGRLJBNSJZDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 396.49, ALogP 2.54, HBA 3, HBD 2, PSA 93.14, QED 0.65
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NAFDWIOENCWECJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 600.57, ALogP 4.13, HBA 5, HBD 3, PSA 153.3, QED 0.33
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DIJALIVPYYRNMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 572.52, ALogP 3.01, HBA 5, HBD 3, PSA 153.3, QED 0.35
Compound (SMILES): c1ccc(CNCCOc2ccccc2)cc1
InChIKey: XTNXLNGNJZRBRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cccc(OCCNCc2ccccc2)c1
InChIKey: ZMVMIDCCNZYMFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 320.41, ALogP 2.23, HBA 4, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LMNWBMOBQJZHQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 615.78, ALogP 3.83, HBA 8, HBD 3, PSA 165.09, QED 0.23
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZTVZFFPATWBSOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 503.63, ALogP 1.41, HBA 7, HBD 3, PSA 148.02, QED 0.28
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AKPYDZWWQLHRPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 607.78, ALogP 4.97, HBA 5, HBD 3, PSA 139.31, QED 0.22
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CNFLZJBBBBMNCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 579.72, ALogP 3.85, HBA 5, HBD 3, PSA 139.31, QED 0.25
Compound (SMILES): Cc1ccc(CC2(O)CCN(CCOc3ccc(O)cc3)CC2)cc1
InChIKey: VKMFDKYCIKEDMR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors expressed in Xenopus oocytes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 341.45, ALogP 3.15, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: GLOFPVAAJGNCMC-GFDRFTGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 671.97, ALogP 6.45, HBA 5, HBD 5, PSA 117.55, QED 0.08
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)/N=c3/sc(S(N)(=O)=O)nn3C)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WPJLHTOTIPRDRZ-XHMOQMQQSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 511.63, ALogP 0.27, HBA 8, HBD 2, PSA 157.46, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccccc12
InChIKey: XQVHTRBZHCYIDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 276.3, ALogP 3.44, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2cccs2)ccc1Cl
InChIKey: RGVJFPMOLSXLGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.89, ALogP 2.94, HBA 5, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1I.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YYAFSDXLEBNBAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 522.39, ALogP 3.15, HBA 3, HBD 2, PSA 93.14, QED 0.4
Compound (SMILES): CCCN1CC(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O
InChIKey: NZRHBUMQWGAXNG-LBAQZLPGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Affinity for human Cathepsin L
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 451.52, ALogP 2.22, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OAKITTRJOQWPMO-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.61, ALogP 3.14, HBA 7, HBD 1, PSA 112.46, QED 0.23
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCC(=O)O)C1
InChIKey: KJBNSJVPVBEUCJ-GXTWGEPZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 281.78, ALogP 3.24, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](Cc2noc(-c3ccc4c(c3)OCO4)n2)C1
InChIKey: XTLRIYLTSUYNOM-FUHWJXTLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.89, ALogP 4.4, HBA 6, HBD 0, PSA 60.62, QED 0.63
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1
InChIKey: ZYDXWQOVGUVLFQ-PZJWPPBQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 370.92, ALogP 4.42, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)N(C)C)C1
InChIKey: IGOIMDYNTJNYKK-DZGCQCFKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 294.83, ALogP 2.85, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1
InChIKey: ZFHURWWCUFDMNR-KYJUHHDHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Affinity for human Cathepsin L
Measurement: Ki = 144.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 575.78, ALogP 5.78, HBA 6, HBD 2, PSA 97.39, QED 0.2
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: FRZNJFWQVYAVCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 477.61, ALogP 4.83, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIKey: PPJIHEANSNVZEO-ZSPWYYDASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 400.99, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCCF)C1
InChIKey: RAQYOHMORIPGGL-DZGCQCFKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 269.79, ALogP 4.13, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CNC(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: YUZKXUICGATZSE-GXTWGEPZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.8, ALogP 2.51, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)NCc2ccccc2)C1
InChIKey: JVZFUFCDIAOQJH-AZUAARDMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 356.9, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XPAHSKSBHMOJNZ-DIAUVYRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1465.72
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)OCCCc2ccccc2)C1
InChIKey: HXKOFQYJBUCYAA-RBBKRZOGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 385.94, ALogP 4.94, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)cc1)Oc1ccccc1-3
InChIKey: GZVGUQWAUCAVDI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 371.45, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIKey: CJHLRGCXPGIPCB-MOPGFXCFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.89, ALogP 2.52, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Oc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IOJCTMLKEOUNNS-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.48, ALogP 1.76, HBA 6, HBD 1, PSA 103.23, QED 0.41
Compound (SMILES): COC(=O)c1c(Br)c(OC)c2c(c1-c1c3c(c(OC)c(Br)c1C(=O)OC)OCO3)OCO2
InChIKey: YVRFIROLGABNBD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: IC50 value was measured as DNA dependent DNA polymerase associated activity by using 0.05 units of radiolabeled template poly(rA)-oligo(dT).
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 576.15, ALogP 3.93, HBA 10, HBD 0, PSA 107.98, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(F)c1)Oc1ccccc1-3
InChIKey: NVMMRAHFZTXRQY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 371.45, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccccc1-3
InChIKey: WCWNFANFHMNQEP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C(F)(F)F)cc1)Oc1ccccc1-3
InChIKey: NRCVRALBQJXGMB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 421.46, ALogP 7.46, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PQFFVJWEINSREY-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.55, ALogP 3.12, HBA 6, HBD 1, PSA 103.23, QED 0.28
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KPVIOCABSVNGOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 458.99, ALogP 3.71, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)c(Br)c1C(=O)OC)OCO3)OCO2
InChIKey: YDXKUCOMTNYVTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: IC50 value was measured as DNA dependent DNA polymerase associated activity by using 0.05 units of radiolabeled template poly(rA)-oligo(dT)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 497.25, ALogP 3.16, HBA 10, HBD 0, PSA 107.98, QED 0.57
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GDVOCLCWTSIUHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.57, ALogP 3.15, HBA 5, HBD 2, PSA 106.03, QED 0.45
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CDLIINUDXVELEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.39, ALogP 1.14, HBA 5, HBD 3, PSA 153.3, QED 0.55
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC4C2[C@](C)(O)CN43)cc1
InChIKey: QDNMERQLRWGGDY-AXRJEEMOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: The compound was tested for inhibition of [3H]-5-hydroxy tryptamine uptake in HEK cells by expressing cDNA for human tryptamine transporter
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 257.38, ALogP 2.7, HBA 2, HBD 1, PSA 23.47, QED 0.84