lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CWXWTZMEXCOEBB-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 1, PSA 90.34, QED 0.36
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UQUIVNVAMPCBLJ-SJEOTZHBSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.52, ALogP 0.83, HBA 6, HBD 1, PSA 111.29, QED 0.63
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 320 nM (pChEMBL 6.5)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human Cathepsin B
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 453.58, ALogP 3.2, HBA 4, HBD 1, PSA 90.34, QED 0.4
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2CCC1C2
InChIKey: FRSLPZMBKYJWGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.31, ALogP 3.57, HBA 2, HBD 0, PSA 26.3, QED 0.76
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
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(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): 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 32 nM (pChEMBL 7.5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 334.42, ALogP 1.19, HBA 3, HBD 2, PSA 93.14, QED 0.82
Compound (SMILES): Cc1cc(C(C(N)=O)c2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: HBEHERBGDLPFGC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 320.35, ALogP 2.89, HBA 4, HBD 1, PSA 74.44, QED 0.81
Compound (SMILES): NC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: WGZNLQUCFSXCGZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 671.97, ALogP 6.45, HBA 5, HBD 5, PSA 117.55, QED 0.08
Compound (SMILES): CCCCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: VVPUWUKLGYDODG-VWLXIYMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 657.94, ALogP 6.06, HBA 5, HBD 5, PSA 117.55, QED 0.09
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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/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 = 28 nM (pChEMBL 7.550000190734863)
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/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 = 50 nM (pChEMBL 7.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.95, ALogP 0.49, HBA 5, HBD 3, PSA 153.3, QED 0.57
Compound (SMILES): CCCCC1(CCCC)NC(c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccc(Cl)cc21
InChIKey: DBLQQFZKWOTGKW-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory concentration required to inhibit SRIF-14 induced reduction of cAMP in CHO-K1 cells expressing the human sst3 receptor.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.05, ALogP 7.67, HBA 2, HBD 3, PSA 56.5, QED 0.25
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2c1c(=O)oc1ccccc12
InChIKey: MDCDQTYITMCZET-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 402.8 nM (pChEMBL 6.389999866485596)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 6780 nM (pChEMBL 5.170000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 10730 nM (pChEMBL 4.96999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
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), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 117.6 nM (pChEMBL 6.929999828338623)
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), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards Somatostatin receptor type 3 (hsst3)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 645.81, ALogP 4.7, HBA 8, HBD 5, PSA 167.6, QED 0.12
Compound (SMILES): CCCCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: WVJNEBNJDSMGOI-SCOSXOCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 643.92, ALogP 5.67, HBA 5, HBD 5, PSA 117.55, QED 0.1
Compound (SMILES): COc1ccc(COC(=O)C(c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc23)cc1
InChIKey: XRBYSZSXEPYWSC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 477.52, ALogP 6, HBA 6, HBD 0, PSA 66.88, QED 0.22
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), Rattus norvegicus
UniProt: P08424
Assay: Tested in vitro for its ability to inhibit the rat plasma renin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 371.39, ALogP 4.42, HBA 5, HBD 0, PSA 57.65, QED 0.39
Compound (SMILES): COC(=O)C(Cc1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: WORMRQGTWISKMH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 384.43, ALogP 5.22, HBA 4, HBD 0, PSA 44.76, QED 0.36
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: SUKMVMFONPSNRM-DCMFLLSESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 502.74, ALogP 6.47, HBA 3, HBD 1, PSA 43.78, QED 0.4
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.58, ALogP 1.34, HBA 6, HBD 1, PSA 111.29, QED 0.58
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: BDQKQZBSECLBLP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 481.94, ALogP 6.65, HBA 5, HBD 0, PSA 57.65, QED 0.21
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.61, ALogP 3.63, HBA 6, HBD 1, PSA 103.23, QED 0.25
Compound (SMILES): COC(=O)C(Cc1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: KXSQTEDQWJHEDB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 385.42, ALogP 4.62, HBA 5, HBD 0, PSA 57.65, QED 0.38
Compound (SMILES): COC(=O)C(Oc1c2ccccc2nc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: XVWPMUDIMPSZCK-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 387.39, ALogP 4.41, HBA 6, HBD 0, PSA 66.88, QED 0.38
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), Rattus norvegicus
UniProt: P08424
Assay: Tested in vitro for its ability to inhibit the rat plasma renin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 7480 nM (pChEMBL 5.130000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 10890 nM (pChEMBL 4.960000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 8070 nM (pChEMBL 5.090000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 700.97, ALogP 4.78, HBA 6, HBD 6, PSA 146.65, QED 0.08
Compound (SMILES): CC(C)(C)n1nnc(C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)n1.[Na+]
InChIKey: WXCGCHPSHRZDNF-VRHXWEEISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.53, ALogP 3.81, HBA 7, HBD 3, PSA 121.36, QED 0.38
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.5, ALogP 1.4, HBA 6, HBD 2, PSA 118.92, QED 0.49
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCN=C(N)N
InChIKey: NLTRGBQHKCJRJB-BILYYPNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 630.88, ALogP 3.97, HBA 5, HBD 5, PSA 146.07, QED 0.12
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCN=C(N)N
InChIKey: BMJCGGUXLAYJMS-FAYBPJRJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 616.85, ALogP 3.58, HBA 5, HBD 5, PSA 146.07, QED 0.13
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN=C(N)N
InChIKey: CJLAURITKRILJJ-LNENBLFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 602.82, ALogP 3.18, HBA 5, HBD 5, PSA 146.07, QED 0.14
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
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), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at cloned NR1A/2A receptors expressed in Xenopus oocytes 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.45, ALogP 3.15, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Oc1ccc(OCCN2CCC(c3ccccc3)CC2)cc1
InChIKey: JRNIKKDZNLWUQY-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 297.4, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.91
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 671.97, ALogP 6.45, HBA 5, HBD 5, PSA 117.55, QED 0.08
Compound (SMILES): CCCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: QRXLUNYIBPUMDX-VWLXIYMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 657.94, ALogP 6.06, HBA 5, HBD 5, PSA 117.55, QED 0.09
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
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), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Affinity for human Cathepsin B
Measurement: Ki = 10510 nM (pChEMBL 4.980000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 4536 nM (pChEMBL 5.340000152587891)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 32 nM (pChEMBL 7.5)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
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(C(=O)N2CCCC2)C1
InChIKey: BHYRKTMHKRROFV-AAFJCEBUSA-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 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.84, ALogP 3, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccc(Cl)cc21
InChIKey: LNBLHVACJUNDEL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity was measured by its ability to displace [3H]CCK-8S from CCK-A receptor in rat pancreas
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 490.99, ALogP 5.59, HBA 3, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): NCCC[C@@H](N)C(=O)O
InChIKey: AHLPHDHHMVZTML-SCSAIBSYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 132.16, ALogP -0.86, HBA 3, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): CCOC(=O)C(NC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1)C(C)C
InChIKey: YJIVLRXOOMLMDC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 677.7, ALogP 5.17, HBA 12, HBD 1, PSA 146.31, QED 0.24
Compound (SMILES): CCOC(=O)CCNC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: XXSWBYWJOWKKDQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 649.65, ALogP 4.54, HBA 12, HBD 1, PSA 146.31, QED 0.26
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)N(C)C)C1
InChIKey: IGOIMDYNTJNYKK-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 1994 nM (pChEMBL 5.699999809265137)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Affinity for human Cathepsin B
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 575.78, ALogP 5.78, HBA 6, HBD 2, PSA 97.39, QED 0.2
Compound (SMILES): C=CCNC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: CZRWRCWCSHNAHY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 589.6, ALogP 4.77, HBA 10, HBD 1, PSA 120.01, QED 0.25