lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CNCC(=O)O)cc2s1
InChIKey: HZYKIFUDWNXIGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.41, ALogP -0.46, HBA 9, HBD 3, PSA 157.91, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CNCC(=O)O)cc2s1
InChIKey: URXCUZTXDKQVAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 344.37, ALogP -0.44, HBA 7, HBD 4, PSA 151.48, QED 0.55
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CC(=O)O)CC(=O)O
InChIKey: GOSAROOEMCXWBH-DHZHZOJOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.37, ALogP -2.97, HBA 9, HBD 3, PSA 185.25, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CC(=O)O)CC(=O)O)s1
InChIKey: VYUSAGICSUDJAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.34, ALogP -2.4, HBA 9, HBD 4, PSA 192.88, QED 0.37
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNCC(=O)O
InChIKey: MJNZXMLMXUTNDN-UXBLZVDNSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.33, ALogP -2.77, HBA 8, HBD 3, PSA 156.74, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CC(=O)O)CC(=O)O)cc1Cl
InChIKey: CKKAEFNWXDGIJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 458.86, ALogP -1.96, HBA 8, HBD 5, PSA 227.26, QED 0.27
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CNCC(=O)O)s1
InChIKey: JPYHLGBJUXOXOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 295.3, ALogP -2.2, HBA 8, HBD 4, PSA 164.37, QED 0.43
Compound (SMILES): Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: MOZPSIXKYJUTKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4B receptor isoform expressed in COS-7 cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 393.51, ALogP 1.6, HBA 6, HBD 1, PSA 80.64, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(Br)c1
InChIKey: GICAXMYITQGXAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 366.19, ALogP -0.29, HBA 5, HBD 4, PSA 138.59, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)CC(=O)O)c(Br)c1
InChIKey: WKIUNFYDIARYQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 846.53, ALogP -0.11, HBA 12, HBD 6, PSA 278.06, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(F)c1
InChIKey: FBUPPVGGPZPNMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 305.29, ALogP -0.91, HBA 5, HBD 4, PSA 138.59, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: HIEWXRBBSWGWST-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 493.3, ALogP -1.3, HBA 8, HBD 5, PSA 227.26, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)c(I)c1
InChIKey: UDKQWUMBUGHGPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.23, ALogP -0.65, HBA 6, HBD 4, PSA 167.1, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCC(=O)O)cc1Cl
InChIKey: NKSZINAVVZLLJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 400.82, ALogP -1.75, HBA 7, HBD 5, PSA 198.75, QED 0.35
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIKey: MLILORUFDVLTSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.37, ALogP 2.24, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1
InChIKey: DUGOZIWVEXMGBE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIKey: RUEYZSNXUIKMJQ-HMAPJEAMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against baculovirus expressed human androgen receptor (hAR)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 399.47, ALogP 6.26, HBA 3, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChIKey: CDCHDCWJMGXXRH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.75, ALogP 3.27, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(I)c1
InChIKey: RHRCDSJEIBRFSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 413.19, ALogP -0.45, HBA 5, HBD 4, PSA 138.59, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(Cl)c1
InChIKey: ZWBNUROZPBZBOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 321.74, ALogP -0.4, HBA 5, HBD 4, PSA 138.59, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: DVZSSGATWOGFJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 534.54, ALogP -1.84, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c1
InChIKey: AOABPBNIZWMCNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 534.54, ALogP -1.84, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: NRXFSELYAGCFBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 534.54, ALogP -1.84, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CNCC(=O)O)c1
InChIKey: OQFDWUPIYVICLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 287.3, ALogP -1.05, HBA 5, HBD 4, PSA 138.59, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCC(=O)O)c(Cl)c1Cl
InChIKey: WURWQHFWTUZOBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 435.27, ALogP -1.1, HBA 7, HBD 5, PSA 198.75, QED 0.36
Compound (SMILES): CN1C(=O)CC(c2ccccc2)C1=O
InChIKey: WLWFNJKHKGIJNW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.21, ALogP 1.16, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: ZORQOONYDJHKIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 581.99, ALogP -1.83, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(F)c1
InChIKey: FHNZWFOGLWAHBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 565.53, ALogP -2.34, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: FZORYLRILGENBG-PSLXWICFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against baculovirus expressed human androgen receptor (hAR)
Measurement: Ki = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.46, ALogP 6.73, HBA 3, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: FZORYLRILGENBG-FATZIPQQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against baculovirus expressed human androgen receptor (hAR)
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.46, ALogP 6.73, HBA 3, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3
InChIKey: FQYNXWLDJCLBQP-PSLXWICFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against baculovirus expressed human androgen receptor (hAR)
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.45, ALogP 5.85, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: UXPSYGUJAVDXRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.78, ALogP -0.6, HBA 6, HBD 4, PSA 167.1, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)c(F)c1
InChIKey: HWALVHHVRAIXJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 363.32, ALogP -1.12, HBA 6, HBD 4, PSA 167.1, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)CC(=O)O)cc1Cl
InChIKey: XPBBBOAUIGIBER-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 827.68, ALogP -3.07, HBA 14, HBD 8, PSA 379.92, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: ZMYFLSKLOJVQBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 636.66, ALogP -1.24, HBA 14, HBD 4, PSA 245.42, QED 0.09
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: HVFXPRVDRFNNGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 592.6, ALogP -1.26, HBA 13, HBD 4, PSA 236.19, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: HZIBHMJTXCXCNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 542.55, ALogP -2.98, HBA 13, HBD 5, PSA 251.88, QED 0.09
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: GGGXMDDQIHPMRC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Compound was tested for the inhibition of dopamine (DA) reuptake
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 471.59, ALogP 7.53, HBA 2, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)cc1
InChIKey: UGNWWXDQKRKUHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 287.3, ALogP -1.05, HBA 5, HBD 4, PSA 138.59, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CNCC(=O)O
InChIKey: WVHGVHPTPWFFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 287.3, ALogP -1.05, HBA 5, HBD 4, PSA 138.59, QED 0.53
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2C(c2ccc(Cl)cc2)Oc2ccccc2-3)N1
InChIKey: DITXHXHXUDEFMA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 373.88, ALogP 6.71, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(=O)O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JTHIYDNBNYRAEL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.52, ALogP 1.82, HBA 10, HBD 3, PSA 166.13, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(N)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: WBHQSNZTNHUEAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 0.69, HBA 8, HBD 2, PSA 116.52, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccc(N)cc3)n2C)n(CCC)c1=O
InChIKey: HKELGASCWOXSKD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.42, ALogP 1.97, HBA 7, HBD 1, PSA 87.84, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccncc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JDPWNPWAQWVCNH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.5, ALogP 1.52, HBA 10, HBD 2, PSA 141.72, QED 0.38
Compound (SMILES): Cn1nc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1N
InChIKey: JFGTWQYXXFIVLG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.27, ALogP -1.06, HBA 8, HBD 2, PSA 116.52, QED 0.59
Compound (SMILES): CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
InChIKey: ZMMJGEGLRURXTF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.41, ALogP 4.13, HBA 2, HBD 2, PSA 55.92, QED 0.33
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)n(C)n3)[nH]c2n(CC(C)C)c1=O
InChIKey: HJKKLUSNLZNJEQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 511.56, ALogP 2.76, HBA 9, HBD 2, PSA 128.83, QED 0.36
Compound (SMILES): COc1cc(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: RURZOOLNQASAMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): Cc1cc(-c2nc3cc(F)ccc3s2)ccc1N
InChIKey: IFWLHIIUGSEKKE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67622 nM (pChEMBL 4.170000076293945)
Descriptors: MW 258.32, ALogP 3.99, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): COc1cc(C(C)Nc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: XYFUGBCTVUPCML-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 181.55 nM (pChEMBL 6.739999771118164)
Descriptors: MW 370.41, ALogP 2.39, HBA 9, HBD 3, PSA 130.43, QED 0.6
Compound (SMILES): COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2
InChIKey: LVGKNESDSKGROR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.77, ALogP 4.12, HBA 6, HBD 1, PSA 82.06, QED 0.49
Compound (SMILES): O=c1c(C(c2ccc(C(c3c(O)oc4cc(O)ccc4c3=O)c3c(O)oc4cc(O)ccc4c3=O)cc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: ZFUNYSBCRGYOGS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 810.68, ALogP 6.12, HBA 16, HBD 8, PSA 282.68, QED 0.09
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: FNHYWMRZQKRFLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
InChIKey: XQFRJNBWHJMXHO-RRKCRQDMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.1, ALogP -1.22, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-KIGHRTHISA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): NC1(C(=O)O)CC=C(P(=O)(O)O)C1
InChIKey: BXQQPSDBGNFWBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Inhibition of forskolin-stimulated cAMP accumulation in CHO cells expressing hmGlu4a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.12, ALogP -0.38, HBA 3, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): NC1(C(=O)O)C=C(P(=O)(O)O)CC1
InChIKey: MBXQIYUXGGUXIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Inhibition of forskolin-stimulated cAMP accumulation in CHO cells expressing hmGlu4a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.12, ALogP -0.38, HBA 3, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ZMSVHSPBTBNKJJ-NTCAYCPXSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation for RXR alpha receptor
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 382.93, ALogP 6.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: KJHWRRVSXANANB-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc(CN(C)c2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: JEVMSWYIFZJASI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human dihydrofolate reductase(in 50 uM dihydrofolic acid)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): O=c1c(C(c2ccc(/C=C/c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: XVNOXZVEWFRQBY-CCEZHUSRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 514.53, ALogP 6.66, HBA 6, HBD 2, PSA 100.88, QED 0.25
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: VCKXZWWZOWEZJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 470.86, ALogP 5.21, HBA 6, HBD 2, PSA 108.74, QED 0.54
Compound (SMILES): COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-HKTJVKLFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): NC1(C(=O)O)C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-QWWZWVQMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): CSc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)c1ccc(N)cc1
InChIKey: BZORFPDSXLZWJF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 136.2, ALogP 1.33, HBA 2, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cccc(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: DRASKOGBHVFRNI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 2.3, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)CC1SCc1ccccn1)c1ccccc1
InChIKey: HOPRIRGXAOEBRS-PYUWXLGESA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 355.46, ALogP 3.73, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(CC(C)C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IHRLDLKQHZGWQQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 505.62, ALogP 3.49, HBA 8, HBD 2, PSA 119.6, QED 0.34
Compound (SMILES): O=C1CC(SCc2ccccn2)N1C(=O)N[C@H](CO)c1ccccc1
InChIKey: IRZVPGLYRJGEBO-LDCVWXEPSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 357.44, ALogP 2.32, HBA 5, HBD 2, PSA 82.53, QED 0.78
Compound (SMILES): O=C1CC(SCc2ccccn2)N1C(=O)NCCOCc1ccccc1
InChIKey: RBBFEHDURWQNNN-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 371.46, ALogP 2.8, HBA 5, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccc(CC(=O)OC(C)(C)C)cc1)c1ccccc1
InChIKey: AOYCZXQJMYSZSX-PLEWWHCXSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 454.59, ALogP 4.83, HBA 5, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)[C@@H](C)[C@@H]1SCc1ccccn1)c1ccccc1
InChIKey: YJXLFWWMHXAZHE-BJZITVGISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 369.49, ALogP 3.98, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@H](C)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: YHXLZLPAZVBADQ-FDTPFYMFSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 546.71, ALogP 4.5, HBA 6, HBD 3, PSA 126.07, QED 0.37
Compound (SMILES): CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: UEAVISVLNUMJDB-XLSWHLDHSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 548.75, ALogP 4.66, HBA 6, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)N1C(=O)CC1SC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: OCWXNGWMHIGPKB-GEDHSYEZSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 574.83, ALogP 5.64, HBA 5, HBD 3, PSA 107.61, QED 0.28
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1
InChIKey: UTUUPXBCDMQYRR-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against PDE4C
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccccc1)c1ccccc1
InChIKey: YSIYYNWVNIFWQJ-IKJXHCRLSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 340.45, ALogP 3.95, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: JVJDJWBKWUKBOF-SAPNQHFASA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against retinoic Acid alpha receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.54, ALogP 6.86, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
InChIKey: ROLRUNMSDPGQLT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 635.7, ALogP 4.29, HBA 7, HBD 3, PSA 148.57, QED 0.29
Compound (SMILES): C/C(=C\c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cc1
InChIKey: NUSIBKZXKHKYDB-JQIJEIRASA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation for RAR alpha receptor
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): Nc1nc(O)c2nc(N)n(Cc3cccs3)c2n1
InChIKey: HANOSGYMKMNFON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Tested for its inhibitory activity against human erythrocytic purine nucleoside phosphorylase
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 262.3, ALogP 0.81, HBA 8, HBD 3, PSA 115.87, QED 0.63
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: AJYSMFOKGBZPCF-DTQAZKPQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation for RXR alpha receptor
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 362.51, ALogP 6.6, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Br)cc4)n(C)n3)[nH]c2n(CC(C)C)c1=O
InChIKey: YMDLEEXBLCIDHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 572.46, ALogP 3.38, HBA 9, HBD 2, PSA 128.83, QED 0.32
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: GVSFLAMLFQHOED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 508.25, ALogP 6.05, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1
InChIKey: ORFZPLKMZALKSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 122.74 nM (pChEMBL 6.909999847412109)
Descriptors: MW 429.35, ALogP 5.29, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: QGJKHQRFJGLJLV-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibition of plasma renin activity in monkey
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 708.95, ALogP 1.75, HBA 10, HBD 6, PSA 196.21, QED 0.14
Compound (SMILES): c1ccc(CN2CC3CCC(C2)C3c2ccccc2)cc1
InChIKey: MFMSAHMVZDKOHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 277.41, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
InChIKey: NEMNPWINWMHUMR-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 626.02, ALogP 6.95, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): CCn1c(C)nc2c1C(=O)c1ccccc1C2=O
InChIKey: UZPNLDCCBLZMKN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.26, ALogP 1.99, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccccc1O
InChIKey: UORSDGBOJHYJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.26, ALogP 1.17, HBA 4, HBD 4, PSA 98.66, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)c1
InChIKey: LWXKKDYZAXBAPH-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): c1ccc(CN2CC3CCC(C2)C3OC(c2ccccc2)c2ccccc2)cc1
InChIKey: KUUPJFHVCIKPKT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 383.54, ALogP 5.7, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2
InChIKey: MCMSJVMUSBZUCN-YYDJUVGSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.5, ALogP 3.58, HBA 6, HBD 0, PSA 57.75, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)CC2)ccc1O
InChIKey: WJZRAVQJGGLRCV-XCZPVHLTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of I-iodocyanopindolol binding to human beta 1 adrenergic receptors
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 596.71, ALogP 2.48, HBA 8, HBD 6, PSA 168.3, QED 0.17
Compound (SMILES): O=C(/C=C(\O)c1c[nH]c2ccc(Cl)cc12)c1nn[nH]n1
InChIKey: FIBQKRNTWLEWHF-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 289.68, ALogP 2.12, HBA 5, HBD 3, PSA 107.55, QED 0.39
Compound (SMILES): C#Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-VQTJNVASSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(Cc3ccccc3)nc21
InChIKey: WHHHJDGNBVQNAU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 308.34, ALogP 2.71, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: ZJDCGVDEEHWEIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 322.24, ALogP 4.58, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-YVEFUNNKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Oc1cc(CSc2ccccc2)nc(S)n1
InChIKey: VNTBGGWDZYETPH-UHFFFAOYSA-N
Target: NADH-cytochrome b5 reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00387
Assay: Inhibition of N-terminal His6-tagged human Cyb5R3 expressed in Escherichia coli SoluBL21 assessed as reduction in NADH-ferricyanide reductase activity pre-incubated for 15 mins before addition of NADH and potassium ferricyanide by spectrophotometric assay
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 250.35, ALogP 2.76, HBA 5, HBD 2, PSA 46.01, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: UCLMKQWLGHPTKX-ZCYQVOJMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of I-iodocyanopindolol binding to human beta 1 adrenergic receptors
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 562.69, ALogP 2.28, HBA 8, HBD 6, PSA 168.3, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: REDWDSXTDOSSPR-ZEQRLZLVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of I-iodocyanopindolol binding to human beta 1 adrenergic receptors
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 548.66, ALogP 1.89, HBA 8, HBD 6, PSA 168.3, QED 0.23
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCN)C(=O)O)cc1
InChIKey: XZMFYMLGNMSYOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.48, ALogP 0.14, HBA 10, HBD 5, PSA 199.26, QED 0.3
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N1CCC(Cc2ccccc2)C1
InChIKey: TYSLMXDXDTVHKA-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Concentration producing half-maximal inhibition of specific binding of [3H]senktide to Tachykinin receptor 3 in the guinea pig cerebral cortex
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 318.42, ALogP 3.8, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: YJQPYGGHQPGBLI-KGSXXDOSSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: P0A4L9
Assay: Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 612.63, ALogP 3.63, HBA 11, HBD 5, PSA 200.01, QED 0.18
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: UPWZKKIZKAEBKM-NTCAYCPXSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation for RXR alpha receptor
Measurement: EC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 427.38, ALogP 7.06, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: JDFAIQMMRYUITC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 429.35, ALogP 5.29, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: YZXGODHVAJPXSG-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor assessed as inhibition of forskolin-induced cAMP production in human SH-SY5Y cells pretreated for 24 hrs with DMEM medium after 15 mins
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 554.65, ALogP -0.76, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 9165 nM (pChEMBL 5.039999961853027)
Descriptors: MW 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: NGGMYCMLYOUNGM-CSDLUJIJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against Methionine aminopeptidase 2
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 458.55, ALogP 3.92, HBA 6, HBD 1, PSA 97.89, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: JWOPUHDTBVCEEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 928.79, ALogP -3.68, HBA 16, HBD 9, PSA 420.46, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: SGIZOAVXYNPFQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 953.53, ALogP -1.07, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: AXIMANCGDYFPRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 661.07, ALogP -3.18, HBA 12, HBD 7, PSA 308.34, QED 0.08