lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cn1cccc1/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIKey: AFWSYXBSNOCVIK-UWZPMDKCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 355.44, ALogP 2.59, HBA 5, HBD 1, PSA 67.06, QED 0.47
Compound (SMILES): Cc1cc(Cl)ccc1/C(=N\OCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: UDYCOZRUXKENNJ-ZASGGQRISA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.96, ALogP 4.58, HBA 5, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: YZYRTEYMUTWJPL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): Cl.c1ccc(-c2nc(Nc3cccnc3)c3ccccc3n2)cc1
InChIKey: UFEJWAOXOSMMQS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cc1ccccc1/C(=C\OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1.Cl
InChIKey: ATFLEPYQURZBKI-YNPLFVOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 365.47, ALogP 4.2, HBA 3, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CCc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1CC.Cl
InChIKey: JQRAUYMPFWIRGZ-VZYDHVRKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 407.55, ALogP 5.01, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIKey: CFWPKYBBXBANLU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.85, ALogP 4.24, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): CN(C)c1nc(NCCCNCCCCCCCCCCCCNCCCN)nc(N(C)C)n1.Cl
InChIKey: OHSXDWDNOPGASD-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 479.76, ALogP 3.23, HBA 9, HBD 4, PSA 107.26, QED 0.18
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOC=C(c2ccc(F)cc2F)c2ccc(F)cc2F)C1
InChIKey: JGUQCFNXKJEEEF-PFEQFJNWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 423.41, ALogP 4.45, HBA 3, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): CCCC(N)Cc1ccccc1.Cl
InChIKey: GWJPRPRMGSJFLL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated dopamine uptake in rat synaptosomes
Measurement: IC50 = 2596 nM (pChEMBL 5.590000152587891)
Descriptors: MW 163.26, ALogP 2.36, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCOC=C(c2ccccc2Cl)c2ccccc2Cl)C1
InChIKey: DKWQKZPFSKEWDX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.32, ALogP 5.12, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOC=C(c2ccccc2Cl)c2ccccc2Cl)C1
InChIKey: CMHGJEGPMKYEFR-PKLMIRHRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.34, ALogP 5.2, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.Cl.Cl
InChIKey: LZDXQGDLZHJYJN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.45, ALogP 2.83, HBA 7, HBD 1, PSA 89.77, QED 0.57
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCON=C(c2ccccc2Cl)c2ccccc2Cl)C1
InChIKey: WUODSNUGYDIATN-XFULWGLBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.32, ALogP 4.56, HBA 4, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): Cc1ccccc1/C(=C\OCCN1CCC[C@@H](C(=O)O)C1)c1cccc(F)c1.Cl
InChIKey: HEXKDDXOUXXOIU-VRMOTVIESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 383.46, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
InChIKey: NUQWSOWKRTZJTO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 473.41, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): Cl.OC[C@H]1N[C@@H](c2c[nH]c3c(S)ncnc23)C(O)[C@H]1O
InChIKey: IJJVSQMGNKNUPI-XIDHWBNDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 282.33, ALogP -1.03, HBA 7, HBD 6, PSA 114.29, QED 0.31
Compound (SMILES): CNc1nc(NC)nc(NCCCNCCCCCCCCCNCCCNc2nc(NC)nc(NC)n2)n1.Cl
InChIKey: HHIBQWSAQPOGRV-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 546.77, ALogP 2.44, HBA 14, HBD 8, PSA 173.58, QED 0.09
Compound (SMILES): Cc1ccccc1/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1Cl.Cl
InChIKey: RCENBXBZYWWEJV-RIGZSAMISA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.91, ALogP 4.21, HBA 4, HBD 1, PSA 62.13, QED 0.43
Compound (SMILES): Cc1ccccc1/C(=N/OCCN1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: CZIAWXYEFQFNKZ-YGPCBFKBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.52, ALogP 3.93, HBA 5, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): COc1ccc2c(CCCN3CCCC[C@H]3C)cccc2c1.Cl
InChIKey: UNFSRNQGFAYCLF-PKLMIRHRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 297.44, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCCN1[C@H](CO)[C@H](O)C(O)[C@@H]1c1c[nH]c2c(O)ncnc12.Cl
InChIKey: BEPCGBGBEVZLLW-WBTCZXDJSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 308.34, ALogP -0.49, HBA 7, HBD 5, PSA 125.73, QED 0.52
Compound (SMILES): Cc1cc(F)ccc1C(=NOCCN1CCCCC1C(=O)O)c1ccc(F)cc1C.Cl
InChIKey: PXUZMMKGOSAXAB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.47, ALogP 4.29, HBA 4, HBD 1, PSA 62.13, QED 0.42
Compound (SMILES): CNc1nc(CN(CCCNCCCCCCCCCNCCCN(Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)nc(NC)n1.Cl
InChIKey: AAGICQQVJWSSSZ-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 877.17, ALogP 2.15, HBA 24, HBD 10, PSA 281.46, QED 0.03
Compound (SMILES): Cl.Cl.OC[C@H]1N[C@@H](Cc2c[nH]c3c(O)ncnc23)C(O)[C@H]1O
InChIKey: BTRBEURMCXBTGK-UVJNLKRUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase; Initial rate.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.28, ALogP -1.74, HBA 7, HBD 6, PSA 134.52, QED 0.39
Compound (SMILES): Cc1ccccc1/C(=N/OCCN1CCC[C@H](C(=O)O)C1)c1cccc(Cl)c1.Cl
InChIKey: LJOAIPYQOSNKPC-QTMOBETQSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 400.91, ALogP 4.21, HBA 4, HBD 1, PSA 62.13, QED 0.43
Compound (SMILES): CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(NC)n2)n1.Cl
InChIKey: FHQHGMSMKRXWLJ-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 560.8, ALogP 2.69, HBA 14, HBD 8, PSA 201.56, QED 0.08
Compound (SMILES): Cl.Nc1nc(N)nc(NCCCNC2CCCCC2NCCCNc2nc(N)nc(N)n2)n1
InChIKey: HTCGMJVJALXNMZ-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 446.57, ALogP -0.82, HBA 14, HBD 8, PSA 229.54, QED 0.19
Compound (SMILES): Cc1ccsc1/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1ccc(Cl)cc1Cl.Cl
InChIKey: UGCVLOPCYPIWQN-PIUMQQKFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 441.38, ALogP 4.93, HBA 5, HBD 1, PSA 62.13, QED 0.38
Compound (SMILES): Cc1ccccc1/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F.Cl
InChIKey: SAPLEBYEQIRFPL-RIGZSAMISA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 384.45, ALogP 3.7, HBA 4, HBD 1, PSA 62.13, QED 0.45
Compound (SMILES): Cc1ccccc1/C(=C/OCCN1CCC=C(C(=O)O)C1)c1ccccc1F.Cl
InChIKey: ZYXOULYNBFJOHP-PLMZOXRSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.45, ALogP 4.26, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): Cc1ccccc1C(=NOCCN1CCC[C@H](C(=O)O)C1)c1ccccc1C.Cl
InChIKey: ZCYSEGCOQGNEGY-FYZYNONXSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.49, ALogP 3.87, HBA 4, HBD 1, PSA 62.13, QED 0.45
Compound (SMILES): Cl.O=C(O)C1CCCN(CCO/N=C(\c2ccccc2)c2ccccn2)C1
InChIKey: SBEWAOGVGOTNOF-KWNKHXGFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 2069 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.42, ALogP 2.65, HBA 5, HBD 1, PSA 75.02, QED 0.47
Compound (SMILES): COc1cccc(/C(=N\OCCN2CCC[C@@H](C(=O)O)C2)c2sccc2C)c1.Cl
InChIKey: SVJWNSRQSXEUBM-OFDURADZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.52, ALogP 3.63, HBA 6, HBD 1, PSA 71.36, QED 0.41
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)O.Cl
InChIKey: SBBJJLDNKNNWFJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 327.42, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cl.Nc1nc(N)nc(NCCCNCCCCCCCCCNCCCNc2nc(N)nc(N)n2)n1
InChIKey: CIHOMGHQSSRGMD-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 490.67, ALogP 0.6, HBA 14, HBD 8, PSA 229.54, QED 0.12
Compound (SMILES): Cc1ccsc1C(=CCCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: XFJWKSZFBFJGHF-UNTBIKODSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 389.59, ALogP 5.43, HBA 4, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): COc1ccc2c(CCCN3CCCCC3)cccc2c1.Cl
InChIKey: MCFPYFNQAUCIQW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 283.42, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOC=C(c2ccc(F)cc2Cl)c2ccc(F)cc2Cl)C1
InChIKey: HHLMXZBRLMVMKT-PFEQFJNWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 456.32, ALogP 5.47, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): Cl.O=C(O)[C@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: RPWCLFUNNRFLDQ-FYZYNONXSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 352.43, ALogP 3.25, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCOC=C(c2ccccc2)c2ccccc2)C1
InChIKey: DTRMMEVHLJPZRB-ZMBIFBSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 365.47, ALogP 4.28, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCO/C=C(\c2ccccc2)c2ccccc2Cl)C1
InChIKey: UZAHFHRMZXYWKD-FYFNNHFCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.89, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): Cl.Nc1nc(N)nc(CN(CCCNCCCCCCCCCNCCCN(Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)n1
InChIKey: MEXCGHLLFUHGDO-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 764.96, ALogP -1.52, HBA 24, HBD 10, PSA 393.38, QED 0.03
Compound (SMILES): Cc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1cccc(F)c1.Cl
InChIKey: HEXKDDXOUXXOIU-JHIXSJSOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.46, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): Cc1csc(/C(=N/OCCN2CCC[C@H](C(=O)O)C2)c2ccccc2C)c1.Cl
InChIKey: FRDUTDWPJLQIHA-CZLADSTGSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.52, ALogP 3.93, HBA 5, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): Cl.Nc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(N)n2)n1
InChIKey: YADCJMUZBVQZQW-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.75, ALogP 1.77, HBA 14, HBD 8, PSA 229.54, QED 0.1
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1
InChIKey: MPUXHYAESINHEP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.37, ALogP 4.21, HBA 6, HBD 1, PSA 93.84, QED 0.42
Compound (SMILES): Cl.Cl.c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: WDEMFYQUFOPNEU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): Cl.Cl.c1ccc2c(NCC3CCCCC3)nc(-n3ccnc3)nc2c1
InChIKey: LWKPBMGJWYNEJH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 307.4, ALogP 3.81, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cl.Cl.c1ccc(CNc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: ZBVYOXBBUSLFIG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1.Cl
InChIKey: ATFLEPYQURZBKI-NSMVVPSZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.47, ALogP 4.2, HBA 3, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): Cl.Cl.Clc1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1
InChIKey: ODWHIOVNICEETI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 346.82, ALogP 4.96, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): Cl.Cl.c1ccc(CCNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: ZXNDDBJJKHXLCP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 326.4, ALogP 4.35, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): Cl.Cl.c1ccc(CCNc2nc(-n3ccnc3)nc3ccccc23)cc1
InChIKey: HUGPCHUEEHWGPM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 315.38, ALogP 3.47, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cl.Cl.Fc1ccc2c(NCc3ccccc3)nc(-c3cccnc3)nc2c1
InChIKey: IDIMEDVIQMTXHX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.37, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): Cl.NCCCCOc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc(Br)cc12
InChIKey: WXGVWCDLVUCJKY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.3, ALogP 4.21, HBA 3, HBD 3, PSA 80.14, QED 0.55
Compound (SMILES): Cl.c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: DJSKYHZJDGUXPQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.43, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cl.Oc1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IGESLPSCZXQUKS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cl.Cl.Clc1ccc2nc(-c3cccnc3)nc(NCc3ccco3)c2c1
InChIKey: SAFWNLMBRBOQSQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 336.78, ALogP 4.55, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): Brc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.Cl.Cl
InChIKey: FNHCOGWOUZUDMS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 380.25, ALogP 4.19, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Cl.Cl.c1ccc(-c2nc(NCc3ccccn3)c3ccccc3n2)cc1
InChIKey: BKVMJSVFFCZACL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cl.Clc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: VDMVDIFOCCXPEI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): Cl.Fc1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1
InChIKey: YQPMOKLUGRBFRP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 330.37, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): Cc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1ccc(F)cc1C.Cl
InChIKey: MNHYAQDUOYBCGB-QMWUCJQUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.49, ALogP 4.64, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): Cl.Cl.c1cncc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIKey: BZNZQWPYSRKVPK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.37, ALogP 3.28, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): COc1ccc2nc(-n3ccnc3)nc(NCc3ccco3)c2c1.Cl.Cl
InChIKey: GMBYFHZUUQFJIK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 321.34, ALogP 3.03, HBA 7, HBD 1, PSA 78, QED 0.61
Compound (SMILES): COc1ccc2c(CCCN3CCC[C@H](C)C3)cccc2c1.Cl
InChIKey: KFIZQAALWFUBHA-NTISSMGPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 297.44, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCC1CN=C(N)C1.Cl
InChIKey: FPPOUWBAWOILPS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): Cl.NC1=NCCC1
InChIKey: JEBHLIYFPKISBI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 84.12, ALogP 0.14, HBA 2, HBD 1, PSA 38.38, QED 0.45
Compound (SMILES): Cl.O=C1c2ccccc2CCC12CCN(Cc1ccc([N+](=O)[O-])cc1)CC2
InChIKey: KZMJJEWOKSJHID-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 350.42, ALogP 4.01, HBA 4, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): Cl.O=C1c2ccccc2CCC12CCN(Cc1ccc(F)cc1)CC2
InChIKey: XHCWPGHBGKOGLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.41, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): Cl.O=C1c2ccccc2CCC1C1CCN(Cc2ccc(F)cc2)CC1
InChIKey: XIXSLDMOEJTCCQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.44, ALogP 4.48, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(CN)n2)cc(C(C)(C)C)c1O.Cl
InChIKey: NYPCCZGVUMLHDY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 319.47, ALogP 3.96, HBA 5, HBD 2, PSA 72.03, QED 0.88
Compound (SMILES): C#CCN(C)CCCCCCC.Cl
InChIKey: WXFRDRXSMTVUOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B of rat liver mitochondrial membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 167.3, ALogP 2.52, HBA 1, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): Cl.Cl.Cl.c1cncc(CNc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: LTIXOBOLSKMXHH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): C#CCN(C)C(C)CCC.Cl.O=C(O)C(=O)O
InChIKey: UMQUDFCEPLKPGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B of rat liver mitochondrial membranes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 139.24, ALogP 1.74, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): C#CCN(C)C(C)CC.Cl.O=C(O)C(=O)O
InChIKey: GNKDFRRVXFXWNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B of rat liver mitochondrial membranes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 125.22, ALogP 1.35, HBA 1, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): Cl.O=C1c2ccccc2CCC1C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: YJFYTKBPTWCDCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.45, ALogP 5.36, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CN(c1ccccc1)c1nc(-c2ccccc2)nc2ccccc12.Cl
InChIKey: NHKWYIWRCMGEGO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.39, ALogP 5.06, HBA 3, HBD 0, PSA 29.02, QED 0.53
Compound (SMILES): Br.CC(C1CC1)N1CCC(C2CCc3ccccc3C2=O)CC1
InChIKey: UOTPYULTEHYCJV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 297.44, ALogP 3.94, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(CN2CCC3(CCc4ccccc4C3=O)CC2)cc1.Cl
InChIKey: RMNALUXJWOCIAE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.53, ALogP 5.4, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): C/N=C(\N)Nc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1.Cl
InChIKey: LBXMAWNTQHSVRU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 361.52, ALogP 3.86, HBA 5, HBD 3, PSA 96.42, QED 0.56
Compound (SMILES): C#CCN(C)C(C)CCCCCCCCCC.Cl
InChIKey: WMUKXTAFQICWDE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B of rat liver mitochondrial membranes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 237.43, ALogP 4.47, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): COc1ccc(CN2CCC3(CCc4ccccc4C3=O)CC2)cc1.Cl
InChIKey: YMIJYXBXWQUXNI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.45, ALogP 4.11, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CCCCCC1N=C(N)CC1C.Cl
InChIKey: UACZNFHCLLGRTD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 168.28, ALogP 2.33, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): CN(C)Cc1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.Cl
InChIKey: YDMIZPSNYPSBJE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 331.46, ALogP 4.1, HBA 5, HBD 1, PSA 62.39, QED 0.92
Compound (SMILES): C#CCN(C)C(C)CCCCCCCC.Cl
InChIKey: FEOUVGYYXXDVEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B of rat liver mitochondrial membranes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 209.38, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.41
Compound (SMILES): CN(C)Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)no1.Cl
InChIKey: FTWYSTKXOXSITF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.46, ALogP 4.1, HBA 5, HBD 1, PSA 62.39, QED 0.92
Compound (SMILES): Cl.OC1c2ccccc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: WHRWZSCNJHHXMW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 321.46, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cl.O=C1c2ccccc2CCC12CCN(CC1CCCCC1)CC2
InChIKey: XFNVJEAESHOKTJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 311.47, ALogP 4.48, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Br.O=C1c2ccccc2CCC1C1CCN(CC2CC2)CC1
InChIKey: QBFQIXKRWLPUCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 283.41, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1.Cl
InChIKey: HBITVWHEDYQNAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 321.42, ALogP 3.91, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cl.O=C1c2ccccc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: QHPXVDMSJUUIHL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 319.45, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): Br.O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1
InChIKey: QLZIAKMYJFJBKA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cl.O=C1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: TVTOPHUMVRLCHX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 305.42, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): C#CCN(C)C(CC)CC.Cl
InChIKey: OQWBIDLBNHEDLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B of rat liver mitochondrial membranes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 139.24, ALogP 1.74, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)(c1ccccc1)c1ccccc1.Cl
InChIKey: SRRYWGKCXJTOCL-YVKVFZITSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.62, ALogP 4.01, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): Cl.O=C(CCCN1CCC2(CCc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: ORBUHQIBHKPCNN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 379.48, ALogP 4.7, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): C#CCN(C)C(C)C.Cl
InChIKey: RYBWSKOCJQUHSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B of rat liver mitochondrial membranes
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 111.19, ALogP 0.96, HBA 1, HBD 0, PSA 3.24, QED 0.48
Compound (SMILES): CSC(=N)Nc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1.Cl
InChIKey: PVXSEPRMXSIXPX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.57, ALogP 5.22, HBA 6, HBD 3, PSA 81.89, QED 0.49
Compound (SMILES): Cl.O=C1c2cccc(F)c2CCC1C1CCN(CCc2ccccc2)CC1
InChIKey: MOHGHOWMUPTEIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.46, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCc2ccccc2)C1.Cl
InChIKey: OLJNINNFAOHHOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 349.47, ALogP 4.34, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(-c2nsc(N=C(N)N)n2)cc(C(C)(C)C)c1O.Cl
InChIKey: ZWZGOKXYHPOVHA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Evaluated in vitro for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.49, ALogP 3.41, HBA 5, HBD 3, PSA 110.41, QED 0.57
Compound (SMILES): CCCCC1N=C(N)CC1C.Cl
InChIKey: LZUMPBAFPSELNB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 154.26, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): CC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIKey: IGKDLCRPGUQJPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.51, ALogP 1.73, HBA 6, HBD 2, PSA 106.33, QED 0.8
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2cccc(Cc3ccccc3)c2)c1.Cl
InChIKey: YKDPYMFGMQBDIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 418.54, ALogP 4.9, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): CC(C)CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: CWDRFCQUKRZTAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.51, ALogP 2.42, HBA 6, HBD 2, PSA 100.7, QED 0.72
Compound (SMILES): Cl.NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(C2CCCCC2)C2CCCCC2)CC1
InChIKey: GNELYSWPVVRJKI-CQDXOTJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.69, ALogP 4.78, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): Cc1cn2ccnc(N3CCNCC3)c2n1.Cl
InChIKey: LTYSNVXFXGUEMF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 217.28, ALogP 0.45, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): CC(C)CCNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIKey: HSNNUCQOQWFTEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.51, ALogP 2.76, HBA 5, HBD 2, PSA 89.26, QED 0.56
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)c1.Cl
InChIKey: PJBOIQKZYHCKCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 432.52, ALogP 4.54, HBA 5, HBD 1, PSA 67.87, QED 0.38
Compound (SMILES): Cl.Nc1c(Cc2ccccc2)ccc2ccccc12
InChIKey: DWPIANAKYAFYCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 233.31, ALogP 4.01, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): Cl.O=C1c2ccccc2CCC1C1CCN(Cc2ccccc2)CC1
InChIKey: GOSNUXJNHPZKLG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.45, ALogP 4.34, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIKey: YMBZLZFPBCLIFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human erythrocyte Acetylcholinesterase.
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.69, ALogP 7.3, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): CC1CCC(N)=N1.Cl
InChIKey: DOESRNRMSZKBBS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 98.15, ALogP 0.53, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIKey: MEHTURBOUJAWBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.48, ALogP 2.37, HBA 5, HBD 2, PSA 89.26, QED 0.75