lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCN(CCO)c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: QIRLWTAHBKXZCC-OBGWFSINSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.45, ALogP 2.54, HBA 5, HBD 2, PSA 68.95, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: XGLKCQIBWCTWQG-SAPNQHFASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.45, ALogP 4.7, HBA 4, HBD 0, PSA 51.55, QED 0.6
Compound (SMILES): CC(=O)c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: KWABOXSSSFHEGZ-SFQUDFHCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 290.37, ALogP 3.95, HBA 3, HBD 0, PSA 42.32, QED 0.8
Compound (SMILES): CCCCOc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: ASLSPAXPBKVBEJ-OBGWFSINSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 320.44, ALogP 4.93, HBA 3, HBD 0, PSA 34.48, QED 0.71
Compound (SMILES): CC(=O)Oc1ccccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: LLNCFHKPOODUHN-FOWTUZBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 306.37, ALogP 3.67, HBA 4, HBD 0, PSA 51.55, QED 0.64
Compound (SMILES): FC(F)(F)Oc1ccccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: ZTNZXTMECRCVED-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 332.32, ALogP 4.65, HBA 3, HBD 0, PSA 34.48, QED 0.82
Compound (SMILES): FC(F)Oc1ccccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: WURFEEZTNHBTJW-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.33, ALogP 4.35, HBA 3, HBD 0, PSA 34.48, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)Oc1ccccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: KOYUVHDAZFFRRE-SAPNQHFASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 348.45, ALogP 4.7, HBA 4, HBD 0, PSA 51.55, QED 0.6
Compound (SMILES): COc1cccc(/C=C2\CCCN=C2c2cccnc2)c1
InChIKey: LCPAGINWWFBDNO-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 278.36, ALogP 3.76, HBA 3, HBD 0, PSA 34.48, QED 0.86
Compound (SMILES): Oc1cccc(/C=C2\CCCN=C2c2cccnc2)c1
InChIKey: RBWQSVOJTYIYHU-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 264.33, ALogP 3.45, HBA 3, HBD 1, PSA 45.48, QED 0.9
Compound (SMILES): COc1cc(C(=O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: RQZUDQTVBSERMA-DDYURHBYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 454.48, ALogP 0.74, HBA 9, HBD 4, PSA 141.7, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC(C)C)c1
InChIKey: VFPRCSZVPGGWFP-SFQUDFHCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.44, ALogP 4.54, HBA 4, HBD 0, PSA 43.71, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: The compound was evaluated for antagonist activity against recombinant human receptor P2X purinoceptor 2 (P2X2)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): CCC(CC)Oc1cc(OC)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: CXIINIOUASRFIP-NBVRZTHBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.49, ALogP 5.32, HBA 4, HBD 0, PSA 43.71, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC(C)=O)c1
InChIKey: UYGOXHRDPOHUKD-LFIBNONCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 336.39, ALogP 3.68, HBA 5, HBD 0, PSA 60.78, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(/C=C2\CCCN=C2c2cccnc2)c(O)c1
InChIKey: LTIOVKFOJFTNGQ-GHRIWEEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 335.45, ALogP 4.3, HBA 4, HBD 1, PSA 48.72, QED 0.89
Compound (SMILES): Cc1cc(O)cc(C)c1/C=C1\CCCN=C1c1cccnc1
InChIKey: AXGYUBQHSKZSSY-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 292.38, ALogP 4.07, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): Cc1cc(/C=C2\CCCN=C2c2cccnc2)cc(C)c1O
InChIKey: ZDBMHSQFMSDYEX-LFIBNONCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 292.38, ALogP 4.07, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): Cc1cc(C)c(/C=C2\CCCN=C2c2cccnc2)c(C)c1
InChIKey: AYMITJFCXCZNGK-SFQUDFHCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.41, ALogP 4.67, HBA 2, HBD 0, PSA 25.25, QED 0.79
Compound (SMILES): COc1cc(OC)c(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: PIKIJMMZKAZXJV-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 338.41, ALogP 3.77, HBA 5, HBD 0, PSA 52.94, QED 0.83
Compound (SMILES): COc1cc(/C=C2\CCCN=C2c2cccnc2)cc(OC)c1OC
InChIKey: ACTQYQCVGKYIJO-XNTDXEJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 338.41, ALogP 3.77, HBA 5, HBD 0, PSA 52.94, QED 0.83
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1ccc2c(c1)OCCO2
InChIKey: WSEVASQSSFMRBE-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.37, ALogP 3.52, HBA 4, HBD 0, PSA 43.71, QED 0.85
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1ccc2c(c1)OCO2
InChIKey: FRQDVFGAOKPUOR-NTEUORMPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 292.34, ALogP 3.48, HBA 4, HBD 0, PSA 43.71, QED 0.85
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1ccccc1
InChIKey: KRYNRVPZHUUTOR-NTCAYCPXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 248.33, ALogP 3.75, HBA 2, HBD 0, PSA 25.25, QED 0.79
Compound (SMILES): O=C(NCCSCc1ccccc1)c1ccccc1
InChIKey: LLVRQLGBXXYQQX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 271.38, ALogP 3.35, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1F
InChIKey: OOOVNHOIFALTIZ-SOFGYWHQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 273.26, ALogP 2.89, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1Cl
InChIKey: ZBVTYCHAECZWPS-SOFGYWHQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 289.72, ALogP 3.4, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(F)c1
InChIKey: PXFQYERIXZVNLU-FNORWQNLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1820.53 nM (pChEMBL 5.739999771118164)
Descriptors: MW 273.26, ALogP 2.89, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(Cl)c1
InChIKey: HQSAGGSYGVYRMT-FNORWQNLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1873.02 nM (pChEMBL 5.730000019073486)
Descriptors: MW 289.72, ALogP 3.4, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(F)cc1
InChIKey: MLPHDUQOZKAGHK-KRXBUXKQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 273.26, ALogP 2.89, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(O)c1
InChIKey: NSXPRBNXDOFFPH-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 294.35, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): Oc1ccc(/C=C2\CCCN=C2c2cccnc2)c(O)c1
InChIKey: QRWSRVCUSXDCQU-UKTHLTGXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 280.33, ALogP 3.16, HBA 4, HBD 2, PSA 65.71, QED 0.89
Compound (SMILES): COc1ccc2cc(/C=C3\CCCN=C3c3cccnc3)ccc2c1
InChIKey: FTHAZXRFZXGUAU-CPNJWEJPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 328.42, ALogP 4.91, HBA 3, HBD 0, PSA 34.48, QED 0.68
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1cc2ccccc2o1
InChIKey: PSEKFWQAKWMBCH-NTCAYCPXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 288.35, ALogP 4.49, HBA 3, HBD 0, PSA 38.39, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(Cl)cc1
InChIKey: QLFZPAXTWPSTQC-KRXBUXKQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.95 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.72, ALogP 3.4, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: PDBFFXOPMVKXDS-VQHVLOKHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 269.3, ALogP 3.06, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: KFABJEHFICPFBB-SOFGYWHQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1721.82 nM (pChEMBL 5.760000228881836)
Descriptors: MW 269.3, ALogP 3.06, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: LAIQRLYWSPLUFU-WEVVVXLNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 269.3, ALogP 3.06, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: AWFUHISUKJQLHQ-VQHVLOKHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 285.3, ALogP 2.76, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: DVEFFLBSEMHSOV-SOFGYWHQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1679.56 nM (pChEMBL 5.78000020980835)
Descriptors: MW 285.3, ALogP 2.76, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)O)no2)cc1C#N
InChIKey: XXVGIWXBISXXMQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase by spectrophotometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 286.29, ALogP 2.95, HBA 5, HBD 1, PSA 96.35, QED 0.91
Compound (SMILES): CCCc1cc(OC)c(OCC(=O)OC)cc1O
InChIKey: NDTAPNIMCDZKDD-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Schizosaccharomyces pombe 972h-
UniProt: Q10283
Assay: Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 254.28, ALogP 1.91, HBA 5, HBD 1, PSA 64.99, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Cl)c1
InChIKey: JBHNSKHKWQLGNV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc assessed as effect on progesterone-induced activity by luciferase reporter gene assay
Measurement: IC50 = 3538 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.82, ALogP 5.81, HBA 4, HBD 1, PSA 72.24, QED 0.31
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(F)cc1
InChIKey: DYJWFOYAGMZBFA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc assessed as effect on progesterone-induced activity by luciferase reporter gene assay
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 382.37, ALogP 5.3, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CNC(=O)C(=O)CCCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: YSJKYFJXRIDOPO-KVWRIJGASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 10 mins by fluorometric assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 445.64, ALogP 4.47, HBA 4, HBD 3, PSA 86.63, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): Cn1cncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: FCAPBPOVJUMQEJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST-tagged full length GSK3-beta assessed as inhibition of ATP consumption after 60 mins by luminescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 396.45, ALogP 3.89, HBA 4, HBD 3, PSA 91.39, QED 0.42
Compound (SMILES): Cn1nccc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: ZBWNGWQIOSOFMY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST-tagged full length GSK3-beta assessed as inhibition of ATP consumption after 60 mins by luminescence assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.45, ALogP 3.89, HBA 4, HBD 3, PSA 91.39, QED 0.42
Compound (SMILES): COc1cc(OC)c(OC)cc1C=O
InChIKey: IAJBQAYHSQIQRE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.2, ALogP 1.52, HBA 4, HBD 0, PSA 44.76, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2cccc(F)c2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: QIWOMAPQBLCIGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 590.67, ALogP 6.1, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(F)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: KCZXZRZRHLNHJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 590.67, ALogP 6.1, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2c(Cl)cc(Cl)cc2Cl)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: REFAJBAAPNOYGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 676.01, ALogP 7.92, HBA 7, HBD 0, PSA 62.16, QED 0.17
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Br)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: GDXBMARFQKCCNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 651.57, ALogP 6.72, HBA 7, HBD 0, PSA 62.16, QED 0.19
Compound (SMILES): Cc1oncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: XLUGFNKYTODIAP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST-tagged full length GSK3-beta assessed as inhibition of ATP consumption after 60 mins by luminescence assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 397.44, ALogP 4.45, HBA 4, HBD 3, PSA 99.6, QED 0.41
Compound (SMILES): CC(C)CN(C)C(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: XZHOYHKWBQJJRK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST-tagged full length GSK3-beta assessed as inhibition of ATP consumption after 60 mins by luminescence assay
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 372.47, ALogP 4.95, HBA 2, HBD 2, PSA 64.78, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FHOXCSDDMCCTPM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: OCJWYBKRHNXUME-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of native CD73 in human MDA-MB-231 cell membrane preparations [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 441.23, ALogP -2.34, HBA 11, HBD 7, PSA 243.34, QED 0.23
Compound (SMILES): NC(=O)c1[nH]nc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1O
InChIKey: CUHDHRMGDRLFLH-FLLFQEBCSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P03962
Assay: Inhibition of Saccharomyces cerevisiae uridine 5'-monophosphate synthase after overnight incubation at room temperature by VP-ITC microcalorimetry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.2, ALogP -2.51, HBA 8, HBD 7, PSA 208.45, QED 0.28
Compound (SMILES): CCCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIKey: CAVTXTZKYKUABF-DAWVFNFOSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of human lysosome alpha-galactosidase assessed as p-nitrophenol release by spectrometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 217.31, ALogP -0.13, HBA 4, HBD 4, PSA 72.72, QED 0.53
Compound (SMILES): C=CCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIKey: DJRPURFURDDUBK-DAWVFNFOSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of human lysosome alpha-galactosidase assessed as p-nitrophenol release by spectrometric analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 215.29, ALogP -0.36, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1O[C@@]23CC[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: YYNRSCGPLWDLNI-VQBGKWCDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from guinea pig forebrain mu opioid receptor
Measurement: Ki = 0.205 nM (pChEMBL 9.6899995803833)
Descriptors: MW 474.56, ALogP 2.73, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)C[C@@H](O)C3)CCC[C@]12C
InChIKey: QOEMKJVIXGOYHR-LEFFEYMYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 10 mins by fluorometric assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 429.6, ALogP 4.61, HBA 4, HBD 4, PSA 89.79, QED 0.22
Compound (SMILES): C[C@H](CCCCC(=O)NO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: VQOFDBAMMDVJMI-AHAWINGJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 10 mins by fluorometric assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 419.61, ALogP 4.66, HBA 4, HBD 4, PSA 89.79, QED 0.27
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1
InChIKey: CJTQBCMGMLTHPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKCmu
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 419.49, ALogP 4.69, HBA 4, HBD 2, PSA 97.55, QED 0.43
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)[nH]c2c1
InChIKey: MJUQZIOCDRSGDY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.22, ALogP 1.76, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: RFZCIUONZTUZER-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human Cdc25C
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.51, ALogP 2.89, HBA 6, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): C[C@H](CCCCC(=O)Nc1ccccc1N)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: CZSCYVHOZGHUJC-RKERBXOMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR-LBD by fluorescence polarization competition assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 494.72, ALogP 6.38, HBA 4, HBD 4, PSA 95.58, QED 0.25
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OC
InChIKey: FDHLKVXBJSMYEW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1
InChIKey: NFBVEMGVKJRFLK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92469 nM (pChEMBL 4.033999919891357)
Descriptors: MW 455.03, ALogP 5.52, HBA 4, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(F)c4)ncnc32)cc1
InChIKey: AAMZEJILAVQVEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of histidine-tagged human recombinant ABL expressed in baculovirus system assessed as [gamma32P]ATP utilization after 10 mins by liquid scintillation counting using ATP as substrate
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 385.81, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): C[C@H](CCCCNC(=O)CS)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: OABZPOSBWXFOFX-AABZZBOGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 10 mins by fluorometric assay
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 449.7, ALogP 4.81, HBA 4, HBD 4, PSA 69.56, QED 0.32
Compound (SMILES): CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
InChIKey: YUHXPHNBJFUHSN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 425.49, ALogP 3.14, HBA 9, HBD 3, PSA 134.61, QED 0.33
Compound (SMILES): COC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
InChIKey: YRXPCPGTMSVNEK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.49, ALogP 3.14, HBA 9, HBD 3, PSA 134.61, QED 0.33
Compound (SMILES): COC(=O)c1ccc(COc2cc(NCc3ccc4nc(N)nc(N)c4c3)ccc2OC)cc1
InChIKey: BYCSTMIHRAHFHA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 459.51, ALogP 3.78, HBA 9, HBD 3, PSA 134.61, QED 0.34
Compound (SMILES): CCCN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(OC)c(OCCCCC(=O)OC)c1
InChIKey: HLWHXSAKXSQPIC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.57, ALogP 3.94, HBA 9, HBD 2, PSA 125.82, QED 0.3
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c(=O)c2cc1OC
InChIKey: HKPPORWGLYITLI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.5, ALogP 2.99, HBA 6, HBD 2, PSA 102.42, QED 0.44
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OCCCC(=O)O
InChIKey: HRLJXDNIMDPPNN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 397.44, ALogP 2.66, HBA 8, HBD 4, PSA 145.61, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1.O=S(=O)(O)O
InChIKey: LEYHUWYWUPRPEV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HYC3
Assay: Binding affinity to monkey urotensin 2 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): Cc1c(N)c(=O)n(-c2ccccc2)n1C
InChIKey: RLFWWDJHLFCNIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Protocol for In-Vitro Butyryl Cholinesterase Activity: In-vitro butyryl cholinesterase inhibitory activity was performed in 96-well microplates, 0.5 mM test compound in methanol, was incubated with 20 μL butyrylcholinesterase, and 150 μL of sodium phosphate buffer of pH 8.0 for 15 minutes at 25° C. After that 10 μL of pre-prepared butyrylthiocholine chloride (0.5 mM) substrate was added in the dark for 15 minutes, followed by the addition DTNB (0.5 mM), to produce thionitrobenzoate (TNB), whose absorbance range in 412 nm. 5-Thio-2 nitrobenzoate (TNB) (yellow color) anion was produced when thiocholine binds with DTNB which was measured in the form of absorbance in each well. Each compound was evaluated in triplicate at 0.5 mM.Calculations of Inhibitory ActivityThe enzyme inhibitory activity was calculated using the following formula:Percent Inhibition=100−(O.D. of test/O.D. of control)×100Where test is the enzyme activity with sample, and control is the enzyme activity without sample, and O.D. is optical density.IC50 Value DeterminationThe IC50 values of the compounds were measured by monitoring the inhibitory effect of different concentrations ranging from 0.5-0.0125 μM for in-vitro butyryl cholinesterase activity.
Measurement: IC50 = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 203.25, ALogP 1.07, HBA 4, HBD 1, PSA 52.95, QED 0.75
Compound (SMILES): COc1ccc(C2(O)CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: XZPJYOWZGPSDDJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Binding affinity to BGT-1
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.55, ALogP 5.18, HBA 4, HBD 1, PSA 37.63, QED 0.47
Compound (SMILES): O=C(NCCSc1ccccc1)c1ccccc1Cl
InChIKey: NNWNQVMEKRJJMU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.8, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): COc1ccncc1S(N)(=O)=O
InChIKey: YLDUTJXETDRGDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 188.21, ALogP -0.26, HBA 4, HBD 1, PSA 82.28, QED 0.69
Compound (SMILES): CCOc1ccncc1S(N)(=O)=O
InChIKey: MQJPVIGZIDYFMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 202.24, ALogP 0.13, HBA 4, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): N#Cc1ccc(Oc2ccncc2S(N)(=O)=O)cc1
InChIKey: SUYXGHCYAUOKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 275.29, ALogP 1.39, HBA 5, HBD 1, PSA 106.07, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1ccc(F)cc1
InChIKey: AJOXYVWAKWQVRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 268.27, ALogP 1.66, HBA 4, HBD 1, PSA 82.28, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1cccc2cccnc12
InChIKey: YEXUPIWQHCCQQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 301.33, ALogP 2.07, HBA 5, HBD 1, PSA 95.17, QED 0.8
Compound (SMILES): Cc1ccc2cccc(Oc3ccncc3S(N)(=O)=O)c2n1
InChIKey: LNNGPAKWWNABIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 315.35, ALogP 2.38, HBA 5, HBD 1, PSA 95.17, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1cccc[n+]1[O-]
InChIKey: DQAURQJZVIJAAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 283.33, ALogP 0.51, HBA 5, HBD 1, PSA 99.99, QED 0.65
Compound (SMILES): Cn1nnnc1Sc1ccncc1S(N)(=O)=O
InChIKey: QTDUQCQNDOKLDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 272.31, ALogP -0.6, HBA 8, HBD 1, PSA 116.65, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1nnns1
InChIKey: NBXXFQIMPOWTSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 275.34, ALogP 0.13, HBA 8, HBD 1, PSA 111.72, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: CVJNMVSJWKVRHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.42, ALogP 2.4, HBA 8, HBD 1, PSA 129.08, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1ccncc1S(N)(=O)=O
InChIKey: JYMNSJBFCKCLMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.42, ALogP -0.08, HBA 7, HBD 2, PSA 146.1, QED 0.79
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: GUNUJEHGUYLPRR-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 290.75, ALogP 1.76, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: WKIKOLZQZBUNSZ-SDNWHVSQSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from Lymnaea stagnalis N-terminal FLAG-tagged AChBP expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 263.34, ALogP 3.33, HBA 3, HBD 1, PSA 51.27, QED 0.84
Compound (SMILES): CSc1ccncc1S(N)(=O)=O
InChIKey: PLOUCIVACOBALV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 204.28, ALogP 0.45, HBA 4, HBD 1, PSA 73.05, QED 0.71
Compound (SMILES): N#CCSc1ccncc1S(N)(=O)=O
InChIKey: JOIYJNZMYUXKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11710 nM (pChEMBL 4.929999828338623)
Descriptors: MW 229.29, ALogP 0.34, HBA 5, HBD 1, PSA 96.84, QED 0.75
Compound (SMILES): C#CCSc1ccncc1S(N)(=O)=O
InChIKey: DGLKDMDQEUWHSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 228.3, ALogP 0.45, HBA 4, HBD 1, PSA 73.05, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cnccc1SCc1ccccc1
InChIKey: FUJBJSOIYVUFSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 280.37, ALogP 2.02, HBA 4, HBD 1, PSA 73.05, QED 0.87
Compound (SMILES): NC(=O)CSc1ccncc1S(N)(=O)=O
InChIKey: GMEZLQXYYUCJAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 247.3, ALogP -0.69, HBA 5, HBD 2, PSA 116.14, QED 0.68
Compound (SMILES): C=CCNc1ccncc1S(N)(=O)=O
InChIKey: HYUSVYAJBKXAKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.26, ALogP 0.33, HBA 4, HBD 2, PSA 85.08, QED 0.71
Compound (SMILES): CC1CC=NN1c1ccncc1S(N)(=O)=O
InChIKey: LMKCKKHGIIIBOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 240.29, ALogP 0.31, HBA 5, HBD 1, PSA 88.65, QED 0.81
Compound (SMILES): CNNc1ccncc1S(N)(=O)=O
InChIKey: CKTSHDQZQGLANI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 202.24, ALogP -0.72, HBA 5, HBD 3, PSA 97.11, QED 0.56
Compound (SMILES): NNc1ccncc1S(N)(=O)=O
InChIKey: PTRSDYFZXIJRKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 188.21, ALogP -0.99, HBA 5, HBD 3, PSA 111.1, QED 0.41
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): N=C/C=N/c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: BSXYDTDHVOQHQJ-DSPHFGOZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.43, ALogP 4.6, HBA 5, HBD 3, PSA 91.33, QED 0.46