lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: RDYCCSPIMMKYFR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.43, ALogP 0.96, HBA 4, HBD 0, PSA 56.33, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: DBPAFWMBSKHHSG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.44, ALogP 0.66, HBA 5, HBD 0, PSA 70.16, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: QBXDVYMXHRSGQQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.35, ALogP 1.17, HBA 5, HBD 0, PSA 79.16, QED 0.6
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: LIQHJDJFKGOAGC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 289.38, ALogP 1.57, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccccc2Cl)CC1
InChIKey: FRZSDKFZWFXGQJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.8, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: MERRHWANGSILHO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.35, ALogP 2.28, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: SIAVARWAJKXANO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.8, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): NC(=O)c1cccc(N2CCN(C(=O)N3CCOCC3)CC2)c1
InChIKey: TZFPGJUIOYCKKS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.38, ALogP 0.36, HBA 4, HBD 1, PSA 79.11, QED 0.85
Compound (SMILES): Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: YUVYKZDXOQTEHV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.57, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: LQTPRRLRTAQMEJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.38, ALogP 1.27, HBA 4, HBD 0, PSA 45.25, QED 0.83
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: NOPZTCNOVACUFO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.45, ALogP 2.93, HBA 3, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc3ccccc3c2)CC1
InChIKey: JUIOJWDMXYVVTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 2.41, HBA 3, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): CNC1=Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: MYVHERNIABGMAP-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 265.32, ALogP 2.93, HBA 2, HBD 2, PSA 58.36, QED 0.83
Compound (SMILES): NC(=O)N1c2ccccc2C=C(N)c2ccccc21
InChIKey: GPSSKPSRPPQPQI-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 2.67, HBA 2, HBD 2, PSA 72.35, QED 0.76
Compound (SMILES): COC1=Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: PIZOFBKQWNPKDK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.36, HBA 2, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): O=C(NC1CCCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: DFUGSIMXDLGFTF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 318.42, ALogP 5.35, HBA 1, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)N1c2ccccc2C=Cc2ccccc21
InChIKey: HCGQWLCVONOQEZ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 340.43, ALogP 5.26, HBA 1, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(N1CCCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: YOBBOVRZEZSALX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.39, ALogP 4.91, HBA 1, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(N1CCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: NDGTWBCNSNJJBQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 4.52, HBA 1, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CN(C)C(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: KFVYCHMDPPHRRF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.99, HBA 1, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: ZVYKJEWDHFIMMF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 4.82, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCCN(CCC)C(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: IAXQJFHTWQFLLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN(C)CCN(C)C(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: MZXWICVBEFXXSZ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.92, HBA 2, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): CC(C)(C)NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: AOJYDHYSGYCMBT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 292.38, ALogP 4.82, HBA 1, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CN1CCC(NC(=O)N2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: CLVBHUYAUFDZLP-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 4.11, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(N(CCO)CCO)N1c2ccccc2C=Cc2ccccc21
InChIKey: DRRTUTRYBDJVEE-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.38, ALogP 2.72, HBA 3, HBD 2, PSA 64.01, QED 0.91
Compound (SMILES): O=C(N1CCC(O)CC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: NHQRIFAVIPFQMU-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.89, HBA 2, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): O=C(NC1CCC(O)CC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: KTHQHFARVNXTDO-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.42, ALogP 4.32, HBA 2, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): NC1CCC(NC(=O)N2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: WPFQVESEQAUSEG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 4.29, HBA 2, HBD 2, PSA 58.36, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)N1c2ccccc2C=Cc2ccccc21
InChIKey: HGUPDHWNRPHRBN-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 5.54, HBA 1, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(Nc1ccncc1)N1c2ccccc2C=Cc2ccccc21
InChIKey: QLVXAFDWPXCTOS-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.36, ALogP 4.94, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): CC(C)N(C(=O)N1c2ccccc2C=Cc2ccccc21)C(C)C
InChIKey: DZYRUGGUQGFZDF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 95200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CC(C)N(C(=O)c1cccc2c1Nc1ccccc1C=C2)C(C)C
InChIKey: SBIHJHKRTVMJKT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 320.44, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CCN(CC)C(=O)N1c2ccccc2C=Cc2cccc(C(=O)N(C(C)C)C(C)C)c21
InChIKey: CKEPYNPAORGEHA-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 419.57, ALogP 6.03, HBA 2, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)N(C(N)=O)c1ccccc1C=C2
InChIKey: BRLCNWLPMMQEAI-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.7, HBA 1, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2ccc(F)cc21
InChIKey: LNUUYNYTWVSUNM-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.26, ALogP 3.53, HBA 1, HBD 1, PSA 46.33, QED 0.77
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2ccc(C(F)(F)F)cc21
InChIKey: BVIBFXGQHJRXEL-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 304.27, ALogP 4.41, HBA 1, HBD 1, PSA 46.33, QED 0.77
Compound (SMILES): COc1ccc2c(c1)N(C(N)=O)c1ccccc1C=C2
InChIKey: HXPIRBISBSOTPJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.4, HBA 2, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2c1ccc1ccccc21
InChIKey: HNOWBOJYKLWIJN-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 286.33, ALogP 4.54, HBA 1, HBD 1, PSA 46.33, QED 0.65
Compound (SMILES): CN(C)c1ccc2c(c1)N(C(N)=O)c1ccccc1C=C2
InChIKey: KKBUUGYXOMXBPI-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.34, ALogP 3.45, HBA 2, HBD 1, PSA 49.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)N1c2ccccc2C=Cc2ccncc21
InChIKey: VYDQGIQMFICFAX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 4.17, HBA 2, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2ccc(O)cc21
InChIKey: QQCFBZCATDIWTH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 252.27, ALogP 3.09, HBA 2, HBD 2, PSA 66.56, QED 0.76
Compound (SMILES): CC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: OSQPHLCMJMVXLB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.29, ALogP 3.86, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(c1ccccc1)N1c2ccccc2C=Cc2ccccc21
InChIKey: ANHDOYXQBIZDSB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 297.36, ALogP 5.15, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): C1=Cc2ccccc2N(Cc2ccccc2)c2ccccc21
InChIKey: AAWRJHGZUXIYDA-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 5.51, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CC(C)COC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: KFEUUDIODWUIRG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 5.1, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(OCc1ccccc1)N1c2ccccc2C=Cc2ccccc21
InChIKey: GDPCONKCMTWAEN-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 327.38, ALogP 5.65, HBA 2, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=C(NCc1ccccc1)N1c2ccccc2C=Cc2ccccc21
InChIKey: IEVOWGKQHLFEHH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.4, ALogP 5.22, HBA 1, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(N1CCOCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: IKGKISMYZNTZPV-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 3.76, HBA 2, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(C)NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: MTUJKQZUNMFTMO-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 278.36, ALogP 4.43, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)N2c3ccccc3C=Cc3ccccc32)cc1
InChIKey: ZFQCEMBADSQEEZ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 370.45, ALogP 5.27, HBA 2, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: CZHXKNIJJPRSMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 454.5, ALogP 4.79, HBA 4, HBD 2, PSA 74.69, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC3CC(C4)C5O)cc2)cc1
InChIKey: PUVKAMKYLCUHTH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 416.53, ALogP 3.78, HBA 5, HBD 2, PSA 83.92, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC3CC(C4)C5O)cc2)cc1
InChIKey: RFNSODDXXMZWLZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 3399 nM (pChEMBL 5.46999979019165)
Descriptors: MW 464.59, ALogP 3.18, HBA 6, HBD 2, PSA 108.83, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC3CC(C4)C5O)cc2)cc1
InChIKey: QDHGMTPFZHBZBU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 411.51, ALogP 3.65, HBA 5, HBD 2, PSA 98.48, QED 0.68
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccncc2)cc1
InChIKey: MINUVEQXKCWWNS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.49, ALogP 3.17, HBA 5, HBD 2, PSA 87.58, QED 0.72
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2cccnc2)cc1
InChIKey: BPRCZLSRKYOUKI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 1114 nM (pChEMBL 5.949999809265137)
Descriptors: MW 387.49, ALogP 3.17, HBA 5, HBD 2, PSA 87.58, QED 0.72
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccccc2)nc1
InChIKey: BSLLQTQSGFPWIJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 3888 nM (pChEMBL 5.409999847412109)
Descriptors: MW 387.49, ALogP 3.17, HBA 5, HBD 2, PSA 87.58, QED 0.72
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: VNHSUICDFSZGBI-BHALRHKNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): Fc1ccc(C2(Cc3nnn[nH]3)C3CC4CC(C3)CC2C4)cc1
InChIKey: YNODJRWOUJABGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 312.39, ALogP 3.28, HBA 3, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): c1ccc(C2(Cc3nnn[nH]3)C3CC4CC(C3)CC2C4)cc1
InChIKey: HMPHJUPSRMYZBA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 294.4, ALogP 3.14, HBA 3, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): Clc1cccc(CC2(Cc3nnn[nH]3)C3CC4CC(C3)CC2C4)c1
InChIKey: OIINAVVSTZVZJY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.87, ALogP 4.08, HBA 3, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): c1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIKey: LRYNXQMWCWCCSO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.5, ALogP 4.8, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): OC12CC3CC(C1)C(Cc1nnn[nH]1)(c1ccc(-c4ccccc4)cc1)C(C3)C2
InChIKey: PVLOXEIPQWVTEY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 386.5, ALogP 3.92, HBA 4, HBD 2, PSA 74.69, QED 0.71
Compound (SMILES): COC12CC3CC(C1)C(Cc1nnn[nH]1)(c1ccc(-c4ccccc4)cc1)C(C3)C2
InChIKey: XKMLIUUJBQQYML-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.53, ALogP 4.57, HBA 4, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): OC12CC3CC(O)(CC(C1)C3(Cc1nnn[nH]1)c1ccc(-c3ccccc3)cc1)C2
InChIKey: ZOKXGCWJOPCNLR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.03, HBA 5, HBD 3, PSA 94.92, QED 0.62
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1ccccc1)Cc1nnn[nH]1
InChIKey: OAENBRCDIOURBG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 324.43, ALogP 2.4, HBA 4, HBD 2, PSA 74.69, QED 0.91
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1ccc(-c2ccccc2)cc1)Cc1nnn[nH]1
InChIKey: AUSNZWCYYGAPIV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 2871 nM (pChEMBL 5.539999961853027)
Descriptors: MW 400.53, ALogP 4.07, HBA 4, HBD 2, PSA 74.69, QED 0.68
Compound (SMILES): COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: FLMVDWVXPOTTFQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by LC-MS analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 415.25, ALogP 4.15, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: GHBIDKBUABPVHK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.26, ALogP 4.31, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): O=C(CC(CC(=O)Nc1ccc(Br)cc1)c1ccc(Cl)cc1Cl)NO
InChIKey: TYGGYLVGODBCDX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 446.13, ALogP 4.76, HBA 3, HBD 3, PSA 78.43, QED 0.44
Compound (SMILES): O=C(CC(CC(=O)NCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl)NO
InChIKey: SPSYWNVTJGLFFL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 413.28, ALogP 3.86, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)cc1
InChIKey: WJDVTQWNLGJBGC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 425.31, ALogP 3.73, HBA 4, HBD 3, PSA 87.66, QED 0.42
Compound (SMILES): O=C(CC(CC(=O)NCCC1CC1)c1ccc(Cl)cc1Cl)NO
InChIKey: PFFDIINMYAWYLZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 359.25, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): O=C(CC(CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl)NO
InChIKey: XQHQHZCIBXCRJA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by LC-MS analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.28, ALogP 4.76, HBA 3, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): O=C(CC(CCOCc1ccccc1)c1ccc(Cl)cc1Cl)NO
InChIKey: LHYXNTLPIFBAOC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 368.26, ALogP 4.58, HBA 3, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): C=CCOCCC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: REMSJTWHMOPKQN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 318.2, ALogP 3.57, HBA 3, HBD 2, PSA 58.56, QED 0.33
Compound (SMILES): O=C(CC(CCOCC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(Cl)cc1Cl)NO
InChIKey: DMSMJTNYHIYCGX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 505.28, ALogP 6.11, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(Oc2ccccc2)cc1
InChIKey: RFBRZYADYUWOPB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.5, ALogP 3.9, HBA 5, HBD 2, PSA 83.92, QED 0.68
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: VNHSUICDFSZGBI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2cccc(F)c2)cc1
InChIKey: CASFYCGISPBAEB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccccc2F)cc1
InChIKey: OBQOXFSFXDYXRQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC3CC(C4)C5O)cc2)cc1
InChIKey: HHAOIVOAQIVISD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.53, ALogP 4.08, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HWVJXOOGAGEUPI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 454.5, ALogP 4.79, HBA 4, HBD 2, PSA 74.69, QED 0.59
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)c3c(c4c2OC(C(C)(C)O)C4)OC(C)(C)C=C3)cc1
InChIKey: ICFJHRYTUSANOL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 438.52, ALogP 4.47, HBA 6, HBD 2, PSA 85.22, QED 0.65
Compound (SMILES): COc1ccc(CCC(=O)c2ccc3c(c2O)CC(O)C(C)(C)O3)cc1
InChIKey: SXUATLUQEIRYSG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 356.42, ALogP 3.29, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)c(CC=C(C)C)c3c(c2O)CC(O)C(C)(C)O3)cc1
InChIKey: LZXJHEPXISBUNX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.54, ALogP 4.51, HBA 6, HBD 3, PSA 96.22, QED 0.43
Compound (SMILES): O=C(NO)[C@H](CO)O[C@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: PLLPDUZTERUWMZ-PKTZIBPZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate incubated for 30 mins prior to enzyme addition by fluorescence assay
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 440.5, ALogP 0.83, HBA 7, HBD 4, PSA 111.49, QED 0.27
Compound (SMILES): O=C(COCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO
InChIKey: QFKDCGAKZLTRIH-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate incubated for 30 mins prior to enzyme addition by fluorescence assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 380.44, ALogP 1.94, HBA 5, HBD 2, PSA 71.03, QED 0.46
Compound (SMILES): O=C(CO[C@H](CO)c1ccc(C#Cc2ccccc2)cc1)NO
InChIKey: TUDHZAYBRVJBOP-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate incubated for 30 mins prior to enzyme addition by fluorescence assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 311.34, ALogP 1.64, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): O=C(CO[C@@H](CO)c1ccc(C#Cc2ccccc2)cc1)NO
InChIKey: TUDHZAYBRVJBOP-KRWDZBQOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate incubated for 30 mins prior to enzyme addition by fluorescence assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 311.34, ALogP 1.64, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): O=C(CO[C@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO
InChIKey: MLLATUOIXNODML-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate incubated for 30 mins prior to enzyme addition by fluorescence assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.47, ALogP 1.47, HBA 6, HBD 3, PSA 91.26, QED 0.36
Compound (SMILES): O=C(CO[C@@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO
InChIKey: MLLATUOIXNODML-QFIPXVFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-[(R)-3-hydroxymyristoyl]-N-acetylglucosamine as substrate incubated for 30 mins prior to enzyme addition by fluorescence assay
Measurement: Ki = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 410.47, ALogP 1.47, HBA 6, HBD 3, PSA 91.26, QED 0.36
Compound (SMILES): CC(=O)NCCc1c(-c2cccc(O)c2)oc2ccc3c(c12)CCCO3
InChIKey: TWVZCZJRRSBSIR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to MT1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 351.4, ALogP 3.81, HBA 4, HBD 2, PSA 71.7, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)O
InChIKey: COYHTDKFJAHHKD-OEZRQYMASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 99.3 nM (pChEMBL 7)
Descriptors: MW 2049.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)[C@@H](C)O
InChIKey: QUUQNEVFWRBORU-QOKQGHRYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1780.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: SUCPVKDAJVPVIR-HIDBJYRYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1656.91
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1-c1cc2ccccc2[nH]1
InChIKey: YAQQFZJUENSVRR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.37, ALogP 5.77, HBA 3, HBD 3, PSA 79.04, QED 0.4
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1-c1cc2ccccc2[nH]1
InChIKey: VBDKDMMEVSHZJM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 411.38, ALogP 6.38, HBA 2, HBD 3, PSA 66.15, QED 0.36
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: GYKCLACFAZJLOM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 441.45, ALogP 6.66, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC1(C)CN(c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: ZAPYCZXUTQRITJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 442.44, ALogP 6.05, HBA 4, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): CC1(C)CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: WJDPSXIDDMFMPB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.48, ALogP 7.05, HBA 3, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): CC1(C)CCN(c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIKey: WFBIIKCFAHENBM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.47, ALogP 6.44, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CCCCc2ccccc21
InChIKey: QFFJSBMLUIUWDZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 441.45, ALogP 6.7, HBA 3, HBD 2, PSA 53.6, QED 0.47
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CCCc2ccccc21
InChIKey: BLHBKMAJQLLUEL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.43, ALogP 6.31, HBA 3, HBD 2, PSA 53.6, QED 0.51