lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(Nc3cccc(Cl)c3Cl)cc21
InChIKey: PDFREMUTAXNRJN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 205.8 nM (pChEMBL 6.690000057220459)
Descriptors: MW 337.21, ALogP 5.53, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): CN1C(=O)OC(C)(C)c2cc(Nc3cccc(Cl)c3Cl)ccc21
InChIKey: ZQZNDFUDOUHMRP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 351.23, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CN1C(=O)OC(C)(C)c2cc(Nc3ccc(Br)cc3)ccc21
InChIKey: PVFYZNUIVXQJMV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 361.24, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCN1C(=O)OC(C)(C)c2cc(Nc3ccc(Br)cc3)ccc21
InChIKey: OPRMPAABGXBHTG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.27, ALogP 5.4, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(C)N1C(=O)OC(C)(C)c2cc(Nc3ccc(Br)cc3)ccc21
InChIKey: KDFQMXOKQLFCLM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.29, ALogP 5.79, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC1(C)OC(=O)N(c2ccccc2)c2ccc(Nc3ccc(Br)cc3)cc21
InChIKey: ZHOPKGLQQWWTNM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.31, ALogP 6.72, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CC1(C)OC(=O)N(Cc2ccccc2)c2ccc(Nc3ccc(Br)cc3)cc21
InChIKey: HINGRVCUXDDBIX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.34, ALogP 6.58, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): CCC1(CC)OC(=O)N(C)c2ccc(Nc3ccc(F)c(F)c3)cc21
InChIKey: CNJCRJFXKFCKJI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 346.38, ALogP 5.31, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CN1C(=S)OC(C)(C)c2cc(Nc3ccc(Br)cc3)ccc21
InChIKey: HHPIRXFAAXTRNY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.31, ALogP 5.18, HBA 3, HBD 1, PSA 24.5, QED 0.73
Compound (SMILES): CCC1(CC)OC(=S)N(C)c2ccc(Nc3ccc(F)c(F)c3)cc21
InChIKey: BSYSVALDFDQAGE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 362.44, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.73
Compound (SMILES): CN1C(=O)OC(C)(C)c2cc(Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: SGSIACSKFVPXQO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.23, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CCCCCCCCc1ccc([C@H]2C[C@H](COP(=O)(O)O)N[C@@H]2CO)cc1
InChIKey: DKHSWCUVNLYVPR-VAMGGRTRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@H]2C[C@H](CO)N[C@@H]2COP(=O)(O)O)cc1
InChIKey: DXYHOMLATOQDGJ-VAMGGRTRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human recombinant S1P1 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@@H]2C[C@@H](COP(=O)(O)O)N[C@H]2CO)cc1
InChIKey: DKHSWCUVNLYVPR-UFYCRDLUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human recombinant S1P1 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@@H]2C[C@@H](CO)N[C@H]2COP(=O)(O)O)cc1
InChIKey: DXYHOMLATOQDGJ-UFYCRDLUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human recombinant S1P1 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCC1(CC)OC(=O)N(C)c2ccc(Nc3cccc(Cl)c3Cl)cc21
InChIKey: OZGWFKQPBWHVEN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.29, ALogP 6.34, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCC1(CC)OC(=O)N(C)c2ccc(Nc3ccc(Cl)c(Cl)c3)cc21
InChIKey: SMIMEYCDQYDTEM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 379.29, ALogP 6.34, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCC1(CC)OC(=O)N(C)c2ccc(Nc3cccc(Cl)c3)cc21
InChIKey: RYPDLXBZMMQJEZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 344.84, ALogP 5.69, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CCC1(c2cccs2)OC(=O)N(C)c2ccc(Nc3cccc(Cl)c3)cc21
InChIKey: MXOQZKMGLKSADK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 398.92, ALogP 6.39, HBA 4, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CCC1(c2ccccc2)OC(=O)N(C)c2ccc(Nc3cccc(Cl)c3)cc21
InChIKey: DHJCENVWNNUPCR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 392.89, ALogP 6.32, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CCC1(c2ccc(Cl)cc2)OC(=O)N(C)c2ccc(Nc3cccc(Cl)c3)cc21
InChIKey: SXDFJMZSGOYUHH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.33, ALogP 6.98, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CN1C(=O)OC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2cc(Nc3cccc(Cl)c3)ccc21
InChIKey: DPABUIRNVQEIGL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.82, ALogP 8.27, HBA 3, HBD 1, PSA 41.57, QED 0.3
Compound (SMILES): CCC1(CC)OC(=O)N(C)c2ccc(Nc3ccc(F)c(Cl)c3)cc21
InChIKey: QIELGRBRJQENGT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.83, ALogP 5.82, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCC1(CC)OC(=O)N(C)c2ccc(Nc3ccc(C#N)c(F)c3)cc21
InChIKey: ZPSAYSOIUOZMIM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 353.4, ALogP 5.04, HBA 4, HBD 1, PSA 65.36, QED 0.84
Compound (SMILES): CCC1(CC)OC(=O)N(C)c2ccc(Nc3ccc(F)c(C#N)c3)cc21
InChIKey: GUAUGWVAZGIIGV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 353.4, ALogP 5.04, HBA 4, HBD 1, PSA 65.36, QED 0.84
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCc3ccc(F)c(F)c3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: NGMQRZIFCCYTRG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 600.71, ALogP 6.13, HBA 6, HBD 3, PSA 89.6, QED 0.18
Compound (SMILES): COc1cc(CNc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc(OC)c1
InChIKey: UMVPOIZDIWBNHW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 624.79, ALogP 5.87, HBA 8, HBD 3, PSA 108.06, QED 0.16
Compound (SMILES): Cc1cccc(CNc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)c1
InChIKey: GEXLSMWQIPHMJU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 578.76, ALogP 6.16, HBA 6, HBD 3, PSA 89.6, QED 0.18
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCc3cc(F)cc(C(F)(F)F)c3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: UYTKVSAJFVLONJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 650.72, ALogP 7.01, HBA 6, HBD 3, PSA 89.6, QED 0.12
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(NCc3ccc(F)c(F)c3)c3ccc(NC(=O)CCN4CCCCC4)cc3nc2c1
InChIKey: MZELJHIWLXJCCZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 628.77, ALogP 6.91, HBA 6, HBD 3, PSA 89.6, QED 0.16
Compound (SMILES): COc1cc(CNc2c3ccc(NC(=O)CCN4CCCCC4)cc3nc3cc(NC(=O)CCN4CCCCC4)ccc23)cc(OC)c1
InChIKey: TXLAEUZIQZZVCN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 652.84, ALogP 6.65, HBA 8, HBD 3, PSA 108.06, QED 0.14
Compound (SMILES): Cc1cccc(CNc2c3ccc(NC(=O)CCN4CCCCC4)cc3nc3cc(NC(=O)CCN4CCCCC4)ccc23)c1
InChIKey: PEDZNNNSLZTSSI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 606.82, ALogP 6.94, HBA 6, HBD 3, PSA 89.6, QED 0.16
Compound (SMILES): Cc1cccc(CNc2c3ccc(NC(=O)CCN4CCC(C)CC4)cc3nc3cc(NC(=O)CCN4CCC(C)CC4)ccc23)c1
InChIKey: URTXCSNQUDVYOC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 634.87, ALogP 7.43, HBA 6, HBD 3, PSA 89.6, QED 0.15
Compound (SMILES): CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCCC4)cc3nc3cc(NC(=O)CCN4CCCCC4)ccc23)cc1
InChIKey: KDARGJAOMHYKPC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase by TRAP assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 621.83, ALogP 6.83, HBA 7, HBD 3, PSA 92.84, QED 0.16
Compound (SMILES): CCC1(CC)OC(=O)N(C)c2ccc(Nc3cc(F)cc([N+](=O)[O-])c3)cc21
InChIKey: UZXKDVGZVWWMGK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 373.38, ALogP 5.08, HBA 5, HBD 1, PSA 84.71, QED 0.58
Compound (SMILES): CCC1(CC)OC(=O)N(C)c2ccc(Nc3cc(Cl)cc(Cl)c3)cc21
InChIKey: UFKZXEDTDDSQMC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 379.29, ALogP 6.34, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCC1(CC)OC(=O)N(C)c2ccc(Nc3cc(F)cc(C#N)c3)cc21
InChIKey: QXKFAMHTDWOYCA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 353.4, ALogP 5.04, HBA 4, HBD 1, PSA 65.36, QED 0.84
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1
InChIKey: NBHPRWLFLUBAIE-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  280 nM (pChEMBL 6.552999973297119)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: DVRGLLCBTUAOBC-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.44, ALogP 2.95, HBA 5, HBD 2, PSA 70.39, QED 0.71
Compound (SMILES): O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccccc1
InChIKey: QZYUXANSFKXUJG-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.45, ALogP 2.81, HBA 5, HBD 2, PSA 70.39, QED 0.73
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccsc1
InChIKey: VDWLDXRYAOLMPJ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.48, ALogP 2.46, HBA 5, HBD 2, PSA 70.13, QED 0.72
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cnc2ccccc2c1
InChIKey: QYXQSMNQBJSTTJ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  42 nM (pChEMBL 7.376999855041504)
Descriptors: MW 415.5, ALogP 2.94, HBA 5, HBD 2, PSA 83.02, QED 0.53
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2ccccc2[nH]1
InChIKey: UTKDFELPCDMAME-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.49, ALogP 2.88, HBA 4, HBD 3, PSA 85.92, QED 0.48
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: LHABRXRGDLASIH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 421.48, ALogP 3.02, HBA 4, HBD 3, PSA 85.92, QED 0.46
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2ccccc2s1
InChIKey: NHABJQWMJCBJAR-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.54, ALogP 3.61, HBA 5, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIKey: NIXKHMFOWNKKTK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 362.33, ALogP 4.94, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: XDEQHYWMTHWMQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 306.28, ALogP 3.85, HBA 5, HBD 1, PSA 89.36, QED 0.62
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: LFWGZXMTCUOPFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.36, ALogP 4.66, HBA 3, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(C)cc2)cc1
InChIKey: BPQHAKKJCUVPDN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.41, ALogP 5.28, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cc2onc(-c3ccccc3)c12
InChIKey: XDWKYQRZDNGJNB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 288.31, ALogP 3.85, HBA 3, HBD 1, PSA 58.89, QED 0.61
Compound (SMILES): O=C(OCC1CCCC(c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): COc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: QCKTZIBCJPYKHO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 332.36, ALogP 3.87, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): COc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)c(OC)c1
InChIKey: RIBDJXAYIQCEGU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 362.39, ALogP 3.88, HBA 6, HBD 0, PSA 66.49, QED 0.55
Compound (SMILES): CN1CN(C)C2(CCN(C(=O)OCC3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O
InChIKey: HZAVUUXVJPCTKH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 611.11, ALogP 4.24, HBA 6, HBD 0, PSA 90.47, QED 0.5
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cc2onc(-c3ccccc3)c2c1=O
InChIKey: OVMZTCWKQUHSEH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 346.34, ALogP 3.59, HBA 6, HBD 0, PSA 66.49, QED 0.55
Compound (SMILES): Cn1c(-c2ccc(COCCO)cc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: PPUUWHCQKUSMQV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 376.41, ALogP 3.37, HBA 6, HBD 1, PSA 77.49, QED 0.52
Compound (SMILES): c1ccc(-c2oc3ncnc(NC[C@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNFHHOXCDUAYSR-GOSISDBHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.44, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNFHHOXCDUAYSR-SFHVURJKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by cellular mechanistic assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 371.44, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): COCCOCc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: YCAACZFPADQMAR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 390.44, ALogP 4.02, HBA 6, HBD 0, PSA 66.49, QED 0.45
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1
InChIKey: PTILEOLOGGMFCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.5, ALogP 3.87, HBA 6, HBD 2, PSA 66.22, QED 0.51
Compound (SMILES): O=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: ZIKGOADCTDQKTA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCNCC1
InChIKey: UTGTYKXGHNMKEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 513.99, ALogP 3.94, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CC(C)OCCOCc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: INNSKMOFJCYCHL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 = 113.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 418.49, ALogP 4.8, HBA 6, HBD 0, PSA 66.49, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNSZHQUDPHATEN-QFIPXVFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.56, ALogP 5.09, HBA 7, HBD 1, PSA 72.65, QED 0.37
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NC[C@@H]4CCCO4)c23)cc1
InChIKey: YSWLNXFQMMFDFG-DEOSSOPVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.6, ALogP 5.62, HBA 7, HBD 1, PSA 72.65, QED 0.33
Compound (SMILES): C[C@H]1CN(CC2CC2)CCN1C(=O)OCC1CCCC(c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CKYOUSJBAOMLEO-ZKOIANSBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 582.11, ALogP 5.46, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): Cn1c(-c2ccc(Oc3ccccc3)cc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: KQVFNVQDUTYNCI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.43, ALogP 5.65, HBA 5, HBD 0, PSA 57.26, QED 0.4
Compound (SMILES): COc1cc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)ccc1OCCN1CCCCC1
InChIKey: IOSKHROQBBQEOB-DEOSSOPVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 528.65, ALogP 6.02, HBA 8, HBD 1, PSA 81.88, QED 0.27
Compound (SMILES): CN1CCN(Cc2ccc(-c3oc4ncnc(NC[C@@H]5CCCO5)c4c3-c3ccccc3)cc2)CC1
InChIKey: IYUXAJHPXXWFQO-DEOSSOPVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.62, ALogP 4.9, HBA 7, HBD 1, PSA 66.66, QED 0.4
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: RISLSFBBDMOBFM-PXJZQJOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 152.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 659.16, ALogP 5.47, HBA 6, HBD 1, PSA 99.26, QED 0.38
Compound (SMILES): CCN1CCN(C(=O)c2ccc(-c3oc4ncnc(NC[C@@H]5CCCO5)c4c3-c3ccccc3)cc2)CC1
InChIKey: FACSDOITOHWERB-DEOSSOPVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.63, ALogP 4.93, HBA 7, HBD 1, PSA 83.73, QED 0.38
Compound (SMILES): CN(C)Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: NOHFHPIPRSKJQF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 359.43, ALogP 3.92, HBA 5, HBD 0, PSA 51.27, QED 0.55
Compound (SMILES): c1ccc(-c2c(-c3ccc(N4CCOCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIKey: YHTSUIXFAAQWLU-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.6, ALogP 3.71, HBA 8, HBD 2, PSA 78.69, QED 0.41
Compound (SMILES): CN(c1ccccc1)C1CCN(C(=O)OCC2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: QWKKERFWCBQVNC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 618.15, ALogP 6.64, HBA 5, HBD 0, PSA 70.16, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4onc(-c5ccccc5)c4c(=O)n3C)cc2)CC1
InChIKey: DGAIEYJJQNSIGM-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.51, ALogP 3.61, HBA 6, HBD 0, PSA 54.51, QED 0.51
Compound (SMILES): CN1CCOc2cc(-c3oc4ncnc(NCCN5CCNCC5)c4c3-c3ccccc3)ccc21
InChIKey: SWTRMCZKDHCOOZ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 470.58, ALogP 3.7, HBA 8, HBD 2, PSA 78.69, QED 0.44
Compound (SMILES): c1ccc(-c2c(-c3ccc(CN4CCOCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIKey: YKMSWECJITXGJA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 498.63, ALogP 3.71, HBA 8, HBD 2, PSA 78.69, QED 0.38
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: ULTXWBYNFDFCHD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): Cn1c(-c2ccncc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: LJFFXXBCMTXSHN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 = 129.9 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.32, ALogP 3.26, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1)N1CCCCC1
InChIKey: SXBGVYYYZFBEKG-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 510.64, ALogP 4.5, HBA 7, HBD 2, PSA 86.53, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1
InChIKey: HMYOERVFCVBIDK-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 486.62, ALogP 3.81, HBA 8, HBD 2, PSA 78.69, QED 0.35
Compound (SMILES): Cc1cc2onc(-c3ccccc3)c2c(=O)n1C
InChIKey: BTYZVJMWTDCGTR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1 expressed in MN9D cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 240.26, ALogP 2.5, HBA 4, HBD 0, PSA 48.03, QED 0.66
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIKey: DMZTWOCJNVKCBW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 512.66, ALogP 4.35, HBA 8, HBD 2, PSA 78.69, QED 0.32
Compound (SMILES): CN1CN(C)C2(CCN(C(=O)OC3(C4CCCC(c5cc(F)cc(F)c5)N4S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)C1=O
InChIKey: BIIRTFGVDKBXGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 637.15, ALogP 4.77, HBA 6, HBD 0, PSA 90.47, QED 0.47
Compound (SMILES): COc1cc(-c2oc3ncnc(NCCN4CCNCC4)c3c2-c2ccccc2)ccc1OCCN1CCCCC1
InChIKey: PQXQJSMNKNNINY-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 556.71, ALogP 4.75, HBA 9, HBD 2, PSA 87.92, QED 0.27
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(C2CCCCC2)CC1
InChIKey: OQRTUCNCZGBLPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 622.18, ALogP 6.52, HBA 5, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCC4CCNCC4)c23)cc1
InChIKey: PNGBKTYRDRRBHW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 511.67, ALogP 5.83, HBA 7, HBD 2, PSA 75.45, QED 0.28
Compound (SMILES): c1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCCC5)cc4)c(-c4ccccc4)c23)cc1
InChIKey: CYXPHNZJEDAZDD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.63, ALogP 6.69, HBA 6, HBD 1, PSA 63.42, QED 0.23
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: LOQBCMGMKAMTGR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): CC(C)(C)Nc1ncnc2oc(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)c12
InChIKey: GZBRMTRCRSMBNA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 456.59, ALogP 6.24, HBA 6, HBD 1, PSA 63.42, QED 0.36
Compound (SMILES): CC(C)Nc1ncnc2oc(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)c12
InChIKey: SSVDSZIWJBBCNN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of Ack1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 442.56, ALogP 5.85, HBA 6, HBD 1, PSA 63.42, QED 0.37
Compound (SMILES): C[C@H]1CN(CC2CC2)CCN1C(=O)OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZIDJCKAKCGREPA-FMJDMSIASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 608.15, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.39
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: VOQKFRKBIAKGJR-XZWHSSHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 685.19, ALogP 6, HBA 6, HBD 1, PSA 99.26, QED 0.34
Compound (SMILES): CN(c1ccccc1)C1CCN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: RTDAILOKMDUKFG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 626.19, ALogP 7.03, HBA 5, HBD 0, PSA 70.16, QED 0.28
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(O)(C2CC2)CC1
InChIKey: CCEXTQUWIPKZIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 577.12, ALogP 5.67, HBA 5, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): CCCC1(O)CCN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: APDXGFXHWZTIAN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 579.13, ALogP 6.06, HBA 5, HBD 1, PSA 87.15, QED 0.43
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCC(F)(F)CC2)CC1
InChIKey: HSJXMFJMCVMAKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 640.17, ALogP 6.63, HBA 5, HBD 0, PSA 70.16, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CCCCC1)C2
InChIKey: GAQORKDLFMWTDF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 630.23, ALogP 6.91, HBA 5, HBD 0, PSA 70.16, QED 0.35
Compound (SMILES): CCC(CO)NC1CC2CCC(C1)N2C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XEAMFNQXXHLSLU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 634.21, ALogP 5.79, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CC[C@@H](O)C1)C2
InChIKey: AWDGOLBDZGNTFZ-PIXCRGMLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 632.2, ALogP 5.49, HBA 6, HBD 1, PSA 90.39, QED 0.45
Compound (SMILES): CC1CN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC(C)N1
InChIKey: UTHMUINLECVICV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 550.1, ALogP 5.12, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: IRYDPZOKPJBEFP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 566.1, ALogP 4.04, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): C[C@H]1CN(CCO)CCN1C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MFDZSGSRFDWNEW-WOEOTAOXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 580.12, ALogP 4.43, HBA 6, HBD 1, PSA 90.39, QED 0.52
Compound (SMILES): C[C@H]1CN(C(C)(CO)CO)CCN1C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: RMMNMQOLNRMZRW-HTFLBPPUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 624.18, ALogP 4.18, HBA 7, HBD 2, PSA 110.62, QED 0.45
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: HFCBNESMBVZUHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 622.18, ALogP 6.52, HBA 5, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): C[C@H]1CNCCN1C(=O)OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MZLHBHJWAVLXBF-XWFFHEKESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 554.06, ALogP 4.87, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CC(C)N1CCN(C(=O)OC2(C3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QRUVSTZLYGAOFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 582.11, ALogP 5.6, HBA 5, HBD 0, PSA 70.16, QED 0.44
Compound (SMILES): CCN1CCN(C(=O)OC2(C3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: BPHSGFNDDBHOCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 568.09, ALogP 5.21, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: KKKLWLSGVSXCDO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 584.09, ALogP 4.18, HBA 6, HBD 1, PSA 90.39, QED 0.53
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: SMFQFPRZNCDEKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 623.71, ALogP 6.15, HBA 5, HBD 0, PSA 70.16, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1)N1CCN(CCO)CC1
InChIKey: ZVJWWQYNYFOGEZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 585.62, ALogP 3.81, HBA 6, HBD 1, PSA 90.39, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZPAUJHVQYHXFCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.01, ALogP 4.82, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): O=C(NCCO)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XJLKKOARNFMGDX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 4488 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.91, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IRVIFZNFLNBCIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 2959 nM (pChEMBL 5.53000020980835)
Descriptors: MW 515.98, ALogP 4.68, HBA 6, HBD 1, PSA 118.85, QED 0.36
Compound (SMILES): O=C(NCCCN1CCCC1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XMVXRDVOJDNQTO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.04, ALogP 4.06, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CCN(CCCN1CCCC1)C(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HPOLURHHABJCJE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 520.1, ALogP 4.79, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): CN1CCCC1CCNC(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LCGHSPJRPTUKNI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.04, ALogP 4.06, HBA 5, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): CCN(CCC1CCCN1C)C(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AHSDNIAHOYAMKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.1, ALogP 4.79, HBA 5, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): O=C(NCc1ccncc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LZALKIBDKKXPNW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 471.97, ALogP 4.17, HBA 5, HBD 1, PSA 88.6, QED 0.58