lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Br)cc1
InChIKey: DIXLGMOZFUYROY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 423.36, ALogP 4.43, HBA 5, HBD 0, PSA 51.96, QED 0.58
Compound (SMILES): C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: LTTQKYMNTNISSZ-KESSSICBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.52, ALogP 5.61, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Br)cc1
InChIKey: AQIJDUMIYPEJNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.38, ALogP 4.82, HBA 5, HBD 0, PSA 51.96, QED 0.54
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: XRYVAQQLDYTHCL-CMJOXMDJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS1 cells assessed as [14C]methyl-alpha-D-glucopyranoside uptake
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 424.49, ALogP 5.31, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2O)c1O
InChIKey: PIAPWPAWQGDOMN-SXAWMYDMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.52, ALogP 5.5, HBA 6, HBD 4, PSA 107.22, QED 0.23
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cnc2SC)cc1
InChIKey: GBLWMSNMHTVBKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.49, ALogP 3.67, HBA 6, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(OC)cc1
InChIKey: XHYCEUMODUIXQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 388.51, ALogP 4.06, HBA 6, HBD 0, PSA 61.19, QED 0.6
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IOUVKUPGCMBWBT-QNDFHXLGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS1 cells assessed as [14C]methyl-alpha-D-glucopyranoside uptake
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.41, ALogP -0.2, HBA 10, HBD 7, PSA 177.14, QED 0.29
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccccc2)n1
InChIKey: ZVXHXOUWEKSRTE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.4, ALogP 3.9, HBA 6, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CCc1ccc(O)c(/N=C/c2cccc(C)c2O)c1
InChIKey: CCXFQMZSQXHYKQ-LICLKQGHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.32, ALogP 3.72, HBA 3, HBD 2, PSA 52.82, QED 0.82
Compound (SMILES): CCNC(=O)c1c(N)sc2c1CCCCC2
InChIKey: OAPRCRIUXLGPCE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.36, ALogP 2.35, HBA 3, HBD 2, PSA 55.12, QED 0.78
Compound (SMILES): Cc1ccc(Nc2cc(C)c(O)c(C)c2)cc1
InChIKey: GLJKSGRGQVRXNX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 227.31, ALogP 4.06, HBA 2, HBD 2, PSA 32.26, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(O)ccc1O
InChIKey: BGNXCDMCOKJUMV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc4ccccc4)C(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: WYBGJFMKGROIBY-PMACEKPBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 603.6, ALogP 0.1, HBA 11, HBD 8, PSA 254.41, QED 0.07
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)NO)C(=O)O)cc1
InChIKey: YUQBNZUBNMWBAQ-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR using dihydrofolic acid substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.46, ALogP -0.31, HBA 11, HBD 6, PSA 222.57, QED 0.18
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc2ccccc2)C(=O)NO)C(=O)O)cc1
InChIKey: QHQOEZXEZMHMER-SFTDATJTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 616.64, ALogP 0.42, HBA 12, HBD 7, PSA 251.67, QED 0.08
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N2CCC[C@H]2C(=O)NO)C(=O)O)cc1
InChIKey: UYVVHTPVCDOQRA-IRXDYDNUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR using dihydrofolic acid substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 566.58, ALogP -0.32, HBA 12, HBD 6, PSA 242.88, QED 0.14
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)C(F)(F)F)cc1
InChIKey: YKHCWWRCGHFHFR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [N-methyl-3H]GW0438X from human PXR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.34, ALogP 4.04, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: DKJFEFWRUFUJLQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [N-methyl-3H]GW0438X from human PXR
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(CC(F)(F)F)C(F)(F)F)cc1
InChIKey: WGEBFTQNSAJNQB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [N-methyl-3H]GW0438X from human PXR
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.36, ALogP 5.15, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CCCC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: REGGUSMKWKQUJO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta by transient transfection assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.42, ALogP 4.99, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(CO)cc1
InChIKey: GNQJQTSRHDQFTL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta by transient transfection assay
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 345.34, ALogP 2.94, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CC(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: WTZWWGVPJSFBKK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta by transient transfection assay
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 359.37, ALogP 3.5, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CC(=O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: SLRAFPZKYWAAMQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta by transient transfection assay
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 357.35, ALogP 3.65, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C2CCCCC2)C(F)(F)F)cc1
InChIKey: GPCPQPXWVJMHEX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta by transient transfection assay
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 495.49, ALogP 5.77, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1
InChIKey: IWYOSSYNDBCVIR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR by transient transfection assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.44, ALogP 5.24, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1
InChIKey: SAKKPZOSAFYJBK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR by transient transfection assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.46, ALogP 5.25, HBA 3, HBD 1, PSA 57.61, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: XUVYNXAYRAIJTP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta by transient transfection assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 581.35, ALogP 6.03, HBA 3, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
InChIKey: RBSBTRALZZSVBA-DIPXFSDISA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochodrial complex 1 isolated from heart submitochondrial particle by NADH oxidase assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 564.89, ALogP 9.12, HBA 5, HBD 2, PSA 75.99, QED 0.08
Compound (SMILES): COc1cccc2[nH]c3ccccc3c(=O)c12
InChIKey: NSKBTSFWBPFPMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 2.69, HBA 2, HBD 1, PSA 42.09, QED 0.65
Compound (SMILES): O=c1c2ccccc2[nH]c2ccc(O)cc12
InChIKey: IQJICBDZRSNSEJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.22, ALogP 2.39, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2
InChIKey: OSFCMRGOZNQUSW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1-mediated [3H]vinblastine transportation in human Caco-2 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 563.65, ALogP 5.56, HBA 6, HBD 2, PSA 92.89, QED 0.24
Compound (SMILES): CCc1c(C(N)C(=O)O)cnn1O
InChIKey: LIZSERNRAMXZGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in CHO cells assessed as effect on intracellular cAMP level
Measurement: EC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): CCCc1c(C(N)C(=O)O)cnn1O
InChIKey: DFMICROCHBNKJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in CHO cells assessed as effect on intracellular cAMP level
Measurement: EC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 199.21, ALogP 0.16, HBA 5, HBD 3, PSA 101.37, QED 0.6
Compound (SMILES): NC(C(=O)O)c1cnn(O)c1CC1CCCCC1
InChIKey: CARPBCWTCPQWEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 receptor expressed in CHO cells assessed as effect on intracellular cAMP level
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 253.3, ALogP 1.33, HBA 5, HBD 3, PSA 101.37, QED 0.7
Compound (SMILES): NC(C(=O)O)c1cnn(O)c1CCCc1ccccc1
InChIKey: UXQBWENHWBZFCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 receptor expressed in CHO cells assessed as effect on intracellular cAMP level
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 275.31, ALogP 1.38, HBA 5, HBD 3, PSA 101.37, QED 0.69
Compound (SMILES): COc1ccccc1CNCCCCCCN1CCC(CCC2CCN(CCCCCCNCc3ccccc3OC)CC2)CC1
InChIKey: JCBGAEQLPPOPDK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE after 20 mins
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 634.99, ALogP 7.91, HBA 6, HBD 2, PSA 49, QED 0.12
Compound (SMILES): COc1ccccc1CNCCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCCNCc3ccccc3OC)CC2)CC1
InChIKey: YGXZRKFALVLGOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AchE after 20 mins
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 662.96, ALogP 6.96, HBA 6, HBD 2, PSA 83.14, QED 0.14
Compound (SMILES): C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)C3[C@H](O)C21.[I-]
InChIKey: PAWMGXIJYPYCIU-WQMPYENHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 459.48, ALogP -0.2, HBA 8, HBD 6, PSA 178.38, QED 0.26
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: OXIWSGTZUCVQPH-XOBNHNQQSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in Sprague-Dawley rat testis microsomes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 454.52, ALogP 4.96, HBA 7, HBD 0, PSA 72.45, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: JKCXONUCRFROOH-BEQMOXJMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.49, ALogP 4.57, HBA 7, HBD 0, PSA 72.45, QED 0.56
Compound (SMILES): O=C(O)c1cc(O)ccc1O
InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): NC(=S)N/N=C/c1ccccc1
InChIKey: UYHCMAZIKNVDSX-UXBLZVDNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 179.25, ALogP 0.85, HBA 2, HBD 2, PSA 50.41, QED 0.4
Compound (SMILES): COc1cccc(/C=N/NC(N)=S)c1
InChIKey: FRKKQKDSWAUADS-IZZDOVSWSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 209.27, ALogP 0.86, HBA 3, HBD 2, PSA 59.64, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(N)=S)cc1
InChIKey: TUNWURMRBJWUFJ-IZZDOVSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 209.27, ALogP 0.86, HBA 3, HBD 2, PSA 59.64, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(N)=S)cc1O
InChIKey: ARINKVDYBABITQ-VZUCSPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 225.27, ALogP 0.57, HBA 4, HBD 3, PSA 79.87, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(N)=S)ccc1O
InChIKey: FJQYXPHDGKUTQE-VZUCSPMQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) by colorimetric assay
Measurement: IC50 = 105.82 nM (pChEMBL 6.96999979019165)
Descriptors: MW 225.27, ALogP 0.57, HBA 4, HBD 3, PSA 79.87, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=N/NC(N)=S)cc1
InChIKey: MUDHKEQEBJQRRG-KPKJPENVSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 222.32, ALogP 0.92, HBA 3, HBD 2, PSA 53.65, QED 0.45
Compound (SMILES): NC(=S)N/N=C/c1ccccc1O
InChIKey: OHNSRYBTSVDDKA-BJMVGYQFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 195.25, ALogP 0.56, HBA 3, HBD 3, PSA 70.64, QED 0.37
Compound (SMILES): NC(=S)N/N=C/c1ccc(O)cc1
InChIKey: IKDRFCOUGSBGNI-BJMVGYQFSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 195.25, ALogP 0.56, HBA 3, HBD 3, PSA 70.64, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: FRCBDVBWQMWQOW-MRNVWEPHSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of biotinylated VEGF165 binding to human recombinant VEGFR1 extracellular domain by competitive binding assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 998.01, ALogP -3.08, HBA 14, HBD 14, PSA 428.25, QED 0.08
Compound (SMILES): O=C(c1ccccc1F)C(O)c1ccccc1F
InChIKey: XQFHNDNXOUWJPU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1cccc(F)c1)C(O)c1cccc(F)c1
InChIKey: AELVPDSJUJGTJH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1)C(O)c1ccc(F)cc1
InChIKey: VGZHWXAFILGMSR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1F)C(O)c1ccc(F)cc1F
InChIKey: MOZRQJUPHVESBZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1c(F)cccc1F)C(O)c1c(F)cccc1F
InChIKey: JVCMBBUYARXRIK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1ccc(F)c(F)c1)C(O)c1ccc(F)c(F)c1
InChIKey: VPCIITRKAXBIRA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cccc(F)c1F)C(O)c1cccc(F)c1F
InChIKey: PYTAIIXDDDIUHU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)ccc1F)C(O)c1cc(F)ccc1F
InChIKey: DMPZBXMNYCXAQZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)cc(F)c1)C(O)c1cc(F)cc(F)c1
InChIKey: RDAYGBPKZORYGI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)cc(F)c1F)C(O)c1cc(F)cc(F)c1F
InChIKey: FWTYPBLNNIDCIZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1F)C(O)c1ccc(F)c(F)c1F
InChIKey: ICSVRGYUGLAIDB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1cc(F)c(F)c(F)c1)C(O)c1cc(F)c(F)c(F)c1
InChIKey: BBOPAMQNZSQMGE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C(O)c1ccc(C(F)(F)F)cc1
InChIKey: YXRXAFBHYVJYJW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 348.24, ALogP 4.64, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)C(O)c1cccc(C(F)(F)F)c1
InChIKey: MQIGCVRNAYRHGV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 348.24, ALogP 4.64, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C(C(=O)c1ccccc1F)c1ccccc1F
InChIKey: UWQCHLREAXYCBW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1cccc(F)c1)c1cccc(F)c1
InChIKey: NIOZEPOIIGVTTO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1ccc(F)cc1F)c1ccc(F)cc1F
InChIKey: GMRRDQVLRFWXPQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1c(F)cccc1F)c1c(F)cccc1F
InChIKey: ZQTHCEAXUHQYSG-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 5650 nM (pChEMBL 5.25)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1
InChIKey: IBDJXLAQEHPROM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1cccc(F)c1F)c1cccc(F)c1F
InChIKey: LJRGNWLITYAYFC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1cc(F)ccc1F)c1cc(F)ccc1F
InChIKey: IWSRHXHMXUIXCZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1c(F)ccc(F)c1F)c1cc(F)cc(F)c1F
InChIKey: NHBDBTHCQQXYBY-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1cc(F)cc(F)c1F)c1cc(F)cc(F)c1F
InChIKey: KLUCLGJNULKHIS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1ccc(F)c(F)c1F)c1ccc(F)c(F)c1F
InChIKey: PWUSEBWVFQBDEQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: WHTKSZOXPDAVMH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 346.23, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): O=C(C(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: XWTNELOXRFBDSX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 346.23, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): O=C(C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: YDUWLXNCMCEQPS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): O=C(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NJQCPAGMVUTFCD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): O=C(C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: YOIAYYXMWTYUAI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(Br)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: CKDALLRCYSNSRF-JKSUJKDBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 516.4, ALogP 3.86, HBA 8, HBD 1, PSA 106.95, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: FZQMRWTUMFXQNY-ZWKOTPCHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity against adrenergic Alpha-1B receptor in rat spleen assessed as inhibition of phenylephrine-induced response
Measurement: Kd = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 451.53, ALogP 3.4, HBA 8, HBD 1, PSA 106.95, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@@H]3CCCC[C@@H]32)o1
InChIKey: YPZGDVOCTNSNRN-DLBZAZTESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity against adrenergic Alpha-1D receptor in rat thoracic aorta assessed as noradrenaline-induced response
Measurement: Kd = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.53, ALogP 3.1, HBA 9, HBD 1, PSA 116.18, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C(C)=O)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: HDPKXGPZKXRUAV-ZWKOTPCHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 479.54, ALogP 3.3, HBA 9, HBD 1, PSA 124.02, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cccs4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: UIAXVFLURTXSJC-DLBZAZTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 453.57, ALogP 3.56, HBA 8, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc[nH]4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: YJXHORZMAAZIFY-ZWKOTPCHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 436.52, ALogP 2.83, HBA 7, HBD 2, PSA 109.6, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccn4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: WORVXKSIJZQWMH-RBUKOAKNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 448.53, ALogP 2.9, HBA 8, HBD 1, PSA 106.7, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccc4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: LHLZWQUFUNHDHT-VQTJNVASSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 447.54, ALogP 3.5, HBA 7, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RZZXLHCBXYDTOF-KPQYALRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 495.58, ALogP -0.03, HBA 6, HBD 5, PSA 167.85, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AZGOQVZXEGKFSN-QORCZRPOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 537.66, ALogP 1.14, HBA 6, HBD 5, PSA 167.85, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PHYKBLCQEUMTBM-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 577.73, ALogP 1.92, HBA 6, HBD 5, PSA 167.85, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BTIMGNRTDKMFOL-MLCQCVOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 661.63, ALogP 1.89, HBA 6, HBD 5, PSA 167.85, QED 0.11
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KCGODYAXCDMYMU-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 587.68, ALogP 0.9, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: WNYNLZIGNIJEJM-KPQYALRZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 495.58, ALogP -0.03, HBA 6, HBD 5, PSA 167.85, QED 0.31
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CNJRRYUNBVNZQF-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 577.73, ALogP 1.92, HBA 6, HBD 5, PSA 167.85, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VMWUZKICUCFNDG-MLCQCVOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 661.63, ALogP 1.89, HBA 6, HBD 5, PSA 167.85, QED 0.11
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RMGRBIAMVLXQMV-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 587.68, ALogP 0.9, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OC)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QYZCYYQLUANKGJ-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.48, ALogP 2.06, HBA 9, HBD 2, PSA 122.75, QED 0.44
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DUIPPPAQSCDKSG-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 515.52, ALogP 2.74, HBA 9, HBD 2, PSA 122.75, QED 0.32
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(F)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XRLIPUSFUDXFGS-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 545.57, ALogP 3.77, HBA 9, HBD 2, PSA 122.75, QED 0.27
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccc(F)c(F)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CCIOQSAJAUYKQV-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 = 894.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 563.56, ALogP 3.91, HBA 9, HBD 2, PSA 122.75, QED 0.26
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: OZJNFEMRGXMBKA-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 = 216.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 527.58, ALogP 3.63, HBA 9, HBD 2, PSA 122.75, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccn4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QVVKYQOIYUSEGU-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 = 791.9 nM (pChEMBL 6.099999904632568)
Descriptors: MW 528.57, ALogP 3.03, HBA 10, HBD 2, PSA 135.64, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(Cl)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CYNKFMRSHNIJPN-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 562.03, ALogP 4.29, HBA 9, HBD 2, PSA 122.75, QED 0.26
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccs4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NZFPJFMKRLAGLA-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 = 295.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 533.61, ALogP 3.69, HBA 10, HBD 2, PSA 122.75, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(OC)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: SULRERSGIWVFEH-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 = 346.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 557.61, ALogP 3.64, HBA 10, HBD 2, PSA 131.98, QED 0.25
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(C)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: FWQHTPQAWDKGBW-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 = 173.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 541.61, ALogP 3.94, HBA 9, HBD 2, PSA 122.75, QED 0.27
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1
InChIKey: SLZOGARBQLIHCR-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.31, ALogP 4.33, HBA 5, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(OC)c4)=CC3=O)c2cc1OC
InChIKey: ASOPRZPYNIPJKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 mM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.5, ALogP 3.22, HBA 10, HBD 1, PSA 118.1, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)c2cc1OC
InChIKey: TXBSQQYNCZSLPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 100 uM glutathione
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.47, ALogP 3.21, HBA 9, HBD 1, PSA 108.87, QED 0.36
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(F)c4)=CC3=O)c2cc1OC
InChIKey: FFURJOHMJXGVNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 100 uM glutathione
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 479.46, ALogP 3.35, HBA 9, HBD 1, PSA 108.87, QED 0.35
Compound (SMILES): COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
InChIKey: LUNFWPKHPVTQAR-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect microsome after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.61, ALogP 4.41, HBA 6, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4ccccc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIKey: LYPHFRXCVAZTEC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in insect microsome after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 601.71, ALogP 6.08, HBA 7, HBD 2, PSA 96.03, QED 0.21
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIKey: KFUYKTYUJHLOPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 661.76, ALogP 6.1, HBA 9, HBD 2, PSA 114.49, QED 0.17
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2
InChIKey: ZRJBHWIHUMBLCN-YQEJDHNASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 242.32, ALogP 2, HBA 2, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
InChIKey: YYWGABLTRMRUIT-HWWQOWPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 256.35, ALogP 2.09, HBA 2, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCCN(CC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1
InChIKey: JPQJPBHJNXUVMU-JHUVIDRYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 692.9, ALogP 3.68, HBA 6, HBD 2, PSA 112.82, QED 0.47
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: KTFGBMXGPUIYSS-JHUVIDRYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 694.92, ALogP 3.93, HBA 6, HBD 2, PSA 112.82, QED 0.41
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: OSYUHORWAUGEMC-YKAKTTSNSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 737, ALogP 5.1, HBA 6, HBD 2, PSA 112.82, QED 0.25
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: YQEWZHDLLCHICK-YEMVOYLBSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 765.06, ALogP 5.88, HBA 6, HBD 2, PSA 112.82, QED 0.19
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: NNNQAVWZIBHWAK-YEMVOYLBSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 765.06, ALogP 5.88, HBA 6, HBD 2, PSA 112.82, QED 0.19
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: XCDQISLHKSKFLH-PWCZCSLDSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 793.11, ALogP 6.66, HBA 6, HBD 2, PSA 112.82, QED 0.15