lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: WQQMJTPJWKIZIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.44, ALogP 4.56, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1F
InChIKey: SZSKZDFELQPJIB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.43, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: XILNRORTJVDYRH-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 432.45, ALogP 3.27, HBA 7, HBD 2, PSA 76.89, QED 0.62
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)NC(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C
InChIKey: DIGAKFCCTOUXSA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.94, ALogP 4.22, HBA 3, HBD 3, PSA 89.31, QED 0.3
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3cccc(C#N)c3)cc12
InChIKey: JNXHXQYASIHEQE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.42, ALogP 4.79, HBA 5, HBD 1, PSA 70.83, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)oc2c1
InChIKey: AYJKXHHUESVOBM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 240.22, ALogP 3.4, HBA 4, HBD 0, PSA 69.17, QED 0.51
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(CCN(C)C)Cc3ccccc3)cc2)cc1OC
InChIKey: ZJYMHWZZRSPNMH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 432.56, ALogP 4.5, HBA 5, HBD 0, PSA 42.01, QED 0.42
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: RDBLNMQDEWOUIB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.25, ALogP 3.8, HBA 2, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): Cc1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: OTMXSZCCSFYOKJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 254.25, ALogP 3.71, HBA 4, HBD 0, PSA 69.17, QED 0.52
Compound (SMILES): CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: JTPUAPFJZODIST-ASMAMLKCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 513.69, ALogP 3.8, HBA 7, HBD 3, PSA 108.39, QED 0.26
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: PQIYAYICSPPBOY-WLOLSGMKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.64, ALogP 3.28, HBA 7, HBD 4, PSA 130.75, QED 0.23
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1.Cl.Cl
InChIKey: GJXOXZRRXUCBCQ-ZXVJYWQYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.71, ALogP 4.2, HBA 7, HBD 4, PSA 130.75, QED 0.21
Compound (SMILES): CCOc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: MNNKHSCZTWBKSS-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 498.61, ALogP 2.28, HBA 8, HBD 4, PSA 143.64, QED 0.29
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: ZOEWKLNYTOCOCA-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.63, ALogP 2.67, HBA 8, HBD 4, PSA 143.64, QED 0.29
Compound (SMILES): Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: WGIGFPRNVPLYPO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 425.85, ALogP 4.77, HBA 4, HBD 1, PSA 79.2, QED 0.51
Compound (SMILES): O=C(c1c[nH]cn1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: ZZWNYUOBODAYCH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 396.81, ALogP 3.89, HBA 3, HBD 2, PSA 81.85, QED 0.55
Compound (SMILES): Cc1ccncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: LPLGYKXGVGROOD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): Cc1cccnc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: GADRQTVODGOWDX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(SC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: XKURAAGCCZEBHF-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 625.62, ALogP 7.98, HBA 6, HBD 2, PSA 82.53, QED 0.14
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: BPAUVSAWZVWRTJ-AREMUKBSSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 597.62, ALogP 5.71, HBA 7, HBD 3, PSA 111.99, QED 0.21
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: DRIDAQWKYRIGBG-AREMUKBSSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.62, ALogP 5.83, HBA 6, HBD 3, PSA 102.76, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: BKFPJEBZTCJJRP-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 580.11, ALogP 7.58, HBA 5, HBD 2, PSA 82.53, QED 0.18
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: GKFODRKFKVOWTH-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 613.66, ALogP 7.94, HBA 5, HBD 2, PSA 82.53, QED 0.17
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: CTOLIBJXQJXWDY-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 629.66, ALogP 7.82, HBA 6, HBD 2, PSA 91.76, QED 0.16
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MYFXPJIUHYQWRX-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 559.01, ALogP 7.06, HBA 4, HBD 2, PSA 79.29, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: JTMDOZVHCVTETN-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 575.01, ALogP 6.94, HBA 5, HBD 2, PSA 88.52, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CC(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: DRBYFBHVRFFBIU-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 575.01, ALogP 6.94, HBA 5, HBD 2, PSA 88.52, QED 0.21
Compound (SMILES): O=C(NC[C@@H](O)C(=O)O)c1ccc(CC(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: NGUABMKOSJANPJ-SYIFMXBLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]porcine GIP from human recombinant GIPR receptor expressed in BHK cells by scintillation proximity assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 624.56, ALogP 6.28, HBA 6, HBD 3, PSA 108.75, QED 0.18
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIKey: IOZGVQHWRJHCNZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 407.52, ALogP 3.57, HBA 4, HBD 3, PSA 98.54, QED 0.29
Compound (SMILES): COc1cc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc(OC)c1
InChIKey: HJJJATPGUCNMJS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.54, ALogP 3.58, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): CCCCCC(=O)NC(N/C(=N/C#N)Nc1ccccc1C)C(C)(C)C
InChIKey: GHGVLTXNZDEUBL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 357.5, ALogP 3.9, HBA 3, HBD 3, PSA 89.31, QED 0.23
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)NC(NC(=O)Cc1ccccc1)C(C)(C)C
InChIKey: ZWNQHCCEMQRCSF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 377.49, ALogP 3.56, HBA 3, HBD 3, PSA 89.31, QED 0.32
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)c1
InChIKey: HFVRWWTWYSBUQT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.52, ALogP 3.65, HBA 5, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: OHGBRZXQKVPTQC-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 286.33, ALogP 3.03, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: XTVPYWZYYDVFFJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.31, ALogP 1.93, HBA 4, HBD 1, PSA 82.53, QED 0.69
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCCC3
InChIKey: AKNVPVLDNRMSGG-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 300.35, ALogP 3.34, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc12
InChIKey: FPSSHDGVWLFGKY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.49, ALogP 4.62, HBA 5, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CPBWXEOHSJYUEV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12
InChIKey: OFPFHQYNZUOFRF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.51, ALogP 4.98, HBA 5, HBD 1, PSA 50.28, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
InChIKey: RAHHIAKSSQZMMH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.47, ALogP 4.61, HBA 4, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: TXXJGAWMXLGJRQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.48, ALogP 4.97, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4c5c(c3sc-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
InChIKey: XWOCGHDAQHRVDY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 411.59, ALogP 5.4, HBA 2, HBD 0, PSA 6.25, QED 0.3
Compound (SMILES): C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4c5c(c3[se]c-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
InChIKey: PRBLWUOKOUWPIK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured after 20 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 458.49
Compound (SMILES): CC(=O)c1c(Nc2ccc(Br)cc2Br)[nH]c2c(Cl)ccc(C)c2c1=O
InChIKey: YIRUASIRQWZPIZ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain by fluorometric assay using pep2 as substrate
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 484.58, ALogP 5.96, HBA 3, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIKey: AVAACINZEOAHHE-VFZPANTDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.51, ALogP -1.6, HBA 7, HBD 5, PSA 162.06, QED 0.31
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)cc1OC1CCCCC1.Cl.Cl
InChIKey: BOOVWZSHSWNDCQ-LPCSYZHESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 552.7, ALogP 3.6, HBA 8, HBD 4, PSA 143.64, QED 0.26
Compound (SMILES): CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: PSRIBYPGMDXJKD-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 528.7, ALogP 3.39, HBA 8, HBD 4, PSA 134.41, QED 0.22
Compound (SMILES): Cc1ncccc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: LHVMWZYDNJRAKK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): O=C(c1cncs1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: JURPYRJUHDRRPA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.86, ALogP 4.62, HBA 4, HBD 1, PSA 66.06, QED 0.53
Compound (SMILES): COc1cccc(N(Cc2cc(=O)[nH]c3c(F)cccc23)C(=O)c2scnc2C)c1
InChIKey: DQWWNWAMOMECBK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.47, ALogP 4.29, HBA 5, HBD 1, PSA 75.29, QED 0.52
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(C#N)c1
InChIKey: BMRBPHNMEXQOHH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 4.15, HBA 5, HBD 1, PSA 89.85, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SBBYBXSFWOLDDG-JLTOFOAXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human recombinant NK1 receptor expressed in CHO cells assessed as dissociation constant
Measurement: Kd = 0.0302 nM (pChEMBL 10.520000457763672)
Descriptors: MW 491.45, ALogP 5.93, HBA 2, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC
InChIKey: JHZRDRWHVOVJCP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.52, ALogP 3.65, HBA 5, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): COc1ccc(C(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIKey: QVACQMHXGNHFIZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.49, ALogP 3.64, HBA 4, HBD 3, PSA 98.54, QED 0.31
Compound (SMILES): COc1ccc(CCC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC
InChIKey: UGVSXWSECRGGLH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 451.57, ALogP 3.97, HBA 5, HBD 3, PSA 107.77, QED 0.24
Compound (SMILES): COc1ccc(CCC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIKey: CDHUOCKXFZIOMY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.55, ALogP 3.96, HBA 4, HBD 3, PSA 98.54, QED 0.27
Compound (SMILES): CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: YPNTWZPSZSYNCY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.35, ALogP 3.42, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: BIODYAWGGUDHNK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.35, ALogP 3, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC
InChIKey: FLJAMCIHLYTQCT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 315.35, ALogP 2.96, HBA 7, HBD 0, PSA 70.15, QED 0.69
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIKey: WHPLFFUAOTXPOV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 285.33, ALogP 2.95, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1
InChIKey: QOLOIIDNXILJRE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.36, ALogP 3.26, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC
InChIKey: UJHCYBGLPMMJDH-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 345.38, ALogP 2.97, HBA 8, HBD 0, PSA 79.38, QED 0.66
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccccc1
InChIKey: CHVZOWCOGXNDSX-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 640.61, ALogP 1.37, HBA 12, HBD 8, PSA 209.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccco1
InChIKey: UDWNPVNNKIARQJ-ZYOMLLCTSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 630.57, ALogP 0.96, HBA 13, HBD 8, PSA 223.11, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccoc1
InChIKey: CKZQRLWHKRYFRR-ZYOMLLCTSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 630.57, ALogP 0.96, HBA 13, HBD 8, PSA 223.11, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc[nH]1
InChIKey: XOMZJOAPLVTCQA-ZYOMLLCTSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 629.58, ALogP 0.7, HBA 12, HBD 9, PSA 225.76, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccccn1
InChIKey: QWSMQRWLJNPGBU-NLOMZQFXSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 641.59, ALogP 0.76, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccnc1
InChIKey: PSYLHWYQVQZJNK-NLOMZQFXSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.59, ALogP 0.76, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccncc1
InChIKey: XEZUYMNGNKRDNI-NLOMZQFXSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 641.59, ALogP 0.76, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cnccn1
InChIKey: ZKTWDOVLQKYFQC-ZYOMLLCTSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 642.58, ALogP 0.16, HBA 14, HBD 8, PSA 235.75, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc2ccccc2n1
InChIKey: ZQOMALLUXLTLER-PFELOJGESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 691.65, ALogP 1.92, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cnc2ccccc2c1
InChIKey: FPRAZRDYTZXMOW-PFELOJGESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 691.65, ALogP 1.92, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccnc2ccccc12
InChIKey: AZIQUAHDYZVKOG-PFELOJGESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 691.65, ALogP 1.92, HBA 13, HBD 8, PSA 222.86, QED 0.12
Compound (SMILES): Cc1ccc(CNN2C(=O)c3c(c4c5ccc(O)cc5n(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4c4[nH]c5cc(O)ccc5c34)C2=O)cc1
InChIKey: BKTZMKDFILCMTJ-IWCRPMNOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.63, ALogP 1.68, HBA 12, HBD 8, PSA 209.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc([N+](=O)[O-])cc1
InChIKey: ACLQAUIMKARIGC-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 685.6, ALogP 1.28, HBA 14, HBD 8, PSA 253.11, QED 0.07
Compound (SMILES): N#Cc1ccc(CNN2C(=O)c3c(c4c5ccc(O)cc5n(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4c4[nH]c5cc(O)ccc5c34)C2=O)cc1
InChIKey: XMXWXFBCRWKXLQ-IWCRPMNOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 665.62, ALogP 1.24, HBA 13, HBD 8, PSA 233.76, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(O)cc1
InChIKey: JADCIOKDDGPIRK-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 656.6, ALogP 1.08, HBA 13, HBD 9, PSA 230.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(CO)cc1
InChIKey: IFTUKBXWOQVHMS-IWCRPMNOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 670.63, ALogP 0.86, HBA 13, HBD 9, PSA 230.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccc(O)c1
InChIKey: JHJHUOAYKJHXSY-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 656.6, ALogP 1.08, HBA 13, HBD 9, PSA 230.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccc(CO)c1
InChIKey: OJSXVODGEDAEIJ-IWCRPMNOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 670.63, ALogP 0.86, HBA 13, HBD 9, PSA 230.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccccc1CO
InChIKey: QFJBDNXJJSQIJV-IWCRPMNOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 670.63, ALogP 0.86, HBA 13, HBD 9, PSA 230.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccc(CO)n1
InChIKey: RTWGXFRLCDXCRX-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(CO)cn1
InChIKey: ZGGBVOJMTZBIFE-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cc(CO)ccn1
InChIKey: SNRSFUYBTCNHCF-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ncccc1CO
InChIKey: UBFSRDRFMRALDL-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cnccc1CO
InChIKey: NCVBNJQPUSBBQD-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cncc(CO)c1
InChIKey: RISOARGYJVIGML-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(CO)nc1
InChIKey: JKIFRESPTATQIO-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccncc1CO
InChIKey: WBTSSKZUOZKBDD-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccnc(CO)c1
InChIKey: WSTZEXQZDPGROF-OJSVXGLKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by proteinase K/SDS method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 671.62, ALogP 0.26, HBA 14, HBD 9, PSA 243.09, QED 0.1
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cc2c(cc1Br)-c1ccccc1C2=O
InChIKey: PCTWMIAAJZTNHU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.23, ALogP 4.61, HBA 3, HBD 2, PSA 83.47, QED 0.51
Compound (SMILES): O=C1Oc2ccc3ccccc3c2CC1C(=O)c1ccccc1Cl
InChIKey: AFEIVIYLCPBBNV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 by Flour de Lys assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 336.77, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
InChIKey: ZEZGJKSEBRELAS-PEDHHIEDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP -0.11, HBA 5, HBD 3, PSA 128.34, QED 0.48
Compound (SMILES): CCC(C(=O)Nc1ccncc1)c1ccccc1
InChIKey: MODBYAQUXXEFRM-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 F78L mutant expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 240.31, ALogP 3.21, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cccc(N(Cc2cc(=O)[nH]c3c(F)cccc23)C(=O)c2scnc2C)c1
InChIKey: YHRKPLXYJAETRW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.47, ALogP 4.59, HBA 4, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccc(Cl)cc1
InChIKey: XWHHQKKQWSKFJI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(F)c1
InChIKey: PRRWTJDKSYTQRZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 411.43, ALogP 4.42, HBA 4, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1Cl
InChIKey: PBACZNNCRUWDOK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: UNXUBXXLEVFSIH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): COc1ccc(CCCC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1
InChIKey: FQMPCLYFSSMAJX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 435.57, ALogP 4.35, HBA 4, HBD 3, PSA 98.54, QED 0.25
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)NC(NC(=O)CCCc1ccccc1)C(C)(C)C
InChIKey: XXPHSXHVTAUNJP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.55, ALogP 4.34, HBA 3, HBD 3, PSA 89.31, QED 0.28
Compound (SMILES): CSc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccnc2C)C(C)(C)C)cc1
InChIKey: RUQCYEXVQDXBLC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 424.57, ALogP 3.68, HBA 5, HBD 3, PSA 102.2, QED 0.21
Compound (SMILES): Cc1ncccc1N/C(=N\C#N)NC(NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C
InChIKey: QTDONOXURZFSIG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.93, ALogP 3.61, HBA 4, HBD 3, PSA 102.2, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIKey: PGDFFQTZZYUSBF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.28, ALogP 2.12, HBA 6, HBD 1, PSA 86.94, QED 0.77