lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: DHUCGZMQSPCMBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 396.44, ALogP 4.81, HBA 7, HBD 1, PSA 100.37, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)c1
InChIKey: UBNBGXVNHMNBMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 401.45, ALogP 4.94, HBA 7, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: OFLKEFYRFADJQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human recombinant COT by HTRF-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.45, ALogP 4.94, HBA 7, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): C=CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: ABVNRCMHGLYMGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 519.64, ALogP 5.97, HBA 5, HBD 0, PSA 36.02, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: GWNFCSRTGYOXOM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 583.72, ALogP 7.03, HBA 5, HBD 0, PSA 36.02, QED 0.16
Compound (SMILES): O=C(CCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HMGVPHBFARTUCU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 597.75, ALogP 7.42, HBA 5, HBD 0, PSA 36.02, QED 0.14
Compound (SMILES): O=C(CCCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: QQNVIMGZEUSMBJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 611.78, ALogP 7.81, HBA 5, HBD 0, PSA 36.02, QED 0.13
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RJGAPHDYUGIZDB-NDEPHWFRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.59, ALogP 4.71, HBA 4, HBD 1, PSA 29.95, QED 0.47
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RJGAPHDYUGIZDB-MUUNZHRXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 465.59, ALogP 4.71, HBA 4, HBD 1, PSA 29.95, QED 0.47
Compound (SMILES): CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UGEKBRAUIATXBS-PMERELPUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 507.63, ALogP 5.29, HBA 5, HBD 0, PSA 36.02, QED 0.33
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(CCN)c5)cc43)sc2C(=O)N1
InChIKey: QIWLDIHYHZMMIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.53, ALogP 2.56, HBA 8, HBD 2, PSA 98.3, QED 0.67
Compound (SMILES): Cc1nn(CCCN)cc1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: BORTYQMHWOIPRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.58, ALogP 3.26, HBA 8, HBD 2, PSA 98.3, QED 0.62
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)c1N
InChIKey: ATXBTVWSADBMLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.5, ALogP 2.72, HBA 8, HBD 2, PSA 98.3, QED 0.67
Compound (SMILES): COC[C@@H](O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: DDNDFDDGMCJGHM-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.57, ALogP 2.61, HBA 9, HBD 2, PSA 101.74, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(N)noc2c1
InChIKey: QSCISKQLQKLSLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.49, ALogP 4.47, HBA 6, HBD 2, PSA 93.62, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(N)noc2c1
InChIKey: AOBAYRIIXIIZCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.48, ALogP 4.63, HBA 6, HBD 2, PSA 97.28, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2c(N)noc2c1
InChIKey: BGLPZSPBYFJHQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.56, ALogP 4.39, HBA 6, HBD 2, PSA 87.63, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UEWLDVUSFNQXKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of fluorescent ATP competitive ligand from p38alpha
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.47, ALogP 4.16, HBA 4, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3C)cccc2n1
InChIKey: MSFUUIPBIBJYNX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3C[C@H]4C[C@@H]3CN4CCc3ccc4c(c3)NC(=O)CO4)cccc2n1
InChIKey: QQZCBFBISXKVSQ-RTBURBONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.51, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc(F)c2n1
InChIKey: CTUZKIUJWYPNFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1
InChIKey: FRFBWAJTOSLKJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 436.94, ALogP 3.89, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=NC=N1)=C2C
InChIKey: USEMYRNZDIRDNB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 254.33, ALogP 3.29, HBA 3, HBD 0, PSA 33.95, QED 0.81
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCN3CCn4c(cc5ccccc54)C3=O)CC2)c1
InChIKey: MHGRSFGKSQVLIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 427.55, ALogP 3.57, HBA 5, HBD 0, PSA 55.51, QED 0.56
Compound (SMILES): O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: XLZXIDKEIKKBGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.43, ALogP 5.01, HBA 4, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: DGKURWUVIVQHCD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.43, ALogP 5.01, HBA 4, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: DIJKUIXRAWOVGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 391.52, ALogP 4.07, HBA 4, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(N/N=C3/CCCC(C)C3)n2)cc1
InChIKey: YVZXLXBAZVCFKA-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: OXUUJYOSVPMNKP-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.34, ALogP 1.62, HBA 5, HBD 6, PSA 165.06, QED 0.15
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccccc1I)C(=O)O)C(=O)O
InChIKey: PVPXLBQGFOAGJC-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 535.34, ALogP 1.62, HBA 5, HBD 6, PSA 165.06, QED 0.15
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1cccc(I)c1)C(=O)O)C(=O)O
InChIKey: OZWSOZQYEXERCA-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 535.34, ALogP 1.62, HBA 5, HBD 6, PSA 165.06, QED 0.15
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(Br)cc1)C(=O)O)C(=O)O
InChIKey: RTUFIFJAKPIHLG-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 488.34, ALogP 1.78, HBA 5, HBD 6, PSA 165.06, QED 0.22
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIKey: WXQQOZABOOIEOS-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.88, ALogP 1.67, HBA 5, HBD 6, PSA 165.06, QED 0.24
Compound (SMILES): CCC1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
InChIKey: UKWYEWZXFXMQQC-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 257.3, ALogP 1.29, HBA 4, HBD 3, PSA 96.69, QED 0.75
Compound (SMILES): CC(C)C1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
InChIKey: ZJHFDJUWFUBLEQ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 271.32, ALogP 1.54, HBA 4, HBD 3, PSA 96.69, QED 0.77
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(C2CCC2)CNC3=O)n1
InChIKey: RVVCPHMRJJSUNV-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 283.34, ALogP 1.68, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): CC1(C)CNC(=O)c2cc(-c3ccnc(N)c3)[nH]c21
InChIKey: CJKZYKRRSWSHNM-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 256.31, ALogP 1.68, HBA 3, HBD 3, PSA 83.8, QED 0.73
Compound (SMILES): CCC1(CC)CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
InChIKey: FOTRQUZIJMKFFQ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 285.35, ALogP 1.86, HBA 4, HBD 3, PSA 96.69, QED 0.8
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(c2ccccc2)CNC3=O)n1
InChIKey: JSXRHMZEQDNBNQ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 305.34, ALogP 1.93, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CCCCC1
InChIKey: GXDMNAKMJVMWKQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 423.52, ALogP 3.24, HBA 5, HBD 4, PSA 110.96, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: RAPHAQZUOBFENV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.46, ALogP 2.82, HBA 6, HBD 4, PSA 123.85, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CCOCC1
InChIKey: FQVJSQJPMQVZKV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.49, ALogP 2.09, HBA 6, HBD 4, PSA 120.19, QED 0.5
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): O=C1CCC(c2cccc(C(=O)N3CCOCC3)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: DEMMCQGXWVBNJG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 554.49, ALogP 3.51, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CN(C(=O)c1cccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1)N1CCNCC1
InChIKey: NHKQPTYZGHQVNO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 582.54, ALogP 2.93, HBA 6, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): Nc1cccc(C2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1
InChIKey: TWEFZNCEITTXAD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 456.38, ALogP 3.62, HBA 4, HBD 2, PSA 75.43, QED 0.54
Compound (SMILES): O=C1CCC(c2cccc(O)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: SZXJEBDSXHCANT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.37, ALogP 3.74, HBA 4, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: JJTUZGDFMUDDFR-RNAHPLFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 495.58, ALogP 4.62, HBA 5, HBD 2, PSA 91.76, QED 0.27
Compound (SMILES): CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
InChIKey: QCSQWZYXJSYMSJ-DJUQAAIZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 513.57, ALogP 4.76, HBA 5, HBD 2, PSA 91.76, QED 0.26
Compound (SMILES): O=C(NO)[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)N1CCC[C@H]1CO
InChIKey: PHCNKOHEKZYJCZ-OYRZRQNVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 551.64, ALogP 4.52, HBA 6, HBD 3, PSA 111.99, QED 0.21
Compound (SMILES): O=C(NO)[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)N1CC[C@H](O)C1
InChIKey: VDEIWKFFJJYYCN-YWFNMOQXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 537.62, ALogP 4.13, HBA 6, HBD 3, PSA 111.99, QED 0.23
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)[C@@]2(Cc3ccc(OCc4cc(-c5ccccc5)nc5ccccc45)cc3)C[C@@H]2C(=O)NO)C1
InChIKey: QOTFFMOJDUMNES-DKNOKOKBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 564.69, ALogP 4.7, HBA 6, HBD 2, PSA 95, QED 0.23
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)[C@@]2(Cc3ccc(OCc4cc(-c5ccccc5)nc5ccccc45)cc3)C[C@@H]2C(=O)NO)C1
InChIKey: QOTFFMOJDUMNES-SSADEFIASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 564.69, ALogP 4.7, HBA 6, HBD 2, PSA 95, QED 0.23
Compound (SMILES): O=C(NO)[C@H]1C[C@]1(Cc1ccc(OCc2cc(-c3ccccc3)nc3ccccc23)cc1)C(=O)NCC1CCNCC1
InChIKey: LZHATKQUQHRBAF-SJHOIFEDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 564.69, ALogP 4.65, HBA 6, HBD 4, PSA 112.58, QED 0.16
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: DENIPLMYQYHPPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 333.31, ALogP 2.84, HBA 8, HBD 1, PSA 111.14, QED 0.45
Compound (SMILES): N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: CWRTWFWDDAJOMG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal Hex-tagged DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.32, ALogP 2.8, HBA 7, HBD 1, PSA 91.79, QED 0.63
Compound (SMILES): c1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(-c2cocn2)c1
InChIKey: AKEMXASAMBDUOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.36, ALogP 3.58, HBA 8, HBD 1, PSA 94.03, QED 0.53
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: YTOHYVGABBLAOV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.92, ALogP 3.71, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cccc(F)c1
InChIKey: IDGKPFDIDHMPNS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 3.2, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N(C)C)ccc1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: TXVUGXYXNQGGID-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 474.58, ALogP 2.71, HBA 7, HBD 0, PSA 103.18, QED 0.52
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(C#N)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: SVSITUVEUCFUJX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.96, ALogP 3.29, HBA 6, HBD 0, PSA 99.94, QED 0.56
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4cccnc4c3)CC2)c1Cl
InChIKey: FUOMYSOASQSWCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 430.38, ALogP 5.52, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): c1ccc(-c2[nH]c(-c3ccccc3)c3c2CNC3)cc1
InChIKey: QESHRVBTMONRHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse macrophage COX2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 260.34, ALogP 3.95, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccccc1Cl)C(=O)O)C(=O)O
InChIKey: HDDBVNPCLXYMKS-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 443.88, ALogP 1.67, HBA 5, HBD 6, PSA 165.06, QED 0.24
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(CCC(F)(F)F)CNC3=O)n1
InChIKey: HOLYMSXFIGUWKL-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.29, ALogP 2.22, HBA 4, HBD 3, PSA 96.69, QED 0.81
Compound (SMILES): CN1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIKey: MHGJZCNJQULIDE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.4, ALogP 4.38, HBA 3, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): N#C[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIKey: PIRLKANLMCDQSE-UFHPHHKVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.51, ALogP 5.06, HBA 5, HBD 2, PSA 95.24, QED 0.3
Compound (SMILES): NC(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: UKNGIFKYRYBARW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.34, ALogP 2.03, HBA 7, HBD 2, PSA 111.09, QED 0.59
Compound (SMILES): CN(CC#N)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: VCPPKIAIBWXWSM-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 387.42, ALogP 3.13, HBA 7, HBD 1, PSA 96.13, QED 0.53
Compound (SMILES): CCN(CC)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: COOFWQXXHSPUHN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 390.47, ALogP 4.02, HBA 6, HBD 1, PSA 72.34, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: RSUPPQAYVGNFJL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.49, ALogP 2.93, HBA 7, HBD 1, PSA 75.58, QED 0.55
Compound (SMILES): NC(=O)c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: PDBOKCMXEMQWBF-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 348.34, ALogP 2.28, HBA 6, HBD 2, PSA 112.19, QED 0.59
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: FGPKKZFMCYCTAW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 2486 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.95, ALogP 4.44, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): CC(c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1)N(C)C
InChIKey: YMYBQATUAYDJCL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 376.44, ALogP 3.8, HBA 6, HBD 1, PSA 72.34, QED 0.59
Compound (SMILES): CCC(c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1)N(C)C
InChIKey: PKWNHRGUHZKXHZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 390.47, ALogP 4.19, HBA 6, HBD 1, PSA 72.34, QED 0.55
Compound (SMILES): CN(C)CC(C)(C)c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: YJHUXVPTXZVJBR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 404.49, ALogP 4.02, HBA 6, HBD 1, PSA 72.34, QED 0.54
Compound (SMILES): CN(C)CC(F)c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: DHBGJGABAAAMLF-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 394.43, ALogP 3.75, HBA 6, HBD 1, PSA 72.34, QED 0.56
Compound (SMILES): CCC(C)CN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: XBGOYHJHWUHHJG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 458.59, ALogP 5.41, HBA 6, HBD 1, PSA 72.34, QED 0.42
Compound (SMILES): CC(C)(C)CCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: RTEOZPBJDCKYIE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 472.61, ALogP 5.8, HBA 6, HBD 1, PSA 72.34, QED 0.4
Compound (SMILES): CCCC(C)CN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: ZDHQEFNXUHINSC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 472.61, ALogP 5.8, HBA 6, HBD 1, PSA 72.34, QED 0.37
Compound (SMILES): CCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: LKJQIVQCJBWGDC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 416.5, ALogP 4.38, HBA 6, HBD 1, PSA 72.34, QED 0.53
Compound (SMILES): CN1CCC(C#N)(c2ccccc2)CC1
InChIKey: ZLFQTZYFXYOGLS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 2.17, HBA 2, HBD 0, PSA 27.03, QED 0.69
Compound (SMILES): C=CCN1CCC(C#N)(c2ccccc2)CC1
InChIKey: UOAOOCKNAFDOJC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 226.32, ALogP 2.73, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): CCCN1CCC(C#N)(c2ccccc2)CC1
InChIKey: IPYCFWKGCVBDTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 228.34, ALogP 2.95, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CNc1cc(-c2[nH]c(-c3ccc(F)c(NC)c3)c3c2C2CCC3C2)ccc1F
InChIKey: XDLLXWRQCJWCFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse macrophage COX2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 379.45, ALogP 6.08, HBA 2, HBD 3, PSA 39.85, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: AQQCBPZYBVKEFU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.45, ALogP 5.19, HBA 7, HBD 1, PSA 98.77, QED 0.3
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: RVUVWWRSIWGIQQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.47, ALogP 4.87, HBA 6, HBD 2, PSA 81.65, QED 0.42
Compound (SMILES): CC(C)(C)NCc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: FZGBXZFHFFMTQC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 390.47, ALogP 4.07, HBA 6, HBD 2, PSA 81.13, QED 0.55
Compound (SMILES): CN(CCO)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: VQSDDUYZRBWYQQ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 392.44, ALogP 2.6, HBA 7, HBD 2, PSA 92.57, QED 0.52
Compound (SMILES): COCCN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: FJVRSAQQXGOXKH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 406.47, ALogP 3.26, HBA 7, HBD 1, PSA 81.57, QED 0.51
Compound (SMILES): C#CCN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: WSMDUFXNRNQYMR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 386.43, ALogP 3.24, HBA 6, HBD 1, PSA 72.34, QED 0.53
Compound (SMILES): CN(C)C(=N)c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: OAKKCWNJPPQZPK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 375.41, ALogP 3.07, HBA 6, HBD 2, PSA 96.19, QED 0.42
Compound (SMILES): CNC(=O)c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: JUSLYIYQOWZSPA-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 362.37, ALogP 2.54, HBA 6, HBD 2, PSA 98.2, QED 0.58
Compound (SMILES): CN(C)c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: QSFQHICXNKKAFC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.39, ALogP 3.25, HBA 6, HBD 1, PSA 72.34, QED 0.62
Compound (SMILES): CN(C)CCc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: DDXUKRBTIMUEPW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 376.44, ALogP 3.28, HBA 6, HBD 1, PSA 72.34, QED 0.58
Compound (SMILES): CN(C)CCCc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: QTZYTBOKNVONTM-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 390.47, ALogP 3.67, HBA 6, HBD 1, PSA 72.34, QED 0.54
Compound (SMILES): CCCC(c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1)N(C)C
InChIKey: CHVQVAXQDCWTRP-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 404.49, ALogP 4.58, HBA 6, HBD 1, PSA 72.34, QED 0.51
Compound (SMILES): CC(C)(N)c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: CRDGZLGWVGALRR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 362.41, ALogP 3.37, HBA 6, HBD 2, PSA 95.12, QED 0.58
Compound (SMILES): CN(C)C(C)(C)c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: GRFIQBJUHOZHSD-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 390.47, ALogP 3.98, HBA 6, HBD 1, PSA 72.34, QED 0.57
Compound (SMILES): CCC(CN(C)C)c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: GEIXBGVNHOPPCT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.49, ALogP 4.23, HBA 6, HBD 1, PSA 72.34, QED 0.52
Compound (SMILES): CC(C)(CN)c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: OCQNIHKHIHUINJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 376.44, ALogP 3.42, HBA 6, HBD 2, PSA 95.12, QED 0.57
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(CCO)CC4)ccn23)n1
InChIKey: BQPDRJHMQWGRNN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 432.5, ALogP 3.35, HBA 7, HBD 2, PSA 92.57, QED 0.5
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(CCCO)CC4)ccn23)n1
InChIKey: HNEKQDXMUAFDAW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 446.53, ALogP 3.74, HBA 7, HBD 2, PSA 92.57, QED 0.47
Compound (SMILES): CC(C)CN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: QKZRZFKSEWJBQZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 444.56, ALogP 5.02, HBA 6, HBD 1, PSA 72.34, QED 0.47
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(CC5CC5)CC4)ccn23)n1
InChIKey: UWHHIPRAZDUCHP-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 442.54, ALogP 4.77, HBA 6, HBD 1, PSA 72.34, QED 0.48
Compound (SMILES): CCCCCCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: PLHOVKDRPXOFDW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 472.61, ALogP 5.94, HBA 6, HBD 1, PSA 72.34, QED 0.32
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(Cc5ccccc5)CC4)ccn23)n1
InChIKey: VQQWUCBUWJWSPM-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 478.58, ALogP 5.56, HBA 6, HBD 1, PSA 72.34, QED 0.36
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(CCc5ccccc5)CC4)ccn23)n1
InChIKey: KFCNUNOUNAFEDT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 492.6, ALogP 5.6, HBA 6, HBD 1, PSA 72.34, QED 0.33
Compound (SMILES): CN1CCN(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: XVQINWFFGGGWAK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 403.47, ALogP 2.93, HBA 7, HBD 1, PSA 75.58, QED 0.57
Compound (SMILES): C=C(C)CN1CCC(C#N)(c2ccccc2)CC1
InChIKey: LUZOXVOSNJFBRE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 240.35, ALogP 3.12, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): CC(C)CN1CCC(C#N)(c2ccccc2)CC1
InChIKey: BFMDDWDARNVCJG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 242.37, ALogP 3.2, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): N#CC1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: AUBONLVMDCVPQE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.74, HBA 2, HBD 0, PSA 27.03, QED 0.85
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCc2ccccc2)CC1
InChIKey: TUHMNJVZZYVPGP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 290.41, ALogP 3.79, HBA 2, HBD 0, PSA 27.03, QED 0.86
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCc2ccccc2)CC1
InChIKey: XYOLVZKHEFSPGO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain cerebellum
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 304.44, ALogP 4.18, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCCc2ccccc2)CC1
InChIKey: IJFBHUIFPTXRGV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 4.57, HBA 2, HBD 0, PSA 27.03, QED 0.73
Compound (SMILES): c1cn(-c2ccc(-c3[nH]c(-c4ccc(-n5ccnc5)cc4)c4c3CCCC4)cc2)cn1
InChIKey: SCHHOPOWJPNXIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse macrophage COX2
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 405.51, ALogP 5.6, HBA 4, HBD 1, PSA 51.43, QED 0.42
Compound (SMILES): COc1ccc(C(c2cc3c(cc2O)OCO3)n2ccnc2)cc1
InChIKey: SLZWZNUKPMKGCR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by Lineweaver-Burke plot in presence of NADPH
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 324.34, ALogP 2.96, HBA 6, HBD 1, PSA 65.74, QED 0.8
Compound (SMILES): O=Cc1c(Cn2ccnc2)c2cc([N+](=O)[O-])ccc2n1Cc1ccccc1
InChIKey: QEODFJMVDIPNKP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 190.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.37, ALogP 3.66, HBA 6, HBD 0, PSA 82.96, QED 0.3
Compound (SMILES): Cc1nc2ccc(Cl)c(-n3ccnc3)c2cc1CCn1ccnc1
InChIKey: IYLACPJLCQDSFP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 337.81, ALogP 3.82, HBA 5, HBD 0, PSA 48.53, QED 0.57