lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=O
InChIKey: XHDJYQWGFIBCEP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) using histone H1 as substrate by scintillation counting method
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: OQCCZKUFFXQPQV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 366.87, ALogP 5.13, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SKDWAGZYKUIFNE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 485.98, ALogP 4.93, HBA 7, HBD 1, PSA 94.28, QED 0.34
Compound (SMILES): COc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(-c2nn[nH]n2)c1
InChIKey: MZBSHUCERGHDIA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 439.48, ALogP 4.58, HBA 7, HBD 1, PSA 95.04, QED 0.38
Compound (SMILES): c1ccc2c(N3CCNCC3)cccc2c1
InChIKey: VNICFCQJUVFULD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): c1ccc2cc(N3CCNCC3)ccc2c1
InChIKey: LWLBVIFUVSUSAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity for rodent 5-hydroxytryptamine 5A receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C1CCC(=O)N1
InChIKey: KZNICNPSHKQLFF-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild type Magnetospirillum gryphiswaldense cereblon isoform 4 by FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 99.09, ALogP -0.58, HBA 2, HBD 1, PSA 46.17, QED 0.41
Compound (SMILES): CCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: WBWGCWQURVZTRH-ZJUUUORDSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 287.37, ALogP 1.94, HBA 4, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CNC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: SNAUIRUFYKOBGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 329.4, ALogP 3.89, HBA 3, HBD 3, PSA 83.37, QED 0.8
Compound (SMILES): CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: DMHPPEKTDQSHDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 345.47, ALogP 4.36, HBA 3, HBD 3, PSA 70.23, QED 0.77
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: JPJNJAFDFQKIIR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 477.61, ALogP 5.31, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: AEXVRZSWDPHQBS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.58, ALogP 4.92, HBA 3, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): Oc1ccc2c(Cc3ccc(CN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIKey: TYZCWXYVTGAWDO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 512.72, ALogP 6.94, HBA 5, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIKey: MIGQQNQBSBENQE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 542.75, ALogP 6.94, HBA 6, HBD 1, PSA 45.17, QED 0.24
Compound (SMILES): CCCCc1nn(-c2c(Cl)cccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: ZEJZITXXPIVLML-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 635.57, ALogP 6.52, HBA 7, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): CCCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: ALLARHNKZGMVPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 374.51, ALogP 5.56, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Mu opioid receptor using [3H]naltrexone as radioligand
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: ZDXPIQOYIVXXTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.48, ALogP 5.17, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): COC(=O)c1sc(N)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: GHCLIKYFSSZIKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 305.36, ALogP 3.07, HBA 5, HBD 3, PSA 93.45, QED 0.76
Compound (SMILES): CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
InChIKey: YITSCMGHJOGUNC-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 601.71, ALogP 1.01, HBA 8, HBD 6, PSA 209.31, QED 0.12
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)cc1
InChIKey: NGJVQDDXILMUHF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JVOGASLNIGJLLS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 634.68, ALogP 6.23, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(F)cc1
InChIKey: HPSDDURLAUPPKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 350.42, ALogP 4.62, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C(C)C)cc1
InChIKey: PQTWGGVNWSFUCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.52, ALogP 5.17, HBA 3, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: SLLRTIDVVLMIDX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.38, ALogP 4.32, HBA 4, HBD 2, PSA 80.57, QED 0.82
Compound (SMILES): COC(=O)COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: KQRWSGZWFDFNBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 404.49, ALogP 4.33, HBA 6, HBD 2, PSA 93.73, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: KRVMLPUDAOWOGN-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 228.29, ALogP 2.55, HBA 2, HBD 2, PSA 37.05, QED 0.83
Compound (SMILES): COCCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: DKCJPCKZQBUQPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 390.51, ALogP 4.8, HBA 5, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N(C)C
InChIKey: WWVOLAXACGYVCQ-CLJLJLNGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.65, ALogP 2.84, HBA 4, HBD 5, PSA 122.12, QED 0.21
Compound (SMILES): CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIKey: KIOKYWNVHYEPOP-JWQCQUIFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 502.62, ALogP 2.5, HBA 4, HBD 6, PSA 130.91, QED 0.19
Compound (SMILES): Clc1ccc2ccc(COc3ccc(OCc4ccccc4Cc4nnn[nH]4)cc3)nc2c1
InChIKey: CFOGMFANYLGVOW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 457.92, ALogP 5.15, HBA 6, HBD 1, PSA 85.81, QED 0.35
Compound (SMILES): Clc1ccc2ccc(/C=C/c3ccc(OCc4ccccc4Cc4nnn[nH]4)cc3)nc2c1
InChIKey: MSFARNRRDBGRCG-VZUCSPMQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 453.93, ALogP 5.74, HBA 5, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): O=C(O)c1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1
InChIKey: AHUWRVUAJPFGPN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.42, ALogP 5.09, HBA 4, HBD 1, PSA 68.65, QED 0.48
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(C2CCCc3ccccc32)cc1
InChIKey: LNMZEKFOSDKWOA-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.36, ALogP 3.38, HBA 3, HBD 1, PSA 71.44, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XRURHRUDSRBRSG-YHUYYLMFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 579.62, ALogP -4.08, HBA 8, HBD 8, PSA 256.22, QED 0.09
Compound (SMILES): CCCCCC#Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: PYCLMAJRHLLHNO-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was evaluated for its affinity towards cannabinoid receptor 1 (CB1) in rat brain
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 338.49, ALogP 5.93, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): O=C1CCCC1
InChIKey: BGTOWKSIORTVQH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 233.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 84.12, ALogP 1.13, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BDKPVZLOOWYKEV-GIQPFHSMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 492.6, ALogP 2.67, HBA 6, HBD 3, PSA 139.57, QED 0.26
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)Cc2ccccc2)cc1
InChIKey: HVIDQSDPDWZVHO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 648.71, ALogP 6.16, HBA 7, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CCCCCCCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nn(-c3ccccc3C(F)(F)F)c2=O)cc1
InChIKey: FEZRQMGQHANOOE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 656.77, ALogP 7.28, HBA 7, HBD 1, PSA 103.06, QED 0.14
Compound (SMILES): CCCCC=O
InChIKey: HGBOYTHUEUWSSQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 86.13, ALogP 1.38, HBA 1, HBD 0, PSA 17.07, QED 0.37
Compound (SMILES): COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccccc1
InChIKey: CQZBLBGYSXMACD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 315.37, ALogP 3.74, HBA 3, HBD 3, PSA 83.22, QED 0.75
Compound (SMILES): COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: VIENLGCYYZNARY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.25, ALogP 5.31, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: LEOPIANEXZTGSQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 601.13, ALogP 5.86, HBA 7, HBD 1, PSA 103.06, QED 0.22
Compound (SMILES): c1nc(CC2CCNCC2)c[nH]1
InChIKey: MCNGUYXRBCIGOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): N[C@H](/C=C/[C@@H]1C[C@H]1c1c[nH]cn1)CC1CCCCC1
InChIKey: QHEKYWAITJJNLH-ZQXYTJGRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity of compound against Histamine H3 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 259.4, ALogP 3.37, HBA 2, HBD 2, PSA 54.7, QED 0.8
Compound (SMILES): CCCCc1nn(CC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: GHBYHMXNLNDBNI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor type 1
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 560.72, ALogP 5.27, HBA 7, HBD 1, PSA 103.06, QED 0.28
Compound (SMILES): CC(C)CCc1nc2c([nH]1)N1C[C@@H](C(C)C)N=C1N(C)C2=O
InChIKey: PRRORJQLOIUMEE-NSHDSACASA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 303.41, ALogP 2.28, HBA 4, HBD 1, PSA 64.59, QED 0.93
Compound (SMILES): c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2nn[nH]n2)c1
InChIKey: BTNKCEIKEDQJMC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.48, ALogP 4.48, HBA 7, HBD 1, PSA 95.04, QED 0.36
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCCc3ccncc3)cc2)cc1
InChIKey: OITKKKCAABDOLP-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.48, ALogP 4.31, HBA 5, HBD 1, PSA 84.33, QED 0.25
Compound (SMILES): c1cc(OCc2ccc(-c3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: AWHSQBQAQBXRMH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 409.45, ALogP 4.57, HBA 6, HBD 1, PSA 85.81, QED 0.42
Compound (SMILES): COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: SPUOFEJMADFXOV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.25, ALogP 5.31, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): O=C(O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc1
InChIKey: UWJYISOBKQTNTQ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.42, ALogP 5.09, HBA 4, HBD 1, PSA 68.65, QED 0.48
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCN1
InChIKey: GXIDPNDXYSCSAI-NODVFIEMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 557.7, ALogP 2.36, HBA 5, HBD 7, PSA 156.93, QED 0.15
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: DHUWQDDHNRXGHO-AVGNSLFASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity of compound against Histamine H3 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.34, ALogP 0.95, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): c1cc(COc2ccc(-c3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: XMGVEHYWTGSGLB-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 409.45, ALogP 4.57, HBA 6, HBD 1, PSA 85.81, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
InChIKey: AOGYJTPQNKQETC-KCHLEUMXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radioligand to CCKA in mouse pancreatic membranes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 635.76, ALogP 3.45, HBA 6, HBD 6, PSA 178.72, QED 0.15
Compound (SMILES): C[C@H](NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1)C(=O)NCCc1ccccc1
InChIKey: POTPSEYTYFJVAU-QWMSRCPPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radioligand to CCKA in mouse pancreatic membranes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.56, ALogP 2.9, HBA 3, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): c1ccc2nc(COc3ccc(OCc4ccc(Cc5nnn[nH]5)cc4)cc3)ccc2c1
InChIKey: GTBAXPIVLNRIOG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 423.48, ALogP 4.5, HBA 6, HBD 1, PSA 85.81, QED 0.4
Compound (SMILES): N#CCCCOc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: LBPARAKBMXNFQC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 301.77, ALogP 4.6, HBA 3, HBD 0, PSA 42.25, QED 0.7
Compound (SMILES): c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(Cc2nnn[nH]2)c1
InChIKey: FYEPTRMAXPQQGA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.48, ALogP 4.5, HBA 6, HBD 1, PSA 85.81, QED 0.4
Compound (SMILES): c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIKey: JELDFLOBXROBFH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.48, ALogP 4.5, HBA 6, HBD 1, PSA 85.81, QED 0.4
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: HXUFSIDDYWPGJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 346.45, ALogP 4.78, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): c1cc(OCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: WLGCQGMQMAOULL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.45, ALogP 4.57, HBA 6, HBD 1, PSA 85.81, QED 0.42
Compound (SMILES): COc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(-c2nn[nH]n2)c1
InChIKey: HFGOVEVZKVGHAL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.48, ALogP 4.58, HBA 7, HBD 1, PSA 95.04, QED 0.38
Compound (SMILES): c1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2nnn[nH]2)c1
InChIKey: NQAITYPUGLSMOL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 423.48, ALogP 4.5, HBA 6, HBD 1, PSA 85.81, QED 0.4
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: STGLMTTUJPJBAX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 351.18, ALogP 3.81, HBA 3, HBD 1, PSA 71.44, QED 0.49
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCC3(O)COc4ccccc4OC3)cc2)cc1
InChIKey: UEOJQYVDBAHYRQ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 478.52, ALogP 3.87, HBA 7, HBD 2, PSA 110.13, QED 0.22
Compound (SMILES): CC1=C(/C=C/C(=O)CC(=O)C(=O)O)C(C)(C)CCC1
InChIKey: AXQPRGAJSFUBRE-VOTSOKGWSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 264.32, ALogP 2.68, HBA 3, HBD 1, PSA 71.44, QED 0.47
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(CCCN4c5cccc6cccc(c56)S4(=O)=O)CC3)c2c1
InChIKey: FNHGKJPJDDUZIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.6, ALogP 5.02, HBA 4, HBD 1, PSA 65.64, QED 0.43
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: VZOLLFUDQJZBBU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 478.02, ALogP 5.66, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: BWNZLYUMFNUWCY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 461.56, ALogP 5.15, HBA 3, HBD 1, PSA 56.41, QED 0.45
Compound (SMILES): Fc1ccc(CC2CCN(CCCCc3ccccc3)CC2)cc1
InChIKey: IRGZWLDYGVCLNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.47, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): c1ccc(CCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: JWQSCIOWKPWNLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 307.48, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: ISJIQGWBYGTCGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.56, ALogP 4.23, HBA 4, HBD 1, PSA 58.1, QED 0.49
Compound (SMILES): c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: FKVJGSPOLUAUNN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.43, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc(CCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: LGXNYFAERISAHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 353.51, ALogP 5.83, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): COCc1cc(OCc2cccc(Cl)c2)ccc1OCCCC#N
InChIKey: MORIUDYVMZFNAH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.83, ALogP 4.75, HBA 4, HBD 0, PSA 51.48, QED 0.62
Compound (SMILES): O=C(OC1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12
InChIKey: QNWYGZSLSMZTIQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 305.76, ALogP 2.47, HBA 4, HBD 1, PSA 58.22, QED 0.87
Compound (SMILES): c1cc(COc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: KOXHPVHOZNZZSJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 409.45, ALogP 4.57, HBA 6, HBD 1, PSA 85.81, QED 0.42
Compound (SMILES): O=CC1CCCCCCCC1
InChIKey: MFLOBVLWSDCWSS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 154.25, ALogP 2.94, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): c1ccc(OCc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIKey: MIYCVNSXYWJAQH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 439.48, ALogP 4.48, HBA 7, HBD 1, PSA 95.04, QED 0.36
Compound (SMILES): c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2nn[nH]n2)c1
InChIKey: JEIMFLGAWUTGMF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 409.45, ALogP 4.57, HBA 6, HBD 1, PSA 85.81, QED 0.42
Compound (SMILES): COC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2nn[nH]n2)c1
InChIKey: SSPUCOWJOYUIGO-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.51, ALogP 4.27, HBA 9, HBD 1, PSA 121.34, QED 0.28
Compound (SMILES): c1cc(OCc2ccc(OCc3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: LRHAGGWPAYKDOL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 439.48, ALogP 4.48, HBA 7, HBD 1, PSA 95.04, QED 0.36
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-n2c(-c3ccccc3)cc3ccccc32)cc1
InChIKey: GFMMCNGHORJLEH-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: In vitro inhibition of porcine Glycolate oxidase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.4, ALogP 4.52, HBA 4, HBD 1, PSA 76.37, QED 0.3
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(=O)C(C)C)cc1
InChIKey: QUPLREUGICSPAY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor type 1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 628.67, ALogP 5.14, HBA 8, HBD 1, PSA 120.13, QED 0.23
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(=O)C(F)(F)F)cc1
InChIKey: HYMSVJNRMBHIBK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor type 1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 654.59, ALogP 5.05, HBA 8, HBD 1, PSA 120.13, QED 0.19
Compound (SMILES): CCCCc1nn(CC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XWUOBJXGWLLBPU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 445.57, ALogP 4.33, HBA 7, HBD 1, PSA 94.28, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cccc2C(=O)NO)cc1
InChIKey: IUPDLWWZWJCNBN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 388.45, ALogP 2.34, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: WRHKYIREOIGMLR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 427.52, ALogP 5.38, HBA 2, HBD 1, PSA 39.34, QED 0.46
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(CC2=CCc3ccccc32)CC1
InChIKey: LUENHUWMNYJIAU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.6, ALogP 5.09, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2cc3cc(F)ccc3[nH]2)CC1
InChIKey: XQGFTQNMDVGUBZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.58, ALogP 4.92, HBA 3, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCN(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: VDYVPBAJQCJILV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.57, ALogP 3.79, HBA 4, HBD 1, PSA 59.65, QED 0.49
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity towards human CRTH2 receptor expressed in CHO cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(C(=O)C(C)C)CC1)CC2
InChIKey: LGEAAKLZEDQCKA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.42, ALogP 2.48, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCCCC(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1
InChIKey: IMAGNVIQYBEOGL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: In vitro receptor binding at MT1 (Melatonin) receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.45, ALogP 3.02, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CN1C2CCCC1CC(OC(=O)c1cc(Cl)cc3[nH]cnc13)C2
InChIKey: AJBPRZPQPZEFBX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 333.82, ALogP 3.39, HBA 4, HBD 1, PSA 58.22, QED 0.86
Compound (SMILES): O=C(OC1CN2CCC1CC2)c1cccc2[nH]cnc12
InChIKey: GWWYTCNQOVHBHJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 271.32, ALogP 1.81, HBA 4, HBD 1, PSA 58.22, QED 0.85
Compound (SMILES): C(=C/c1ccc2ccccc2n1)\c1ccc(OCc2ccccc2Cc2nnn[nH]2)cc1
InChIKey: TXICNZATMSLKCW-UKTHLTGXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 419.49, ALogP 5.09, HBA 5, HBD 1, PSA 76.58, QED 0.4
Compound (SMILES): CCCc1cc(Cl)c2oc(Cc3ccc(OC)cc3OC)c(C)c2c1O
InChIKey: BWWMVYKSGSZHEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.86, ALogP 5.66, HBA 4, HBD 1, PSA 51.83, QED 0.6
Compound (SMILES): c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2OCc2nn[nH]n2)c1
InChIKey: BFFVXDAFIQWXFI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.48, ALogP 4.48, HBA 7, HBD 1, PSA 95.04, QED 0.36