lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ZZRVIJZHPSFBMK-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 581.63, ALogP -3.52, HBA 10, HBD 9, PSA 256.15, QED 0.16
Compound (SMILES): CN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: IRLBHQXMZHCSMJ-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 595.66, ALogP -3.26, HBA 10, HBD 9, PSA 242.16, QED 0.16
Compound (SMILES): CCN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: DQTLFRUYXNXMTE-CWBXHPNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 609.69, ALogP -2.87, HBA 10, HBD 9, PSA 242.16, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=S)NCCC[C@@H](C(N)=O)NC1=O
InChIKey: TYGXDGVBYMGILQ-KTBGKDHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 767.95, ALogP -0.87, HBA 9, HBD 10, PSA 258.9, QED 0.14
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UVKLAINVJNUJNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 498.64, ALogP 5, HBA 9, HBD 4, PSA 126.8, QED 0.28
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1
InChIKey: HNEQZMGSDQWZIS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at NPY-Y2 receptor in human KAN-TS cell membranes assessed as inhibition of PYY-stimulated [35S]GTPgammaS binding preincubated for 30 mins prior to [35S]GTPgammaS-treatment measured after 1 hr
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 506.62, ALogP 5.55, HBA 5, HBD 1, PSA 78.68, QED 0.43
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
InChIKey: TUKLXCGXWVALDB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at NPY-Y2 receptor in human KAN-TS cell membranes assessed as inhibition of PYY-stimulated [35S]GTPgammaS binding preincubated for 30 mins prior to [35S]GTPgammaS-treatment measured after 1 hr
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.58, ALogP 5.21, HBA 5, HBD 3, PSA 99.5, QED 0.42
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
InChIKey: HHXQMLIHQFHIJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at NPY-Y2 receptor in human KAN-TS cell membranes assessed as inhibition of PYY-stimulated [35S]GTPgammaS binding preincubated for 30 mins prior to [35S]GTPgammaS-treatment measured after 1 hr
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.64, ALogP 5.94, HBA 5, HBD 2, PSA 90.71, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) after 60 mins
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIKey: WCWSTNLSLKSJPK-LKFCYVNXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 BAL integrase strand transfer activity
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 405.36, ALogP 0.96, HBA 6, HBD 2, PSA 100.87, QED 0.79
Compound (SMILES): COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F
InChIKey: YHNQBDQWYZKMDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 481.35, ALogP 5.08, HBA 6, HBD 0, PSA 66.24, QED 0.37
Compound (SMILES): Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21
InChIKey: BMAIGAHXAJEULY-UKTHLTGXSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Cell based replicon assay, genotype 1b
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 653.58, ALogP 6.85, HBA 7, HBD 2, PSA 114.93, QED 0.19
Compound (SMILES): CCC(CC)(c1ccc(N)c(C)c1)c1ccc(O)c(C)c1
InChIKey: VPXDZYWOCIIVMM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 283.42, ALogP 4.7, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): CC[Si](CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: OVIZTZNSIRDYRY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 300.47
Compound (SMILES): Cc1cc(Cc2ccc(O)c(C)c2)ccc1O
InChIKey: MIFGCULLADMRTF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.31, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: PFMFCIKSWIKOSS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 284.4, ALogP 4.82, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: FVGZXPPPHOJKSK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 312.45, ALogP 5.6, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): CCCCC(CCCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: GJWYBRFLOIAJTI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 340.51, ALogP 6.38, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Cc1cc(C2(c3ccc(O)c(C)c3)CCCCC2)ccc1O
InChIKey: SVOBELCYOCEECO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.41, ALogP 4.96, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CCc1cc(C(CC)(CC)c2ccc(O)c(CC)c2)ccc1O
InChIKey: LBBSDRXAUYZVHL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.45, ALogP 5.33, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CCCC(CCC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: MLDIQALUMKMHCC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 284.4, ALogP 4.98, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CCCCC(CCCC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: WTZJRGZLBBRGOT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 312.45, ALogP 5.76, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1
InChIKey: PSOCDUJGKMWABA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.51, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.61
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCCN)c1C)C(=O)N2
InChIKey: WFSXNVACVURYIG-GDNBJRDFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 2.21, HBA 4, HBD 4, PSA 109.24, QED 0.46
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)CCN)C3)C(=O)N2
InChIKey: OFUBWOTWQPAEDG-SXGWCWSVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.42, ALogP 1.75, HBA 4, HBD 3, PSA 100.45, QED 0.72
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(C)=O)C3)C(=O)N2
InChIKey: XCJXNMGPLVXHMC-PXNMLYILSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.38, ALogP 2.42, HBA 3, HBD 2, PSA 74.43, QED 0.83
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)c1cnoc1C)C3)C(=O)N2
InChIKey: CNYOFMNBFMTOHX-IUXPMGMMSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 404.43, ALogP 3.01, HBA 5, HBD 2, PSA 100.46, QED 0.65
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCN(C)CC1)C3)C(=O)N2
InChIKey: AVQNZSIEXOYAGE-UNOMPAQXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.5, ALogP 2.24, HBA 4, HBD 2, PSA 80.91, QED 0.73
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: RKGQENOGQBXEPA-WQRHYEAKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.46, ALogP 2.33, HBA 4, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c3c(c1Cl)CN(C(C)=O)CC3)C(=O)N2
InChIKey: JCFYYOOCRKTOGG-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 371.82, ALogP 3.07, HBA 3, HBD 2, PSA 74.43, QED 0.8
Compound (SMILES): O=C1Nc2ccc(C(F)(F)F)cc2/C1=C/c1cc2c([nH]1)CCN(C(=O)N1CCOCC1)C2
InChIKey: CJWIBINTCNTMJT-BOPFTXTBSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 446.43, ALogP 3.34, HBA 3, HBD 2, PSA 77.67, QED 0.66
Compound (SMILES): CN1CCC(Nc2ccc3c(c2)/C(=C/c2cc4c([nH]2)CCN(C(=O)N2CCOCC2)C4)C(=O)N3)CC1
InChIKey: WQTDKOSNNMUDQK-KQWNVCNZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.61, ALogP 2.82, HBA 5, HBD 3, PSA 92.94, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: CPHGZDSYMREPNQ-UNOMPAQXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 435.48, ALogP 2.28, HBA 4, HBD 3, PSA 106.77, QED 0.63
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(OC(C)C)cc43)cc2C1
InChIKey: BUMVKPFMQPYNEV-NVMNQCDNSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.43, ALogP 3.2, HBA 3, HBD 2, PSA 74.43, QED 0.82
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C(F)(F)F)cc43)cc2C1
InChIKey: OQBJXGADOAMRSR-NVNXTCNLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 375.35, ALogP 3.43, HBA 2, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C#N)cc43)cc2C1
InChIKey: OUDNHJQPMQFCDI-PXNMLYILSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.36, ALogP 2.28, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2C1
InChIKey: FWXNEFMIRVAQLN-CHHVJCJISA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.35, ALogP 2.32, HBA 4, HBD 2, PSA 108.34, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: RHYDNPBESMLDTF-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.38, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-NQIIRXRSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-GHTZIAJQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-RXVVDRJESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-WIYYLYMNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): O=C1NCCc2nc(C#Cc3ccccc3)sc21
InChIKey: WZLVLKNPYINXHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 254.31, ALogP 1.83, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CN1CCc2nc(C#Cc3ccccc3)sc2C1=O
InChIKey: FAYBGSLVWIDPPP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 268.34, ALogP 2.17, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1
InChIKey: CDNCNEWZGVRQRT-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.24, ALogP 3.73, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1
InChIKey: BBTMSQSMAGSWCB-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using APP Swedish mutant harboring Lys-Met/Asn-Leu mutation in beta-secretase cleavage site as substrate by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 362.79, ALogP 2.73, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCCC(N)=N1
InChIKey: WOZIINQXNVZSGZ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type human APP assessed as reduction in amyloid beta40 level after 18 to 20 hrs by AlphaLISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.82, ALogP 3.12, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)C[C@H]2COC1
InChIKey: HOPLUAKMYRGQPD-YPMLDQLKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type human APP assessed as reduction in amyloid beta40 level after 18 to 20 hrs by AlphaLISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 374.8, ALogP 2.73, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): COc1ccc(C(/C=C/CN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: RNLUGOUUDNQOGZ-AVDOZPHPSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of GABA uptake at murine BGT-1 expressed in HEK293 cells
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 501.62, ALogP 5.4, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: KGKKAPCPGKWGNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 567.57, ALogP 6.32, HBA 10, HBD 3, PSA 183.04, QED 0.15
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: ZMQAYSHYLVAIDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 522.57, ALogP 6.41, HBA 8, HBD 3, PSA 139.9, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: WQIKRJDLIIEKAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 507.6, ALogP 5.67, HBA 8, HBD 5, PSA 148.8, QED 0.19
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: SHTNULLAAVPXRC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(-c2cccc(NC(=O)OCC3c4ccccc4-c4ccccc43)c2)n1
InChIKey: IMPDDAQPTHVPIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 729.85, ALogP 9.44, HBA 9, HBD 5, PSA 161.11, QED 0.1
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1
InChIKey: PHACWCVXLRRZGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 563.67, ALogP 6.43, HBA 8, HBD 5, PSA 151.88, QED 0.14
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1
InChIKey: WIVSUJLYDAGUDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 620.76, ALogP 6.36, HBA 9, HBD 5, PSA 155.12, QED 0.11
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5cccc(N)c5)cc4)c3c2)CC1
InChIKey: SIXVDPYFTBZLMQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 661.81, ALogP 5.66, HBA 10, HBD 5, PSA 158.36, QED 0.13
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(NC(=O)CCN5CCOCC5)cc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: HURVYTRTFBZJAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 648.77, ALogP 5.74, HBA 10, HBD 5, PSA 164.35, QED 0.13
Compound (SMILES): CC(C)Oc1nc(C2CCNCC2)ncc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: UAVBPSVJXCTZOC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 546.1, ALogP 4.84, HBA 10, HBD 3, PSA 131.02, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCO)CC1
InChIKey: IFFBVWMQEXWQPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 602.2, ALogP 6.07, HBA 9, HBD 3, PSA 116.68, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CN(C)C)CC1
InChIKey: ADAQBVKANMBBGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 643.25, ALogP 6.16, HBA 9, HBD 2, PSA 116.76, QED 0.25
Compound (SMILES): Cc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: UARGTPGGYPAFBV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 551.76, ALogP 6.36, HBA 8, HBD 2, PSA 96.45, QED 0.32
Compound (SMILES): CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: PIBITIKJRIGPID-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of phosphorylated FGFR2 (406 to 821 residues) (unknown origin) using 5-Fluo-Ahx-EEPLYWSFPAKKKCONH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 4433 nM (pChEMBL 5.349999904632568)
Descriptors: MW 642.27, ALogP 5.8, HBA 10, HBD 2, PSA 102.93, QED 0.28
Compound (SMILES): CC(C)Oc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: ZEURXJJLFFSRDT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 544.12, ALogP 6.05, HBA 8, HBD 3, PSA 105.24, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC2CCC2)cc1C1CCNCC1
InChIKey: KZXIZEAAKHQALQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 570.16, ALogP 6.51, HBA 8, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: NBMMGFKSCSDKBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 572.18, ALogP 6.7, HBA 8, HBD 2, PSA 96.45, QED 0.29
Compound (SMILES): CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NCC2Cc3ccc(Cl)cc3C2)CC1
InChIKey: UQBHXZLKMLKWPT-WKRVNPTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 472.46, ALogP 6.06, HBA 4, HBD 2, PSA 50.08, QED 0.47
Compound (SMILES): CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIKey: OKRHAYBIIRGRNK-OFAXGOBFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.03, ALogP 5.28, HBA 5, HBD 2, PSA 73.87, QED 0.54
Compound (SMILES): Cc1nc2cc(F)ccc2n1[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIKey: KQTXWKJKIOAAAJ-OFAXGOBFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH peptide from human MCHR1 expressed in CHOK1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.52, ALogP 4.84, HBA 4, HBD 1, PSA 53.64, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: HQXLJEBXFZNYOC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 522.57, ALogP 6.41, HBA 8, HBD 3, PSA 139.9, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc(N)c2)n1
InChIKey: VAPRWSMRTJIVDQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c1
InChIKey: PKKUTJIJUWHKTD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 3037 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.86, ALogP 6.27, HBA 5, HBD 4, PSA 104.96, QED 0.26
Compound (SMILES): COc1ccc2c(=O)c3cccc(CN4CCN(c5ccccc5OC)CC4)c3oc2c1.Cl
InChIKey: SVYBDDOLOQRJPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 2182 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.5, ALogP 4.29, HBA 6, HBD 0, PSA 55.15, QED 0.44
Compound (SMILES): COc1ccc2c(=O)c3cc(CN4CCN(c5ccccc5OC)CC4)ccc3oc2c1.Cl
InChIKey: AXFJMHXYBNQVLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 430.5, ALogP 4.29, HBA 6, HBD 0, PSA 55.15, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(S(=O)(=O)O)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: VCBOOPKKNOXUFP-WANRRHMFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A1 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 609.06, ALogP 1.77, HBA 10, HBD 5, PSA 179.56, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cnn(-c2ncccc2C(F)(F)F)c1C
InChIKey: ZZZJRULMCGMYRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.43, ALogP 4.05, HBA 5, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cccnc2)s1
InChIKey: ZLBVVUMOZWDVAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to human p38alpha expressed in Escherichia coli by surface plasmon resonance analysis
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 377.47, ALogP 4.26, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): COc1cc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1
InChIKey: ARWNSSJFJLNQOG-AATRIKPKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 36040 nM (pChEMBL 4.440000057220459)
Descriptors: MW 404.51, ALogP 5.26, HBA 5, HBD 2, PSA 53.96, QED 0.5
Compound (SMILES): CN(C)c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1
InChIKey: GYDUDZPNGRTASE-ONEGZZNKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.46, ALogP 4.65, HBA 5, HBD 4, PSA 75.96, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: ASXVEBPEZMSPHB-YJBOKZPZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant human cathepsin D (400 residues) expressed in CHO cells using 5-FAM/QXL 520 FRET peptide as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.42, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: XLLVCULLOGKYOO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein interaction with FAM-labeled Nrf2 peptide after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.58, ALogP 4.46, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIKey: VHZYXGNZMRAFNP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to P2Y12 receptor (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.99, ALogP 2.37, HBA 9, HBD 1, PSA 132.7, QED 0.62
Compound (SMILES): CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: AQTLNSKLZWRJEV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.33, ALogP 0.99, HBA 9, HBD 2, PSA 117.23, QED 0.81
Compound (SMILES): Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBUOSAKACWCALS-IOOJMYGHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 570.53, ALogP 5.49, HBA 5, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): O=c1oc2ccccc2c2c1cnn2-c1ccccc1
InChIKey: FCEYJZUAYRXKOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.13, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: TVTXCJFHQKSQQM-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin)
Measurement: Kd = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 616.49, ALogP 6.94, HBA 5, HBD 3, PSA 111.45, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(Br)c1
InChIKey: GJRBIABNOIMWTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 403.69, ALogP 2.93, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(Br)c1
InChIKey: IMNAZTLPVPEWJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 448.14, ALogP 3.04, HBA 3, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)cc1
InChIKey: QJKVEKPUZJABLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 399.27, ALogP 2.29, HBA 4, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2)cc1
InChIKey: ZWWUPCWWOVRNDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 322.36, ALogP 1.33, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: ITMKYTFEDWQHSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 338.82, ALogP 1.85, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2Br)cc1
InChIKey: MPWAZGCSYGMTMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 383.27, ALogP 1.96, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WETAEZHEJUPLKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 334.4, ALogP 1.2, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(F)cc2)cc1
InChIKey: JGCHJYBPEZRKBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 336.39, ALogP 1.37, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2Br)cc1
InChIKey: KVOCNGDMORDPPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 397.29, ALogP 2, HBA 3, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccc(F)cc2)s1
InChIKey: IWCORHPCOLHGPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 316.34, ALogP 0.51, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccc(Cl)cc2)s1
InChIKey: IFRBJROFIFHRBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 332.79, ALogP 1.02, HBA 6, HBD 2, PSA 115.04, QED 0.81
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccccc2Br)s1
InChIKey: IDIYEHMJGWCWOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 377.25, ALogP 1.13, HBA 6, HBD 2, PSA 115.04, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: DFEXODLDSRVQHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 328.38, ALogP 0.38, HBA 7, HBD 2, PSA 124.27, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: POUHLCQEYWVCGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 308.33, ALogP 1.65, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: USKDWCPNOSFAFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 324.79, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)cc1
InChIKey: FCCAEBGOBZCBEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 369.24, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QEYSHHQUCRXTNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 320.37, ALogP 1.52, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(F)c1
InChIKey: TWVZAKBBISIFKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 326.32, ALogP 1.79, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(F)c1
InChIKey: BVQQQSDIXFJTQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 342.78, ALogP 2.31, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(F)c1
InChIKey: YKNOQTHFSZLRAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 387.23, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)cc1
InChIKey: FLABLHJUVZYKID-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 338.36, ALogP 1.66, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(Cl)c1
InChIKey: AATZUTDBJZAJGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 342.78, ALogP 2.31, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(Cl)c1
InChIKey: MRESXFBRGBARJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 359.23, ALogP 2.82, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(Cl)c1
InChIKey: PQEGPZMUFAJBNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 403.69, ALogP 2.93, HBA 3, HBD 2, PSA 89.26, QED 0.82