lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(N)=O)n1
InChIKey: YKZDEDYDPGYMCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49185
Assay: Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induced cJun phosphorylation after 30 mins
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 527, ALogP 3.05, HBA 8, HBD 1, PSA 134.12, QED 0.35
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2[nH]cnc12)N1CCCCC1
InChIKey: JQQXYXDJMMLNMI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8S from human CCK2R
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.36, ALogP 3.75, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncco4)c4ccccc43)CC2)C(C)C)c1
InChIKey: KASWPDSWITZTPK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 518.66, ALogP 5.29, HBA 8, HBD 0, PSA 74.66, QED 0.28
Compound (SMILES): C=C1[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H](O)[C@H]1CO
InChIKey: REGXGANNNMTWAW-ZQNVIIHSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P50250
Assay: Inhibition of Plasmodium falciparum SAHH
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 277.28, ALogP -1.15, HBA 8, HBD 4, PSA 130.31, QED 0.51
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cocn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: TUJJXSMSKFHTFP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 518.66, ALogP 5.29, HBA 8, HBD 0, PSA 74.66, QED 0.28
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]
InChIKey: PWUOOJVYZQILBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): COc1c(CC(C)OC(=O)Oc2ccc(O)cc2)c2c3c(CC(C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SRJYZPCBWDVSGO-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using fluorescent AP Attophos substrate by ELISA analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 790.77, ALogP 6.98, HBA 14, HBD 3, PSA 193.58, QED 0.05
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): COc1c(CC(C)OC(=O)Oc2ccc(O)cc2)c2c3c(CC(C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SRJYZPCBWDVSGO-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-Catenin/GST-tagged TCF4 protein-protein interaction in human HCT-116 cells incubated for 24 hrs by immunoprecipitation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 790.77, ALogP 6.98, HBA 14, HBD 3, PSA 193.58, QED 0.05
Compound (SMILES): Cn1cc(C=O)c2ccccc21
InChIKey: KXYBYRKRRGSZCX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 159.19, ALogP 1.99, HBA 2, HBD 0, PSA 22, QED 0.58
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: KNVLHSLMSJUURQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 644.79, ALogP 7.13, HBA 6, HBD 0, PSA 101.48, QED 0.18
Compound (SMILES): Cc1ccc(COC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccccc3)o2)cc1
InChIKey: PUEMREIITJHORD-ARVREXMNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 675.81, ALogP 4.14, HBA 9, HBD 3, PSA 169.59, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: BZKLWACICJITOJ-QBZCPKQRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 670.87, ALogP 4.04, HBA 7, HBD 4, PSA 159.77, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C/C=C/c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: HUFHJRLLUIRYEB-UGQJJNRESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 682.88, ALogP 4.51, HBA 7, HBD 4, PSA 159.77, QED 0.18
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)C1CC1)c1ccc(S(C)(=O)=O)cc1
InChIKey: BVJRFNKHFQRJTE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 590.77, ALogP 6.09, HBA 6, HBD 0, PSA 101.48, QED 0.25
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: YLMRCYCGLCIPMC-IERDGZPVSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.5, ALogP 4.07, HBA 5, HBD 1, PSA 67.59, QED 0.62
Compound (SMILES): Cn1cc(C(N)=O)c2ccccc21
InChIKey: UHQHFXKJFJHBAE-UHFFFAOYSA-N
Target: Steroid Delta-isomerase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P07445
Assay: Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 174.2, ALogP 1.28, HBA 2, HBD 1, PSA 48.02, QED 0.7
Compound (SMILES): Cn1cc(-c2ccoc2)c2ccccc21
InChIKey: UFMJKAKKDCGNEF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 197.24, ALogP 3.44, HBA 2, HBD 0, PSA 18.07, QED 0.58
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2c3ccccc3CN2C)CC1
InChIKey: CXNCKVKDTNIURI-XQTVSKJUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 634.24, ALogP 5.31, HBA 5, HBD 1, PSA 59.13, QED 0.29
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1
InChIKey: NSFFFSYEDFVOOT-QVGGVDQBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 634.24, ALogP 5.01, HBA 5, HBD 2, PSA 67.92, QED 0.29
Compound (SMILES): CCC(CC)(COc1ccc2cc([C@H]([C@@H](C)N(C)C)n3ccnc3)ccc2c1)C(=O)O
InChIKey: PLXKSCLQIJZCDI-JPYJTQIMSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.56, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: PVEQEQGWTRAWFX-IERDGZPVSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.49, ALogP 3.82, HBA 5, HBD 1, PSA 67.59, QED 0.63
Compound (SMILES): N[C@H](CSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: KLHVYBSLQDFBBT-HXUQBWEZSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of cobalt substituted Bacillus subtilis LuxS
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 253.28, ALogP -2.43, HBA 7, HBD 5, PSA 133.24, QED 0.37
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)CCC2(C3)NC(=O)NC2=O)N=C(c2ccccc2)c2ccccc21
InChIKey: RFBJOFDVZVAQMZ-CTLOQAHHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 522.57, ALogP 2.72, HBA 5, HBD 4, PSA 132, QED 0.39
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: AXTGDADPVWGFHK-SANMLTNESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 576.58, ALogP 4.45, HBA 5, HBD 2, PSA 102.8, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: DTYAISJWGQJWJI-HHHXNRCGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 726.47, ALogP 5.28, HBA 7, HBD 3, PSA 114.17, QED 0.25
Compound (SMILES): Cc1cc(C(=O)N(Cc2cccc(-c3cc(C(C)(C)C#N)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)no1
InChIKey: PXYPUNRFIKKXFX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.67, ALogP 6.25, HBA 7, HBD 0, PSA 117.16, QED 0.23
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3ccncc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: XVFXPIPTQRSUTA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 445.54, ALogP 4.83, HBA 5, HBD 1, PSA 89.02, QED 0.48
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N1CCCC1
InChIKey: YVRFLLOKSKSKOM-JPYJTQIMSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.54, ALogP 4.6, HBA 5, HBD 1, PSA 67.59, QED 0.58
Compound (SMILES): CCN(C)[C@H](C)[C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
InChIKey: IVTCSKRCJOCTBF-DVECYGJZSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 435.57, ALogP 4.99, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): Cn1c(=O)cc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: KXJVMFXTTSRQMV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.97, ALogP 5.42, HBA 4, HBD 1, PSA 37.27, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)n1
InChIKey: CQECFJNZZPYKHL-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.89, ALogP 3.84, HBA 5, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QIGAIOOPCCZYDO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 540.69, ALogP 6.23, HBA 5, HBD 1, PSA 103.16, QED 0.3
Compound (SMILES): CCN1CCC(O)C(N2CCN(c3ccccc3)CC2)C1
InChIKey: MOJBFVLAVMSCRC-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.42, ALogP 1.26, HBA 4, HBD 1, PSA 29.95, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCN(c3cn[nH]c3-c3cc(Cl)c(O)cc3O)CC2)cc1
InChIKey: BDFJIEMVNDLSTB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 by fluorescence polarization assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 462.96, ALogP 2.87, HBA 7, HBD 3, PSA 109.76, QED 0.53
Compound (SMILES): CC(C)N(C)[C@H](C)[C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
InChIKey: MYLJXYCXVOMQPS-NLFFAJNJSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 449.6, ALogP 5.38, HBA 5, HBD 1, PSA 67.59, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: NUVSGXIVCJBRBF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 449.51, ALogP 3.3, HBA 6, HBD 3, PSA 109.78, QED 0.38
Compound (SMILES): O=C(O)c1ccncc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: GDTIPNINUYSPCT-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 411.89, ALogP 3.84, HBA 5, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): CCCC1(CC(=O)O)CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ZEEOITWZGLZPFQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 305.8, ALogP 4.67, HBA 1, HBD 2, PSA 53.09, QED 0.86
Compound (SMILES): CCCC1(CC(=O)O)CCCc2c1[nH]c1cc(F)cc(F)c21
InChIKey: AFDTUDKFSMWIAU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 307.34, ALogP 4.3, HBA 1, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): CCCC1(C(=O)O)CCc2c1[nH]c1c(C)cc(F)c(C#N)c21
InChIKey: NNMAGWLGRCCEIE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 300.33, ALogP 3.56, HBA 2, HBD 2, PSA 76.88, QED 0.91
Compound (SMILES): COc1cc(/C=C/c2ccccc2O)cc(OC)c1
InChIKey: NSIZYZYQIQDNNW-BQYQJAHWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(N)cc3)c2)n1
InChIKey: NRJVXWGTVFBQQY-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 507.68, ALogP 4.62, HBA 8, HBD 3, PSA 119.98, QED 0.2
Compound (SMILES): CCCCC1(C(=O)O)CCc2c1[nH]c1c(C)cc(F)c(C#N)c21
InChIKey: PJCITKIXTABVGF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.36, ALogP 3.95, HBA 2, HBD 2, PSA 76.88, QED 0.9
Compound (SMILES): C=CCC1(C(=O)O)CCc2c1[nH]c1c(C)cc(F)c(C#N)c21
InChIKey: YBEFUBSZGDRNEE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.32, ALogP 3.33, HBA 2, HBD 2, PSA 76.88, QED 0.85
Compound (SMILES): CCCC1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIKey: ZEBPOFKSMDBBIP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.2, ALogP 4.54, HBA 1, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCC(N(C)C)CC4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: DMWRASQXUSJWLX-ONLLFZDPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 602.1, ALogP 0.35, HBA 12, HBD 4, PSA 172.99, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3cccc(C(N)=O)c3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ACMGXLBBZHJYMG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 609.62, ALogP 4.44, HBA 5, HBD 1, PSA 104.02, QED 0.43
Compound (SMILES): CC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIKey: PSXCGTLGGVDWFU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 166.09, ALogP -0.21, HBA 6, HBD 0, PSA 104.74, QED 0.41
Compound (SMILES): NC(=O)c1c(CO)no[n+]1[O-]
InChIKey: IPHRXVUYWVWSTP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 159.1, ALogP -2.1, HBA 5, HBD 2, PSA 116.29, QED 0.48
Compound (SMILES): CN(C)Cc1no[n+]([O-])c1C(N)=O
InChIKey: FFDIUFQMYJWYAJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 186.17, ALogP -1.53, HBA 5, HBD 1, PSA 99.3, QED 0.58
Compound (SMILES): COC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: QESSCNMSOLRYBO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.29, ALogP 2.78, HBA 4, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): CNc1cc(-c2ccc(F)cc2)sc1C(N)=O
InChIKey: SULJIRXHWLGDPH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.3, ALogP 2.69, HBA 3, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CN(C)c1cc(-c2ccc(F)cc2)sc1C(N)=O
InChIKey: GPPHGSWSUHHEAN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 > 23500 nM (pChEMBL 4.629000186920166)
Descriptors: MW 264.32, ALogP 2.72, HBA 3, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C#N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JNOUIWYPSXNYSU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 591.61, ALogP 5.21, HBA 5, HBD 0, PSA 84.72, QED 0.4
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIKey: ASSJTMUEFHUKMJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 60 mins by Fluo-4 AM calcium flux based FLIPR assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 553.15, ALogP 4.68, HBA 4, HBD 1, PSA 86.95, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: JXYHJZWEDUROGS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.71, ALogP 3.17, HBA 2, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N
InChIKey: MQYJPACEBWKWEH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 252.73, ALogP 2.75, HBA 3, HBD 2, PSA 69.11, QED 0.86
Compound (SMILES): CNC(=O)Nc1cc(-c2ccccc2)sc1C(N)=O
InChIKey: FQHAURJASXHLTM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.33, ALogP 2.27, HBA 3, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): Cn1c(=O)nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: HLRRHIITKGDLDO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.9, ALogP 3.39, HBA 7, HBD 1, PSA 68.62, QED 0.69
Compound (SMILES): Cn1c(=O)nc(NC2CCN(Cc3ccc4ncccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: SSWQTWONAQNZGC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.94, ALogP 4.21, HBA 6, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): COC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: XJXVLMRPZYJMPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 624.63, ALogP 5.13, HBA 6, HBD 0, PSA 87.23, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(C(F)(F)F)cc1
InChIKey: NACLTILEMHZADB-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.48, ALogP 4.6, HBA 4, HBD 2, PSA 91.22, QED 0.57
Compound (SMILES): CCCCCCCCc1cccc2c1CC[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: IDVIOLNZWSXZGL-REWPJTCUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]phorbol 12,13-dibutyrate from PKC alpha-C1A
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.6, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): O=C(O)C(CCCS)Cc1ccccc1
InChIKey: QTCRNIDSGWSKLN-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 224.33, ALogP 2.64, HBA 2, HBD 2, PSA 37.3, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1CC(CCCS)C(=O)O
InChIKey: AJRYUIBEXXWDCQ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 268.33, ALogP 2.34, HBA 3, HBD 3, PSA 74.6, QED 0.66
Compound (SMILES): O=c1nc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc2n1CC(F)(F)F
InChIKey: PHCHRPWAMGPRTQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.95, ALogP 5.84, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COC(C)(C)C
InChIKey: HTRJYWNEPLFXGA-MSOLQXFVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.5, ALogP 3.15, HBA 5, HBD 2, PSA 100.45, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: BMFYRFFIWZYPGT-YADHBBJMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.51, ALogP 3.55, HBA 5, HBD 2, PSA 100.45, QED 0.58
Compound (SMILES): CCOC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: TVFMBJYYWFCDRX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.44, ALogP 4.25, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=C(O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: VHHPNELKVATLRV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.38, ALogP 3.78, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIKey: PYBROBFKUNIEPA-QHCPKHFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.64, ALogP 5.55, HBA 8, HBD 2, PSA 103.19, QED 0.23
Compound (SMILES): CCCC1(CC(=O)O)CCCc2c1[nH]c1c(F)c(F)ccc21
InChIKey: XJEROIBNFSTXHC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 307.34, ALogP 4.3, HBA 1, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): CCNC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: YYYKGWKTHWSOEJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 338.45, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCC(=O)NC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: IKJHFSQVBUKKHY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 338.45, ALogP 3.97, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCCC1(CC(=O)O)CCCc2c1[nH]c1c(F)ccc(F)c21
InChIKey: VWOOLXAZTSAODE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 307.34, ALogP 4.3, HBA 1, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: VRUYZVHIDJWWTM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 447.54, ALogP 4.45, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: ISGKPJSIGMKCEK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 548.64, ALogP 4.52, HBA 7, HBD 3, PSA 130.09, QED 0.29
Compound (SMILES): OC[C@]12C3C4C1N(Cc1ccccc1)C1C(C(N3Cc3ccccc3)[C@]1(CO)[C@H]4c1ccccc1)[C@H]2c1ccccc1
InChIKey: PTAZQROEKWBGIK-WKJCGBECSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 554.73, ALogP 5.29, HBA 4, HBD 2, PSA 46.94, QED 0.31
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-c2ccncc2)n1
InChIKey: BRATTWZIZIVAAP-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.59, ALogP 4.25, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-c2cccnc2)n1
InChIKey: RIHBGWIHAHIFQF-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 427.59, ALogP 4.25, HBA 6, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: GHWFPMGRAHZAFP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 644.69, ALogP 4.75, HBA 6, HBD 0, PSA 95.07, QED 0.37
Compound (SMILES): CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(CC)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIKey: MVDVEWINDOOKOQ-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 548.61, ALogP 5.16, HBA 8, HBD 2, PSA 103.19, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC(C(N)=O)C1
InChIKey: GVCKAAILNIXCRU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.86, ALogP 3.09, HBA 6, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): CCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1cc(OCc2ccccc2)c(O)c(OCc2ccccc2)c1
InChIKey: WJMUWEBGODGZSG-OXHAUKAOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 531.56, ALogP 4.29, HBA 8, HBD 2, PSA 120.39, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: IANDMVKFJFCVEI-HQTXQMFDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 803.06, ALogP 3.4, HBA 10, HBD 4, PSA 183.32, QED 0.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YVOYRMXNVINXII-ULSNPNCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 912.06, ALogP 1.11, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CVFWQCMVAKICGX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 584.59, ALogP 5.48, HBA 4, HBD 0, PSA 60.93, QED 0.39
Compound (SMILES): Oc1ncnc2cc(-c3ccccc3)sc12
InChIKey: XSAILWORLBSSMS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 228.28, ALogP 3.06, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: BODLESUVCQEUII-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 448.52, ALogP 2.87, HBA 6, HBD 4, PSA 112.58, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DWHRPZRXNRDAQF-KCTXSUAESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 946.08, ALogP 1.16, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): COc1ccc(/C=C/C=C/C=C/c2ccc(OC)cc2)cc1
InChIKey: ZZEXRQNWFCTKHJ-OKWWDJPNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 292.38, ALogP 4.99, HBA 2, HBD 0, PSA 18.46, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(=O)O)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: WNDVAOQILMPKNL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 610.6, ALogP 5.04, HBA 5, HBD 1, PSA 98.23, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCS(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: MJYOLQLJRBLLML-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 554.67, ALogP 2.63, HBA 8, HBD 3, PSA 137.93, QED 0.26
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cncn2)n1
InChIKey: KDRSWVUHGUCIIW-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.56, ALogP 2.77, HBA 8, HBD 2, PSA 106.85, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN[C@H](C)C(N)=O
InChIKey: KXECKMQQRGBPLK-SNVBAGLBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.85, ALogP 3.14, HBA 6, HBD 3, PSA 102.16, QED 0.56
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JGUOUIAGQGEANO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 548.53, ALogP 6.07, HBA 3, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): COc1cc(CCCO[N+](=O)[O-])cc(OC)c1O
InChIKey: FUZYKQALJOPSPO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 257.24, ALogP 1.55, HBA 6, HBD 1, PSA 91.06, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: GUCFYJUDEQEFSH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 609.62, ALogP 4.44, HBA 5, HBD 1, PSA 104.02, QED 0.43
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccccc2)CC1
InChIKey: VVYJFMMANNCAHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.65, ALogP 4.62, HBA 3, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Sc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CWCAJAZCCFEQBH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 566.57, ALogP 6.37, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): O=[N+]([O-])OCC(Cc1ccc(O)cc1)[N+](=O)[O-]
InChIKey: GUNBYSUWZKSKST-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 242.19, ALogP 0.79, HBA 6, HBD 1, PSA 115.74, QED 0.58
Compound (SMILES): COc1cc(CC(CO[N+](=O)[O-])[N+](=O)[O-])cc(OC)c1O
InChIKey: WDEGMTMTRQEPGR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 302.24, ALogP 0.81, HBA 8, HBD 1, PSA 134.2, QED 0.55
Compound (SMILES): CCC(=O)Nc1cc(-c2ccccc2)sc1C(N)=O
InChIKey: CVGUKHOXOXBLKM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 274.35, ALogP 2.86, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: LVEWBMDPAYFEFT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.89, ALogP 6.95, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): O=C(O)c1cccc(-c2ncccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: KDRGQJRCUVUELE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): CSCCCC(Cc1cccc(C(=O)O)c1)C(=O)O
InChIKey: AIYUYGAIQKHWOE-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 282.36, ALogP 2.77, HBA 3, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): O=C(O)c1cccc(CC(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)c1
InChIKey: CMSUWLMDAIGUNV-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.66, ALogP 7.13, HBA 3, HBD 2, PSA 74.6, QED 0.16
Compound (SMILES): COc1cc(/C=C/c2cccc(OC)c2O)cc(OC)c1
InChIKey: VWIJWYTVLATTPJ-BQYQJAHWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): CC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1
InChIKey: IAVCEBMLYVGBLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Competitive Binding Assay: For tau imaging probes other than THK-5105, binding to K18-ΔK280 aggregates was evaluated with a competitive binding test using [18F] THK-5105 as a radioactive competitor. In the binding test, [18F] THK-5105 (at a final concentration of 1.76 nM) and a tested compound (at final concentrations of from 0.1 to 1000 nM) coexisted in the reaction system, to which K18-ΔK280 aggregates (at a final concentration of 200 nM) was then added and the mixtures were incubated at room temperature for one hour. The radioactivity of [18F] THK-5105 binding to the aggregates was determined in a similar way as in the saturation binding test of THK-5105. The percentage of [18F] THK-5105 bonding in the absence of each tested compound was set to be 100%, and percentages of [18F] THK-5105 bonding at various concentrations of each of the tested compounds were determined.
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 293.35, ALogP 4.07, HBA 3, HBD 0, PSA 50.82, QED 0.8
Compound (SMILES): COC(=O)N1C2C3C4N(C(=O)OC)C5C(C1[C@]5(CO)[C@H]3c1ccccc1)[C@@H](c1ccccc1)[C@@]24CO
InChIKey: AGQNXHHKILGVSY-WDBWVQEKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 490.56, ALogP 2.42, HBA 6, HBD 2, PSA 99.54, QED 0.68
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1cc(-c3ccccc3)ccc1n2O
InChIKey: WIDMHPHUWIRJIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.1, HBA 5, HBD 1, PSA 60.05, QED 0.55
Compound (SMILES): COC(=O)C(CCCS)Cc1cccc(C(=O)O)c1
InChIKey: ZTGFLJXVGYHYOC-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 282.36, ALogP 2.43, HBA 4, HBD 2, PSA 63.6, QED 0.6
Compound (SMILES): NC(=O)C(CCCS)Cc1cccc(C(=O)O)c1
InChIKey: KSGSHIYQUPDDPN-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 267.35, ALogP 1.74, HBA 3, HBD 3, PSA 80.39, QED 0.66
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-NIKIMHBISA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05