lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(N)c3cc(Cl)ccc3n2)CC1
InChIKey: PELIXYXPUAFHOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 277.76, ALogP 1.62, HBA 5, HBD 1, PSA 58.28, QED 0.86
Compound (SMILES): CN1CCN(c2nc(O)c3cc(Cl)ccc3n2)CC1
InChIKey: BNASSGFQLMOZKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 278.74, ALogP 1.74, HBA 5, HBD 1, PSA 52.49, QED 0.86
Compound (SMILES): CN1CCN(c2nc(Oc3ccccc3)c3ccccc3n2)CC1
InChIKey: RZSLGTPILMUKFS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): CN1CCN(c2nc(OCc3ccccc3)c3ccccc3n2)CC1
InChIKey: VGTLFAFTTICIEL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 334.42, ALogP 2.96, HBA 5, HBD 0, PSA 41.49, QED 0.73
Compound (SMILES): CN1CCN(c2nc(Nc3ccccc3)c3ccccc3n2)CC1
InChIKey: JKVDXYLXSDQXQX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 319.41, ALogP 3.13, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): Cc1cc(C(=O)N2CCCC(F)(F)c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: BZKOKCITTQGGFF-QHCPKHFHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 498.57, ALogP 4.29, HBA 3, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N2CCCOc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: AFIOOKUPZYAJQG-QFIPXVFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 3.19, HBA 4, HBD 1, PSA 82.19, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: BVLMUIWKBRMVPU-SANMLTNESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 499.62, ALogP 3.77, HBA 4, HBD 1, PSA 77.89, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N2CCc3ccccc3-c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: NWHIHMDECKPEOF-NDEPHWFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 510.64, ALogP 4.63, HBA 3, HBD 1, PSA 72.96, QED 0.56
Compound (SMILES): N=C(N)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21
InChIKey: XAOYRTHHGGFHKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyc2
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 443.53, ALogP 3.31, HBA 6, HBD 2, PSA 95.42, QED 0.28
Compound (SMILES): CCNC(=N)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21
InChIKey: WTNLCQZGISMWKP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CycA
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 471.59, ALogP 3.96, HBA 6, HBD 2, PSA 81.43, QED 0.25
Compound (SMILES): CNC(=N)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21
InChIKey: RUKXABJVRPYOJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-RAF-V600E mutant
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.56, ALogP 3.57, HBA 6, HBD 2, PSA 81.43, QED 0.27
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC)COP(C)(=O)F
InChIKey: CDHQVIDRFGTHFA-QXMHVHEDSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.57, ALogP 7.39, HBA 5, HBD 0, PSA 61.83, QED 0.08
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MXEMKMNFLXVQBW-CDNBJWEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.71, ALogP 8.26, HBA 1, HBD 1, PSA 37.3, QED 0.42
Compound (SMILES): CCOC(=O)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: BJJOUDNPUBXALM-VGBCDPHKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 556.78, ALogP 7.35, HBA 5, HBD 1, PSA 89.9, QED 0.22
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LXIFWYMDNHORHK-ARYYYDKPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 528.73, ALogP 6.87, HBA 4, HBD 2, PSA 100.9, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZLVQQEYNCCJVLQ-VGBCDPHKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 556.78, ALogP 7.65, HBA 4, HBD 2, PSA 100.9, QED 0.27
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XJBAFGLYCZZECZ-HZGSLRQESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 604.83, ALogP 8.8, HBA 4, HBD 2, PSA 100.9, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QCMGXAOSRFIWAU-GBVPUKILSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 546.84, ALogP 9.46, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KYMKGVZEPKQMPS-RDDJMYFXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 4579.99 nM (pChEMBL 5.340000152587891)
Descriptors: MW 590.85, ALogP 9.16, HBA 3, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cccc(C(=O)O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PGQYDENFZPYITQ-RDDJMYFXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 590.85, ALogP 9.16, HBA 3, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QXSWUKPNTZLCHU-RDDJMYFXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 590.85, ALogP 9.16, HBA 3, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OBQZFTRIINNEEB-XMJWPLTFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 794.13, ALogP 11.44, HBA 4, HBD 3, PSA 112.93, QED 0.14
Compound (SMILES): C=C1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: SFPUEIBAFNRBBA-JIXSQKAMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 452.72, ALogP 8.43, HBA 1, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](CCCCCC(=O)[C@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZQRGLKUISWQUNH-VPSDZCSPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HeLa cells incubated for 1 hr by mass spectrometry method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.65, ALogP 1, HBA 6, HBD 4, PSA 144.91, QED 0.33
Compound (SMILES): O=C(C#Cc1ccc(Cl)c(Cl)c1)NCCCCCNC(=O)C#Cc1ccc(Cl)c(Cl)c1
InChIKey: IKQDOCILRCCROA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a in absence of glucose
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 496.22, ALogP 5.11, HBA 2, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCOCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: URYOFEKLXHBRDR-FCXRPNKRSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a in absence of glucose
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 502.23, ALogP 5.28, HBA 3, HBD 2, PSA 67.43, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(C)C
InChIKey: DPSWSNHGVDSGPZ-HXOBKFHXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 572.64, ALogP 1.91, HBA 7, HBD 5, PSA 192.4, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-])CC(C)C
InChIKey: ZVFYVGRNAIMTAR-UTKZUKDTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 572.64, ALogP 1.91, HBA 7, HBD 5, PSA 192.4, QED 0.15
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)NNC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: PCUZNOWAYFCVHZ-IRPSRAIASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 619.87, ALogP 4.87, HBA 5, HBD 5, PSA 149.26, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)NNC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: MQVHPUMPNXPCIB-CPBHLAHYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 675.98, ALogP 6.43, HBA 5, HBD 5, PSA 149.26, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccccc1N)CC(C)C
InChIKey: JOBBURWSJZOPNT-VGSWGCGISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 542.66, ALogP 1.59, HBA 6, HBD 6, PSA 175.28, QED 0.15
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1
InChIKey: ANZXOIAKUNOVQU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.45, ALogP 2.23, HBA 6, HBD 2, PSA 91.34, QED 0.83
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: NBMKJKDGKREAPL-DVTGEIKXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 408.92, ALogP 2.17, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C
InChIKey: HRHKSTOGXBBQCB-VFWICMBZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.36, ALogP -1.31, HBA 8, HBD 2, PSA 127.96, QED 0.48
Compound (SMILES): CN1CCN(c2nc(NCCc3ccccc3)c3ccccc3n2)CC1
InChIKey: XAVSBJDPLWIGIL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 347.47, ALogP 3.04, HBA 5, HBD 1, PSA 44.29, QED 0.77
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: CBXQAAQVKDTXJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 367.88, ALogP 3.65, HBA 5, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): CN1CCN(c2nc(NCCc3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: LCGYRMCRRGNDFQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.91, ALogP 3.69, HBA 5, HBD 1, PSA 44.29, QED 0.73
Compound (SMILES): CC(C)Nc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: GGBKKIVDGBAYTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 319.84, ALogP 2.86, HBA 5, HBD 1, PSA 44.29, QED 0.94
Compound (SMILES): Cc1cc(C(=O)N2CCc3cccn3-c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: GIDXBRNENMHUMO-SANMLTNESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 499.62, ALogP 3.75, HBA 4, HBD 1, PSA 77.89, QED 0.59
Compound (SMILES): NC/C(=C/F)CCc1ccc(F)cc1
InChIKey: VXLBSYHAEKDUSU-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 197.23, ALogP 2.57, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: TZTPJJNNACUQQR-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human Hep G2 cells co-transfected with Gal4-DBD by luciferase reporter gene assay
Measurement: EC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 318.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): C=CCNC(=N)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21
InChIKey: LIAFRECYLMRUSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/CycD1
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 483.6, ALogP 4.13, HBA 6, HBD 2, PSA 81.43, QED 0.18
Compound (SMILES): N=C(N)SCCCn1c(=O)c2c(c1=O)n1c3ccccc3cc1c1cccc3ccn2c31
InChIKey: RUTCIZOQGCWURK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.52, ALogP 3.63, HBA 7, HBD 2, PSA 97.76, QED 0.25
Compound (SMILES): O=C1C2=C(C(=O)N1CCCSC1=NCCN1)n1ccc3cccc(c31)C1Cc3ccccc3N21
InChIKey: KCTDSUFNGUGTOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CycA
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 469.57, ALogP 3.38, HBA 7, HBD 1, PSA 69.94, QED 0.47
Compound (SMILES): CNC(=N)SCCCn1c(=O)c2c(c1=O)n1c3ccccc3cc1c1cccc3ccn2c31
InChIKey: MTYBEFAXRMHIIW-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of human ARK5
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 455.54, ALogP 3.89, HBA 7, HBD 2, PSA 83.77, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCSCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: ZTQGUZMRJMYXNB-FCXRPNKRSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a in absence of glucose
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 518.29, ALogP 5.99, HBA 3, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCC[S+]([O-])CCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: CCSSNBFJSMIVSS-FCXRPNKRSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a in absence of glucose
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 534.29, ALogP 5.01, HBA 3, HBD 2, PSA 81.26, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCS(=O)(=O)CCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: GTCMNTQPHBCVPT-FCXRPNKRSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a in absence of glucose
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 550.29, ALogP 4.67, HBA 4, HBD 2, PSA 92.34, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: ZMXCVSCGVWRDTJ-NXZHAISVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a in absence of glucose
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 486.23, ALogP 6.04, HBA 2, HBD 2, PSA 58.2, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc2ccccc2c1)CC(C)C
InChIKey: YQOYDTYUPFCPKG-AMGIVPHBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 577.71, ALogP 3.16, HBA 5, HBD 5, PSA 149.26, QED 0.16
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)CC(C)C
InChIKey: NIPJJOWPCLBDGS-CLOONOSVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 624.72, ALogP 1.66, HBA 7, HBD 5, PSA 186.64, QED 0.14
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)CC(C)C
InChIKey: ODFXJYBYTABKHA-BTYSJIOQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 682.64, ALogP 4.43, HBA 5, HBD 5, PSA 149.26, QED 0.13
Compound (SMILES): CCCCCC/C=C(\CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: ZBCPKTFDPDVKFC-ABFWBJRFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 722.71, ALogP 5.67, HBA 5, HBD 5, PSA 149.26, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: LCLWTUJSVDCASO-JLSHBGBKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 742.7, ALogP 5.33, HBA 5, HBD 5, PSA 149.26, QED 0.08
Compound (SMILES): CCCCCC/C=C(\CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)N[C@@H](Cc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)NC
InChIKey: HDFXAYMYXQRRFT-ATRWTNPRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 2043 nM (pChEMBL 5.690000057220459)
Descriptors: MW 798.8, ALogP 7.33, HBA 5, HBD 5, PSA 149.26, QED 0.04
Compound (SMILES): CNC(=O)[C@H](Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(=O)/C(=C/CCc1ccccc1)CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: QEEFWEXKMRZIRZ-RTYIMRNCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 818.79, ALogP 7, HBA 5, HBD 5, PSA 149.26, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)CC(C)C
InChIKey: MLPPJTCCWGPRTB-MYVCOICNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 758.74, ALogP 6.1, HBA 5, HBD 5, PSA 149.26, QED 0.09
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)CC(C)C
InChIKey: JUTPCQYEVUKCAU-MNNSJKJDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant pro-MMP1 by spectrofluorimeter
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.74, ALogP 3.8, HBA 6, HBD 5, PSA 158.49, QED 0.14
Compound (SMILES): Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
InChIKey: YTKUWDBFDASYHO-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Enzymatic Assay: Hydroxamic acid is a well know metal-chelating agent, especially for Zn atom. The hydroxamic acid moiety has been demonstrated as the key structural element in many highly potent and selective inhibitors against a variety of metalloenzymes, such as matrix metalloproteinases (MMP), tumor necrosis factor-alpha converting enzyme (TACE), Histone Deacetylase (HDAC), Peptidyl deformylase (PDF), A Disintegrin And Metalloproteinase (ADAM), UDP-3-O[R-3-hydroxymyristoyl]-GlcNAc deacetylase, Clostridium Histolytium Collagenase (ChC), Procollagen C-Proteinase (PCP), and Aggrecanase. Many of these metalloenzymes are well known important disease target, such as HDAC and MMP. All hydroxamic acid compounds exemplified in the application have been tested against one or multiple metalloenzymes. The following protocol is used to assay the compounds of the invention against the HDAC enzymes.The buffer used in this assay is 25 mM HEPES, pH 8.0, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2 and the substrate is Boc.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 358.27, ALogP 3.26, HBA 4, HBD 1, PSA 58.36, QED 0.7
Compound (SMILES): Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-]
InChIKey: MYVIATVLJGTBFV-UHFFFAOYSA-M
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.36, ALogP 0.61, HBA 5, HBD 2, PSA 75.91, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O
InChIKey: YDDUMTOHNYZQPO-RVXRWRFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): CN1CCN(c2nc(N(C)C)c3cc(Cl)ccc3n2)CC1
InChIKey: GLWWAUFFFXRHOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 305.81, ALogP 2.1, HBA 5, HBD 0, PSA 35.5, QED 0.85
Compound (SMILES): CN1CCN(c2nc(NCC3CCCCC3)c3cc(Cl)ccc3n2)CC1
InChIKey: YLCLVZULHOQJRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 373.93, ALogP 4.03, HBA 5, HBD 1, PSA 44.29, QED 0.88
Compound (SMILES): CNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: GNITVWLUINGTBR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 291.79, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CNc1nc(N2CCN(C)CC2)nc2cc(Cl)ccc12
InChIKey: ZXHALLHEVZLUOS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 291.79, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CNc1nc(N2CCN(C)CC2)nc2cccc(C)c12
InChIKey: CWEDRJVOSVCILZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.37, ALogP 1.73, HBA 5, HBD 1, PSA 44.29, QED 0.9
Compound (SMILES): CN1CCN(c2nc(NCc3ccc(N)cc3)c3cc(Cl)ccc3n2)CC1
InChIKey: YTLUXTFQLXDBJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 382.9, ALogP 3.23, HBA 6, HBD 2, PSA 70.31, QED 0.67
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cc2ccccc2)cc1
InChIKey: YVAQXSJDDQRTTP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha ligand binding domain expressed in human Hep G2 cells co-transfected with Gal4-DBD by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.4, ALogP 4.35, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(CCc2ccccc2)cc1
InChIKey: XCJJDOWGIZSDKH-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha ligand binding domain expressed in human Hep G2 cells co-transfected with Gal4-DBD by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 346.43, ALogP 4.55, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): N=C(Nc1ccccc1)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21
InChIKey: ZKGCHTUYVMLBSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CycA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 519.63, ALogP 5.47, HBA 6, HBD 2, PSA 81.43, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1
InChIKey: RUAOVVIUGUOYHA-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457, ALogP 5.29, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)Nc4ccc(NC(=O)CN5CCCC5)cc4)c3)c2)cc1
InChIKey: CROYNBMTRRPDSN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase by TRAP-LIG assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 702.82, ALogP 5.9, HBA 7, HBD 6, PSA 164.01, QED 0.11
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)Nc4ccc(NC(=O)CCN5CCCC5)cc4)c3)c2)cc1
InChIKey: WPGYXNGGUZQJIC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase by TRAP-LIG assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 730.87, ALogP 6.68, HBA 7, HBD 6, PSA 164.01, QED 0.08
Compound (SMILES): O=C(CCCN1CCCC1)Nc1ccc(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)Nc4ccc(NC(=O)CCCN5CCCC5)cc4)c3)c2)cc1
InChIKey: MELQUPKZQBLZKT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase by TRAP-LIG assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 758.92, ALogP 7.46, HBA 7, HBD 6, PSA 164.01, QED 0.07
Compound (SMILES): COc1ccc(CNc2nc(N3CCN(C)CC3)nc3ccc(Cl)cc23)cc1
InChIKey: WLKCSPVGPMCSMZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 397.91, ALogP 3.66, HBA 6, HBD 1, PSA 53.52, QED 0.71
Compound (SMILES): CN1CCN(c2nc(NCc3ccc(F)cc3)c3cc(Cl)ccc3n2)CC1
InChIKey: NYWIKXXMAMSNGQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 385.87, ALogP 3.79, HBA 5, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): CN1CCN(c2nc(NCc3ccc(C#N)cc3)c3cc(Cl)ccc3n2)CC1
InChIKey: QHUXMPSLZHFJOF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.89, ALogP 3.52, HBA 6, HBD 1, PSA 68.08, QED 0.73
Compound (SMILES): CN1CCN(c2nc(NCc3ccc(F)c(F)c3)c3cc(Cl)ccc3n2)CC1
InChIKey: SMKOZZWIBRGRQG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 403.86, ALogP 3.93, HBA 5, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): CN1CCN(c2nc(NCCO)c3cc(Cl)ccc3n2)CC1
InChIKey: BQFFJFYYLYTLCC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 321.81, ALogP 1.44, HBA 6, HBD 2, PSA 64.52, QED 0.89
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: VGZSUPCWNCWDAN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.4, ALogP 2.21, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21.[Na+].[Na+]
InChIKey: GHAFORRTMVIXHS-UHFFFAOYSA-L
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: TP_TRANSPORTER: inhibition of Phalloidin uptake (Phalloidin: 1 uM) in OATP-C-expressing HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 794.04, ALogP 5.1, HBA 8, HBD 4, PSA 175.5, QED 0.12
Compound (SMILES): N#Cc1cc(Br)c(O)c(Br)c1
InChIKey: UPMXNNIRAGDFEH-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by sodium acetate buffer at pH 5.2 addition and measured after 7 days by absorbance based turbidity assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 276.92, ALogP 2.79, HBA 2, HBD 1, PSA 44.02, QED 0.79
Compound (SMILES): CN[C@@H](C)[C@@H](O)c1ccccc1
InChIKey: KWGRBVOPPLSCSI-WCBMZHEXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@]1(CO)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BNZYRKVSCLSXSJ-IOSLPCCCSA-N
Target: GMP synthase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P49915
Assay: Inhibition of human GMP synthase
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 297.27, ALogP -2.83, HBA 10, HBD 5, PSA 159.77, QED 0.4
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
InChIKey: FMTDIUIBLCQGJB-SEYHBJAFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CCOC(=O)CNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: KZOYWPDAGQIBCG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.85, ALogP 2.01, HBA 7, HBD 1, PSA 70.59, QED 0.81
Compound (SMILES): CN1CCN(c2nc(NCc3ccco3)c3cc(Cl)ccc3n2)CC1
InChIKey: BKGSNELMPDFQCW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.85, ALogP 3.24, HBA 6, HBD 1, PSA 57.43, QED 0.77
Compound (SMILES): CN1CCN(c2nc(NCc3ccco3)c3ccccc3n2)CC1
InChIKey: AKLTUAUOGNRRLK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 323.4, ALogP 2.59, HBA 6, HBD 1, PSA 57.43, QED 0.8
Compound (SMILES): CN1CCN(c2nc(NCc3ccco3)c3cc(F)ccc3n2)CC1
InChIKey: XQGYAVULGKMZFC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 341.39, ALogP 2.73, HBA 6, HBD 1, PSA 57.43, QED 0.79
Compound (SMILES): Cc1cc(Cl)cc2c(NCc3ccco3)nc(N3CCN(C)CC3)nc12
InChIKey: YUZRGISUAJJLAM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 371.87, ALogP 3.55, HBA 6, HBD 1, PSA 57.43, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1ccccc1F
InChIKey: JGYBUNDXFQJVGO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.51, ALogP 5.44, HBA 2, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): O=C(NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1)Nc1c(F)cccc1F
InChIKey: CHVDHGULKQMPAV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 435.47, ALogP 5.27, HBA 2, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): COC(=O)c1ccc(-n2c(C)ccc2C)cc1O
InChIKey: REGPOQDITWHACV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 245.28, ALogP 2.59, HBA 4, HBD 1, PSA 51.46, QED 0.83
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: ROXRILBFJQYPNZ-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 549.32, ALogP 1.26, HBA 5, HBD 6, PSA 182.13, QED 0.16
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(/C=C/c3cc(C(=O)O)c(O)c(-c4ccco4)c3)cc2)cc(-c2ccco2)c1O
InChIKey: AORZNOBBYQUISM-WGDLNXRISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 534.52, ALogP 7.36, HBA 6, HBD 4, PSA 141.34, QED 0.15
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: JSDRRTOADPPCHY-HSQYWUDLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: DRUGMATRIX: Peptidase, Angiotensin Converting Enzyme enzyme inhibition (substrate: FAPGG)
Measurement: IC50 = 4008 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.52, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CN1CCN(c2nc(NCc3ccoc3)c3cc(Cl)ccc3n2)CC1
InChIKey: VCADIWSEVTZZOR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.85, ALogP 3.24, HBA 6, HBD 1, PSA 57.43, QED 0.77
Compound (SMILES): CN1CCN(c2nc(NCc3cccs3)c3cc(Cl)ccc3n2)CC1
InChIKey: OLJSGKYQYTWQNJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.91, ALogP 3.71, HBA 6, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): CN1CCN(c2nc(NCc3ccsc3)c3cc(Cl)ccc3n2)CC1
InChIKey: FBCSJKFTYVZTSO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 373.91, ALogP 3.71, HBA 6, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): CN1CCN(c2nc(NCCc3cccs3)c3cc(Cl)ccc3n2)CC1
InChIKey: VTFLGHLLQUIIMW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.94, ALogP 3.75, HBA 6, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): Cc1ccc(CNc2nc(N3CCN(C)CC3)nc3ccc(Cl)cc23)o1
InChIKey: NGJGTHAAKOGSAG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 371.87, ALogP 3.55, HBA 6, HBD 1, PSA 57.43, QED 0.76
Compound (SMILES): O=C(NCc1ccc(C(=O)N2CCCCc3ccccc32)c(F)c1)Nc1c(F)cccc1F
InChIKey: DKBFFKQQPFIVDI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 453.46, ALogP 5.41, HBA 2, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): O=C(NCc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1)Nc1c(F)cccc1F
InChIKey: SRXBHDRYWBAEKG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.92, ALogP 5.92, HBA 2, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): COc1cc(CNC(=O)Nc2c(F)cccc2F)ccc1C(=O)N1CCCCc2ccccc21
InChIKey: MXJZHZBJXXYPOR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.5, ALogP 5.28, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1c(F)cccc1F
InChIKey: BWBKKFRRYWSYQR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 449.5, ALogP 5.58, HBA 2, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O
InChIKey: BQJLVCYAYCTTKJ-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Enzymatic Assay for In Vitro Evaluation of PSMA Inhibitors: The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased from R&D Systems and stored at −80° C. The PSMA activity was assayed in a two-step process. In the first step, aliquots of enzyme (0.2 μg/mL) were incubated for 1 h at 37° C. in 50 mM HEPES, 0.1 M NaCl, pH 7.5, in the presence of 20 μM NAAG and the given inhibitor, in a volume of 250 μL, to allow for the accumulation of glutamate produced in the PSMA reaction. In the second step, the amount of accumulated glutamate was measured using the OPA reaction, and the fluorescence was read with a SpectraMax fluorescent plate reader using excitation at 330 nm and emission at 450 nm. The final Ki values for each inhibitor were calculated from the respective IC50 values using the Cheng and Prusoff equation.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 441.41, ALogP 0.8, HBA 5, HBD 6, PSA 182.13, QED 0.24
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1cncc(I)c1)C(=O)O)C(=O)O
InChIKey: UMTBXFVMGMLOHV-STQMWFEESA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric assay
Measurement: Ki = 0.351 nM (pChEMBL 9.460000038146973)
Descriptors: MW 550.31, ALogP 0.66, HBA 6, HBD 6, PSA 195.02, QED 0.15