lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2nc(N)c3ccccc3n2)CC1
InChIKey: KJVGBWURWKYDCH-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 = 0.05129 nM (pChEMBL 10.289999961853027)
Descriptors: MW 243.31, ALogP 0.96, HBA 5, HBD 1, PSA 58.28, QED 0.81
Compound (SMILES): CN1CCN(c2nc(N)c3cc(Cl)ccc3n2)CC1
InChIKey: PELIXYXPUAFHOR-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 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: 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 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 278.74, ALogP 1.74, HBA 5, HBD 1, PSA 52.49, QED 0.86
Compound (SMILES): CNC(=N)SCCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21
InChIKey: RUKXABJVRPYOJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CycA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 457.56, ALogP 3.57, HBA 6, HBD 2, PSA 81.43, 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)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MXEMKMNFLXVQBW-CDNBJWEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
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 = 4580 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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.72, ALogP 8.43, HBA 1, HBD 1, PSA 37.3, QED 0.41
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 presence of glucose
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
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: 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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 348.36, ALogP -1.31, HBA 8, HBD 2, PSA 127.96, QED 0.48
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: CBXQAAQVKDTXJJ-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 = 257.04 nM (pChEMBL 6.590000152587891)
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: 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 = 79.43 nM (pChEMBL 7.099999904632568)
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: 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 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 319.84, ALogP 2.86, HBA 5, HBD 1, PSA 44.29, QED 0.94
Compound (SMILES): NC/C(=C/F)CCc1ccc(F)cc1
InChIKey: VXLBSYHAEKDUSU-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 197.23, ALogP 2.57, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): N=C(N)SCCCn1c(=O)c2c(c1=O)n1c3ccccc3cc1c1cccc3ccn2c31
InChIKey: RUTCIZOQGCWURK-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.52, ALogP 3.63, HBA 7, HBD 2, PSA 97.76, QED 0.25
Compound (SMILES): CNC(=N)SCCCn1c(=O)c2c(c1=O)n1c3ccccc3cc1c1cccc3ccn2c31
InChIKey: MTYBEFAXRMHIIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/CycD1
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
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 presence of glucose
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 presence of glucose
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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)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 presence of glucose
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant pro-MMP9 by spectrofluorimeter
Measurement: IC50 = 2563 nM (pChEMBL 5.590000152587891)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 1273 nM (pChEMBL 5.889999866485596)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.27, ALogP 3.26, HBA 4, HBD 1, PSA 58.36, QED 0.7
Compound (SMILES): CN1CCN(c2nc(N(C)C)c3cc(Cl)ccc3n2)CC1
InChIKey: GLWWAUFFFXRHOL-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 = 616.6 nM (pChEMBL 6.210000038146973)
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: 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 = 588.84 nM (pChEMBL 6.230000019073486)
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 HEK293T cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
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 HEK cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
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: 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 = 562.34 nM (pChEMBL 6.25)
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 GAL4-tagged human PPARalpha ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
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 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/CycD1
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.63, ALogP 5.47, HBA 6, HBD 2, PSA 81.43, QED 0.16
Compound (SMILES): CN1CCN(c2nc(NCCO)c3cc(Cl)ccc3n2)CC1
InChIKey: BQFFJFYYLYTLCC-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 = 14.79 nM (pChEMBL 7.829999923706055)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
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: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
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: Binding affinity to wildtype TTR (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
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): 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-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
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 HEK cells
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 363.85, ALogP 2.01, HBA 7, HBD 1, PSA 70.59, QED 0.81
Compound (SMILES): O=C(NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1)Nc1c(F)cccc1F
InChIKey: CHVDHGULKQMPAV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to oxytocin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 5.27, HBA 2, HBD 2, PSA 61.44, QED 0.59
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 fluorescence-based 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
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: Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: 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 = 2.818 nM (pChEMBL 8.550000190734863)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.91, ALogP 3.71, HBA 6, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1c(F)cccc1F
InChIKey: BWBKKFRRYWSYQR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to oxytocin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Inhibition of PSMA in human LNCaP cell extract using [3H]NAAG by radiometric assay
Measurement: Ki = 0.256 nM (pChEMBL 9.59000015258789)
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 fluorescence-based assay
Measurement: Ki = 0.557 nM (pChEMBL 9.25)
Descriptors: MW 550.31, ALogP 0.66, HBA 6, HBD 6, PSA 195.02, QED 0.15
Compound (SMILES): CC(C)NC[C@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccccc2)ccc1O
InChIKey: JZELPKQSIAYAOP-VOTSOKGWSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 240.26, ALogP 3.26, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccccc2)cc(-c2ccccc2)c1O
InChIKey: CNUSQFVELAQKEQ-VAWYXSNFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of PTP SHP1
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 316.36, ALogP 4.93, HBA 2, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): CCC(C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: UULSXYSSHHRCQK-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.31, ALogP 3.46, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: BMKDZUISNHGIBY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 268.27, ALogP -2.71, HBA 6, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): CC1CC(C)(O)CC(C(O)CC2CC(=O)NC(=O)C2)C1=O
InChIKey: NFDQYBUVHVRNNY-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85328 nM (pChEMBL 4.068999767303467)
Descriptors: MW 297.35, ALogP 0.16, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)O
InChIKey: IWEDIXLBFLAXBO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.04, ALogP 2.7, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](c2ccc3ccccc3c2)NC1=O
InChIKey: UKSPHWPTEMVUBL-RZLMRTLUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 715.82, ALogP -0.94, HBA 8, HBD 12, PSA 289.53, QED 0.07
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCN=C2S1
InChIKey: ZEZPDHKACVMMCD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 378.61, ALogP 4.59, HBA 5, HBD 1, PSA 39.99, QED 0.57
Compound (SMILES): CN(/C(=N/C1CCCCC1)SCC1=CSC2=NCCN12)C1CCCCC1
InChIKey: RMSFDJUPSGYWBD-XDOYNYLZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 392.64, ALogP 4.93, HBA 5, HBD 0, PSA 31.2, QED 0.5
Compound (SMILES): NC(=O)NCCC[C@H](N)C(=O)O
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-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 175.19, ALogP -1.15, HBA 3, HBD 4, PSA 118.44, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1N[C@@H](C(=O)Nc2ccccc2)CCCC[C@@H](/C=C/S(=O)(=O)c2ccccc2)NC1=O
InChIKey: BXFYVUPNIFSZIL-IRPOOZCJSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by fluorescence technique
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.66, ALogP 4.04, HBA 5, HBD 3, PSA 104.37, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1N[C@@H](C(=O)Nc2ccccc2)CCCCC[C@@H](/C=C/S(=O)(=O)c2ccccc2)NC1=O
InChIKey: OTZGJYQROGVORB-DVKHPBKHSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by fluorescence technique
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 511.69, ALogP 4.43, HBA 5, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(/C=C/c3cc(Br)c(O)c(C(=O)O)c3)cc2)cc(Br)c1O
InChIKey: NVUBHLNZUHLJCB-KQQUZDAGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 560.19, ALogP 6.36, HBA 4, HBD 4, PSA 115.06, QED 0.26
Compound (SMILES): CCCCCCCCS(=O)(=O)F
InChIKey: HMRWGKIZOBXNRB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in mouse brain
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 196.29, ALogP 2.65, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(CN(CCO)CCO)cc(C(C)(C)C)c1O
InChIKey: WUXCIWVRVOPALZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.48, ALogP 2.77, HBA 4, HBD 3, PSA 63.93, QED 0.75
Compound (SMILES): Nc1cc(Cl)cc(C(=O)O)c1Cl
InChIKey: HSSBORCLYSCBJR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.03, ALogP 2.27, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OBZHEBDUNPOCJG-WBXJDKIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In vitro inhibitory activity against human 11 beta hydroxysteroid dehydrogenase type 1 using scintillation proximity assay (SPA)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 570.77, ALogP 6.83, HBA 5, HBD 2, PSA 117.97, QED 0.35
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIKey: OGPWIDANBSLJPC-RFPWEZLHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.46, ALogP 2.73, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: RBOXVHNMENFORY-DNJOTXNNSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 1.73, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): C1=C(CS/C(=N\C2CCCC2)NC2CCCC2)N2CCN=C2S1
InChIKey: MVAYOLUSHUJRDR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.56, ALogP 3.81, HBA 5, HBD 1, PSA 39.99, QED 0.62
Compound (SMILES): C1=C(CS/C(=N\C2CCCCCC2)NC2CCCCCC2)N2CCN=C2S1
InChIKey: JCVDTZFSFHPHAJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 406.67, ALogP 5.37, HBA 5, HBD 1, PSA 39.99, QED 0.39
Compound (SMILES): C1=C(CS/C(=N\C2CCCCCCC2)NC2CCCCCCC2)N2CCN=C2S1
InChIKey: XPJOLOSQHLCVQV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 434.72, ALogP 6.15, HBA 5, HBD 1, PSA 39.99, QED 0.43
Compound (SMILES): C1=C(CS/C(=N\C2CCCCC2)NC2CCCCCC2)N2CCN=C2S1
InChIKey: VJAJZCNSLLUQCP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 392.64, ALogP 4.98, HBA 5, HBD 1, PSA 39.99, QED 0.42
Compound (SMILES): CN1CCN(c2nc(NCc3cc4ccccc4s3)c3cc(Cl)ccc3n2)CC1
InChIKey: BBGGFNJGPUEVOH-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 423.97, ALogP 4.86, HBA 6, HBD 1, PSA 44.29, QED 0.51
Compound (SMILES): CNc1nc(N2CC3CCCNC3C2)nc2ccc(Cl)cc12
InChIKey: PCXDWBYAWMJZSM-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.82, ALogP 2.51, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CNc1nc(N2CCCN(C)CC2)nc2ccc(Cl)cc12
InChIKey: XFBXGLNGAUZHSF-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.81, ALogP 2.47, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): O=C1CSC(=S)N1c1ccc(O)cc1
InChIKey: YUUFJQSSWHKSBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.29, ALogP 1.76, HBA 4, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1cccc(/C=C\I)c1)N2
InChIKey: MBCIBUXZJAIISR-VURMDHGXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]RTI-55 from human DAT transfected in human HEK293 cells
Measurement: Ki = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1cccc(/C=C\Br)c1)N2
InChIKey: SPQWIGAZLYFACO-SREVYHEPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]RTI-55 from human DAT transfected in human HEK293 cells
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 382.27, ALogP 3.79, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): NC(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)O
InChIKey: DFGNDJBYANKHIO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of aminopeptidase activity of human leukotriene A4 hydrolase assessed as para-nitroanilide release by spectrophotometry
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 310.35, ALogP 2.7, HBA 3, HBD 3, PSA 88.34, QED 0.65
Compound (SMILES): O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.[Br-]
InChIKey: AQYPRORZGDPFKC-UHFFFAOYSA-M
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 333.37, ALogP 3.36, HBA 3, HBD 0, PSA 64.09, QED 0.3
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(Br)co1
InChIKey: PCSNCSLGTDBRDM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.23, ALogP 4.81, HBA 3, HBD 0, PSA 43.1, QED 0.51
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(Cl)co1
InChIKey: HEJGWGQTJYVGGY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 291.78, ALogP 4.7, HBA 3, HBD 0, PSA 43.1, QED 0.52
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(I)co1
InChIKey: JCDUQBRWCLLJHF-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 383.23, ALogP 4.66, HBA 3, HBD 0, PSA 43.1, QED 0.38
Compound (SMILES): Cc1coc(C(=O)CCCCCCc2ccccc2)n1
InChIKey: UCOJBUIULZAIKB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 271.36, ALogP 4.36, HBA 3, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): COc1cc(/C=C/c2cc(Br)c(O)c(C(=O)O)c2)ccc1/C=C/c1cc(Br)c(O)c(C(=O)O)c1
InChIKey: MCZWNHZDPNIGCS-QGZVWANCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 590.22, ALogP 6.37, HBA 5, HBD 4, PSA 124.29, QED 0.24
Compound (SMILES): COc1cc(/C=C/c2cc(C(=O)O)c(O)c(-c3ccco3)c2)ccc1/C=C/c1cc(C(=O)O)c(O)c(-c2ccco2)c1
InChIKey: LWSNCRFHOHTPEU-RXUIJTJXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 564.55, ALogP 7.36, HBA 7, HBD 4, PSA 150.57, QED 0.13
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\Cc1ccccc1
InChIKey: FFQDIJKWWKFNQV-CYKTZUFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 826.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 381.56, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.34
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCc1ccccc1
InChIKey: CUSGYEPXHCHJLA-ADWDLVTFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from cannabinoid CB2 receptor in mouse spleen membrane
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 395.59, ALogP 5.68, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCP(=O)(F)OC
InChIKey: IRQAGEYFWAZZPI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in mouse brain
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 378.55, ALogP 8.84, HBA 2, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CCCCCCCCCCCCP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIKey: UYTVZWJJIVBXBW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in mouse brain
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 458.79, ALogP 8.57, HBA 4, HBD 0, PSA 48.42, QED 0.15
Compound (SMILES): CCCCCCCCCCCCP(=O)(OCC)Oc1ccc(C#N)cc1
InChIKey: FHIBETIKXBGJPS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in mouse brain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.48, ALogP 7.09, HBA 4, HBD 0, PSA 59.32, QED 0.24
Compound (SMILES): CCCCCCCCCCCCP(=O)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C
InChIKey: VZXZHBVWVCMVBS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in mouse brain
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.5, ALogP 7.51, HBA 5, HBD 0, PSA 78.67, QED 0.12
Compound (SMILES): CCCCCCCCCSP1(=O)OCc2ccccc2O1
InChIKey: ATRXVHSTLIICQU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in mouse brain
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 328.41, ALogP 6.19, HBA 4, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: NNACHAUCXXVJSP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat cerebral cortex
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 295.85, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: WROHEWWOCPRMIA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat cortical histamine H3 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 351.45, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.92