lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2CCc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: ONKRGPPYJKVSHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 335.35, ALogP 5.04, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=C(CC(=O)N[C@H]1CCOC1=O)Cc1ccccc1
InChIKey: SZKJWOMSLREKNK-LBPRGKRZSA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Inhibition of Agrobacterium tumefaciens TraR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 261.28, ALogP 0.62, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN3CCCCC3)c1)C2
InChIKey: DDWFGGYILGYLLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 59.34 nM (pChEMBL 7.230000019073486)
Descriptors: MW 379.5, ALogP 4.29, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1ccc(CN3CCCCC3)cc1)C2
InChIKey: ZEOMTRPLFHQJKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 73.78 nM (pChEMBL 7.130000114440918)
Descriptors: MW 379.5, ALogP 4.29, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: KLPPCDHCQOJYKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.58, ALogP 2.83, HBA 5, HBD 0, PSA 60.93, QED 0.51
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIKey: ZTVYIRQACQTQIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 455.57, ALogP 2.96, HBA 5, HBD 0, PSA 60.93, QED 0.49
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIKey: HPEQTWUGEGMZOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 451.61, ALogP 2.82, HBA 5, HBD 0, PSA 60.93, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIKey: SZYCTBFARGECPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 495.62, ALogP 2.73, HBA 7, HBD 0, PSA 79.39, QED 0.33
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3)O2)cc1
InChIKey: NGGQJLUKXVOSPC-IKGOIYPNSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.96, ALogP 5.07, HBA 5, HBD 0, PSA 36.28, QED 0.48
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: WYGBIRAMGFCIIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 465.59, ALogP 2.72, HBA 6, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: GKDLGHONOSJPAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.58, ALogP 2.44, HBA 6, HBD 0, PSA 70.16, QED 0.62
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: FCUKEHVAKLVDOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.56, ALogP 2.44, HBA 5, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIKey: BCUJSRIQDWAGJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.62, ALogP 2.66, HBA 8, HBD 0, PSA 88.62, QED 0.23
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc(Br)cc3)O2)cc1
InChIKey: PNQVUKWRIHCJMZ-IKGOIYPNSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.85, ALogP 5.84, HBA 5, HBD 0, PSA 36.28, QED 0.37
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: UQSHHWKIQCOPBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.58, ALogP 2.04, HBA 8, HBD 0, PSA 92.28, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: TWMICGSNKYQXQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 481.59, ALogP 2.65, HBA 7, HBD 0, PSA 79.39, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIKey: LUTVROQGKPPUEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.58, ALogP 2.79, HBA 7, HBD 0, PSA 79.39, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIKey: UDRTUFZNVUDRLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 516.04, ALogP 3.3, HBA 7, HBD 0, PSA 79.39, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: VARSBEQERZZGBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 469.58, ALogP 2.38, HBA 7, HBD 0, PSA 79.39, QED 0.45
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: JXBYZKQDZBIQDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 439.56, ALogP 2.37, HBA 6, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIKey: BSIWBLLWIUFSRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 457.55, ALogP 2.51, HBA 6, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIKey: WDWXQJUJLWRBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474, ALogP 3.02, HBA 6, HBD 0, PSA 70.16, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc1)CC2
InChIKey: SETUYMXOMAZAIL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 476.53, ALogP 4.86, HBA 6, HBD 2, PSA 105.97, QED 0.36
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIKey: LYWURPUUGRPDKS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 416.48, ALogP 4.84, HBA 4, HBD 2, PSA 87.51, QED 0.44
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IZBWMXFFQXEPFB-KSZLIROESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.48, ALogP 1.93, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PMPFWBXHTVEXOT-KSZLIROESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.47, ALogP 2.07, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSC3CCCCC3)O2)cc1
InChIKey: CUVJQUWHBWGZAD-IKGOIYPNSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.01, ALogP 5.35, HBA 5, HBD 0, PSA 36.28, QED 0.58
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc4ccccc4c3)O2)cc1
InChIKey: MECSGQYFCOTPKC-ZFGDHOEWSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.02, ALogP 6.23, HBA 5, HBD 0, PSA 36.28, QED 0.29
Compound (SMILES): O=C(O)C(O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+]
InChIKey: FJPYVLNWWICYDW-UHFFFAOYSA-M
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: GAVZNCJRMXEVRP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 476.53, ALogP 4.86, HBA 6, HBD 2, PSA 105.97, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3N)cc1)CC2
InChIKey: XOIDZEAOWYMADT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 446.55, ALogP 4.53, HBA 5, HBD 3, PSA 88.85, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WGDLNMCFJZEUHA-ATTGEPADSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 485.58, ALogP 4.09, HBA 6, HBD 0, PSA 65.07, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZSBVCLMPTVSADA-WDJVXPEUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.03, ALogP 4.75, HBA 6, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DVGWFQILDUEEGX-UUOKFMHZSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 282.26, ALogP -2.4, HBA 10, HBD 5, PSA 165.56, QED 0.4
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ISWTXTWJONWIEN-KQYNXXCUSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 296.29, ALogP -1.94, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XBPUFDODTYBKPH-XNIJJKJLSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.39, ALogP -0.37, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BDWHZZCGMJGHSE-KSZLIROESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.47, ALogP 2.07, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1F)NCC(=O)N1CCC[C@H]1C#N
InChIKey: REONINZMBRBGNG-LESCRADOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cc(F)cc(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZTFCMWIQQFMYBA-KSZLIROESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)c(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FHYMUZUWIZNWJI-DAYGRLMNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: VWNKXXAPMLZFHW-KSZLIROESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.48, ALogP 2.95, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): Cl.Oc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: SUICCSIONKTLRB-HLUKFBSCSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.89, ALogP 4.07, HBA 6, HBD 1, PSA 65.74, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccc(N)cc3)cc1)CC2
InChIKey: GGQMUXQOMIDATF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 446.55, ALogP 4.53, HBA 5, HBD 3, PSA 88.85, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: TUZQURVIVXHNQP-WDGPPKDVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 499.61, ALogP 4.4, HBA 6, HBD 0, PSA 65.07, QED 0.43
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KOXWKZKLXNZQAO-ZLPBPMGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 459.59, ALogP 4.18, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VBJKVZXRYLCYGQ-XNIJJKJLSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.28, ALogP 0.94, HBA 10, HBD 5, PSA 151.57, QED 0.39
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZPAVHMFARWZWPX-NVQRDWNXSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.43, ALogP 0.18, HBA 11, HBD 5, PSA 164.46, QED 0.3
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PYKXLSJPWBEPRX-KSZLIROESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.48, ALogP 2.95, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IYGJDXOZUZRYTE-JQHSSLGASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.48, ALogP 2.83, HBA 5, HBD 2, PSA 94.46, QED 0.63
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZGQKJMNPBMEVCC-KSZLIROESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.93, ALogP 2.58, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(Br)cc3)O2)cc1
InChIKey: ZWAWLCPTWISOOC-HLUKFBSCSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.79, ALogP 5.12, HBA 5, HBD 0, PSA 45.51, QED 0.45
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: MRTIEDLPTXQBSF-SDGNKGAVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 718.89, ALogP 7.86, HBA 9, HBD 1, PSA 103.74, QED 0.05
Compound (SMILES): N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: ZXGGCBQORXDVTE-UMCMBGNQSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to Grp78 by isothermal titration calorimetric analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 556.41, ALogP 3.04, HBA 11, HBD 4, PSA 164.36, QED 0.25
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: HAJMAVJUBNXKDC-DAYGRLMNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.37, ALogP 3.24, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: ABIMHEGUHGJRNG-KSZLIROESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.53, ALogP 1.95, HBA 6, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccnc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: CVMNWTRSQUBGFS-NXOAAHMSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.46, ALogP 1.27, HBA 5, HBD 2, PSA 98.12, QED 0.73
Compound (SMILES): Cc1ncsc1[C@H]1C[C@@H]1NC(=O)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XAGGCSSAKUAKQZ-AJNGGQMLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.52, ALogP 1.64, HBA 6, HBD 2, PSA 98.12, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: LJVFBQDICZWIMG-OKZBNKHCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 402.93, ALogP 2.58, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): Cl.N#Cc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: UDWBQIHNKUPTLA-OHIDFYLOSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.9, ALogP 4.23, HBA 6, HBD 0, PSA 69.3, QED 0.54
Compound (SMILES): CSC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: PXJCYQITNKBFPY-MCJVGQIASA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.89, ALogP 3.64, HBA 5, HBD 0, PSA 36.28, QED 0.76
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)cc1
InChIKey: LBDOOMDUIFCAPU-LOTZCKLESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 665.83, ALogP 8.71, HBA 7, HBD 0, PSA 65.41, QED 0.08
Compound (SMILES): CC(=O)c1c(O)cc(O)cc1O
InChIKey: XLEYFDVVXLMULC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 168.15, ALogP 1.01, HBA 4, HBD 3, PSA 77.76, QED 0.55
Compound (SMILES): CC(=O)c1c(O)cccc1O
InChIKey: YPTJKHVBDCRKNF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 152.15, ALogP 1.3, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: TVKGTSHBQZEFEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated LAT phosphorylation
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.3, ALogP 3.51, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C(F)(F)C1
InChIKey: CKWFAXHAVMYEEF-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.4, ALogP 0.44, HBA 6, HBD 1, PSA 64.6, QED 0.74
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)C1
InChIKey: SQYBOLCVZXHFPW-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP -0.49, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1
InChIKey: USWLOKMMUTWFMD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.49, ALogP 6, HBA 5, HBD 0, PSA 51.56, QED 0.38
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12
InChIKey: QYEYUIJWYCBKBG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed as inhibition of NF-kappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 346.46, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1cnc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)s1
InChIKey: VDMYZVVOWGYDCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 360.48, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12
InChIKey: KEWCYYFXAJWDRP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR ligand binding domain expressed in human NP1 cells assessed as glucocorticoid response element transactivation by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 4.16, HBA 5, HBD 1, PSA 85.13, QED 0.54
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2c3ccccc3C1([N+](=O)[O-])c1ccccc12
InChIKey: JWCDMSLSJHQHNS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR ligand binding domain expressed in human NP1 cells assessed as glucocorticoid response element transactivation by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 4.16, HBA 5, HBD 1, PSA 85.13, QED 0.54
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2ccccc2)cc1
InChIKey: BWCQGMDWAWERIV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 422.42, ALogP 2.85, HBA 5, HBD 4, PSA 131.11, QED 0.32
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1
InChIKey: WDBMBYAFMOKUJU-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 436.45, ALogP 3.24, HBA 5, HBD 4, PSA 131.11, QED 0.3
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIKey: YUIXRLAQGAYMLE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.32, ALogP 4.92, HBA 4, HBD 3, PSA 98.18, QED 0.36
Compound (SMILES): CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(N)n1
InChIKey: ZZZQXCUPAJFVBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor (unknown origin)
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 281.33, ALogP 4.14, HBA 3, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIKey: KNTPSJWEFWVLCP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR ligand binding domain expressed in human NP1 cells assessed as glucocorticoid response element transactivation by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2c3ccccc3C1(C#N)c1ccccc12
InChIKey: GURXHUFOBMEVOR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR ligand binding domain expressed in human NP1 cells assessed as glucocorticoid response element transactivation by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2(Br)c3ccccc3C1c1ccccc12
InChIKey: XZXFENOQESZPMK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR ligand binding domain expressed in human NP1 cells assessed as glucocorticoid response element transactivation by GAL4 luciferase reporter gene assay
Measurement: EC50 = 174.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 425.35, ALogP 5.28, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2(Cl)c3ccccc3C1c1ccccc12
InChIKey: WCGWHIDLIWSKKP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR ligand binding domain expressed in human NP1 cells assessed as glucocorticoid response element transactivation by GAL4 luciferase reporter gene assay
Measurement: EC50 = 321.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 380.9, ALogP 5.12, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CC12CC(C)(C(=O)Nc3nccs3)C(c3ccccc31)c1ccccc12
InChIKey: RKZJWUOBFCJJTR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 360.48, ALogP 4.94, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1
InChIKey: IOBZROVFXAOQQI-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 428.47, ALogP 3.58, HBA 5, HBD 4, PSA 131.11, QED 0.31
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: WJTKHEJZIPMAKN-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 456.44, ALogP 3.7, HBA 5, HBD 4, PSA 131.11, QED 0.36
Compound (SMILES): N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F
InChIKey: IENZFHBNCRQMNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5-HT2B receptor (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 401.9, ALogP 4.43, HBA 6, HBD 1, PSA 64.84, QED 0.7
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: DRDSZZCLAHXSAE-BQIDRLATSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of sonic hedgehog signaling in mouse Shh Light2 cells after 30 mins by Bright-Glo luciferase assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.95, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): C[C@@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12
InChIKey: QYEYUIJWYCBKBG-WIXQSORDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radioligand from progesterone receptor by fluorescence polarization assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 346.46, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CC12CC(C)(C(=O)Nc3nncs3)C(c3ccccc31)c1ccccc12
InChIKey: ICFLHQGITDWVMH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 361.47, ALogP 4.34, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): C[C@@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIKey: KNTPSJWEFWVLCP-NFOQDIRWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed as inhibition of NF-kappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 371.47, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): C[C@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIKey: KNTPSJWEFWVLCP-QUENFVSXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in IL-1-beta-stimulated human A549 cells assessed as inhibition of NF-kappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.46, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): Clc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: OILIYWFQRJOPAI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 228.68, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: TVNHSLVVOOKWHG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccccc1
InChIKey: NBXVHJOLIVSNPD-MDZDMXLPSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 299.28, ALogP 3.16, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): Cc1cc(Nc2nn(CC(F)(F)F)c(=O)c3ccccc23)n[nH]1
InChIKey: ZKNCQUCCUXIJKY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 323.28, ALogP 2.73, HBA 5, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(/C=C/C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: LPKOEWTZGVUEJF-BQYQJAHWSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.5, ALogP 3.3, HBA 9, HBD 4, PSA 153.1, QED 0.25
Compound (SMILES): O=C(O)c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: LIGZUQZUEDNPGG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CN(C)CC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NBHOEGCSNLZGCE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.35, ALogP 2.31, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): COc1c(C[C@@H](C)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SRJYZPCBWDVSGO-NHCUHLMSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 790.77, ALogP 6.98, HBA 14, HBD 3, PSA 193.58, QED 0.05
Compound (SMILES): Cc1cc(Nc2nn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: DFYXAPVQNGLJHI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.8, ALogP 3.81, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1
InChIKey: BPFTXGAARBAJDP-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 442.41, ALogP 3.91, HBA 5, HBD 4, PSA 131.11, QED 0.39
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: NOERNAQPKCFUKL-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 470.46, ALogP 3.74, HBA 5, HBD 4, PSA 131.11, QED 0.33
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: JMJSTGZRLYHCCI-CABCVRRESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.48, ALogP 1.67, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): Cc1ccc(C)c(Nc2nccc(-c3nccs3)n2)c1
InChIKey: WPPTYGSKZRVJSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 1817 nM (pChEMBL 5.739999771118164)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: TXFZSDIRXYGOOU-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 484.49, ALogP 4.13, HBA 5, HBD 4, PSA 131.11, QED 0.24
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: XGFCNYXSOCFJIR-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 498.52, ALogP 4.52, HBA 5, HBD 4, PSA 131.11, QED 0.21
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1
InChIKey: YWXALJUJDPVVHS-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 493.5, ALogP 4.65, HBA 5, HBD 4, PSA 130.69, QED 0.24
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1
InChIKey: KVYQKSXTMZHEPB-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 479.47, ALogP 4.61, HBA 5, HBD 4, PSA 130.69, QED 0.26
Compound (SMILES): Cc1cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)cc(C(F)(F)F)c1
InChIKey: ITMOBXZLVLXOOL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 394.42, ALogP 4.51, HBA 6, HBD 2, PSA 70.93, QED 0.67
Compound (SMILES): OCCCOc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: UNGHXZVJQQABCA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 396.39, ALogP 4.12, HBA 7, HBD 2, PSA 80.16, QED 0.58
Compound (SMILES): Cc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1
InChIKey: VBXCDJBVXOKGRQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence polarisation kinase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.34, ALogP 1, HBA 6, HBD 4, PSA 118.95, QED 0.63
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCCCc3ccccc3)cc2)c[nH]1
InChIKey: GTROXDSLWCVOIS-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 445.46, ALogP 3.76, HBA 5, HBD 4, PSA 130.69, QED 0.26
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCCCCc3ccccc3)cc2)c[nH]1
InChIKey: MJFHVHNIHASYLI-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 459.48, ALogP 4.15, HBA 5, HBD 4, PSA 130.69, QED 0.24