lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(CO)CC1
InChIKey: HDTQKIHKZOCWNY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.39, ALogP 0.61, HBA 10, HBD 2, PSA 133.45, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: XZYFGXZTMWAXRL-QKVZEHDSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1743.06
Compound (SMILES): CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: VFVPVDQFWVJTRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 309.35, ALogP 1.56, HBA 5, HBD 2, PSA 115.29, QED 0.89
Compound (SMILES): Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(Cl)ccnc21
InChIKey: XULSDLWEOLKNON-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.83, ALogP 3.3, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CCCn1c(Oc2cccc(OC)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: YMYCBNUDQBLQGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.44, ALogP 3.99, HBA 6, HBD 1, PSA 82.03, QED 0.71
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(NC(=O)CCc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: FOVJQTLLPOZKTJ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of APMA-activated recombinant human MMP-10 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.49, ALogP 1.91, HBA 7, HBD 4, PSA 145.52, QED 0.35
Compound (SMILES): Cc1cc2c(cc1C)-c1occ(C)c1C(=O)C2=O
InChIKey: VCBCAXHKNPCVCB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human HepG2 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 240.26, ALogP 3.25, HBA 3, HBD 0, PSA 47.28, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cc([C@H]2CCCN2c2ccc(F)cc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: JJISBRLBXMGCRF-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.53, ALogP 3.81, HBA 6, HBD 0, PSA 66.23, QED 0.58
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H]([C@H]2O)N(CCc2ccc(C(F)(F)F)cc2)CC3)c1
InChIKey: AKBZSAUQISOIGO-AFYLVLOISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.46, ALogP 4.51, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(-c5nnn[nH]5)cc4)c3c2)cc1
InChIKey: QZIYOWZOZNSBGJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using woodtide as substrate after 10 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 354.37, ALogP 3.78, HBA 5, HBD 3, PSA 103.37, QED 0.46
Compound (SMILES): Cc1nc2c(O)cccn2c(=O)c1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XZIBXVSMGZCFPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: 5-HT1A Receptor Agonism Activity Test: The 5-HT1A receptor agonism activity test (The agonism activity of test compounds on 5-HT1A receptor expressing human recombinant 5-HT1A receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The 5-HT1A receptor agonism activity of test compounds was evaluated through their inhibition on cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM, 8-OH-DPAT was used as a positive control, EC50 value was calculated by the Excelfit software.
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 420.54, ALogP 3.29, HBA 7, HBD 1, PSA 61.08, QED 0.55
Compound (SMILES): c1ccc(-c2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncn2)cc1
InChIKey: WVNOFRZQUMORMI-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel by patch clamp assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.91
Compound (SMILES): CCC(=O)Nc1cccc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: ZCPICLJEDXVPBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/C797S/L858R triple mutant preincubated for 20 mins followed by [33P]ATP addition measured after 2 hrs
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 447.54, ALogP 6.09, HBA 5, HBD 3, PSA 82.7, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C1CCCN1CC2
InChIKey: XRXHNMAIEJGUEL-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 203.28, ALogP 2.39, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CN1CCC(NC(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: ZSADJWPNTYFYBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD9 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 288.35, ALogP 0.69, HBA 4, HBD 2, PSA 70.13, QED 0.85
Compound (SMILES): C[C@@]1(c2cc(CNC34CC(C3)C4)c(F)cc2F)CCSC(N)=N1
InChIKey: TYGINIZGIMDBFT-KJWVSFLRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.44, ALogP 3.27, HBA 4, HBD 2, PSA 50.41, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: QOKVJCWRNJMDNT-AYXCPNKJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 888.83, ALogP 3.39, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): COc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1cccc(C(N)=O)c1
InChIKey: LDYKPEZBHFCCGD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.64, ALogP 4.16, HBA 7, HBD 2, PSA 106.36, QED 0.36
Compound (SMILES): O=C1CCCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: FJTKXDBMWYADJX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect cells using 7-Benzoyloxy-4-trifluoromethyl coumarin substrate in presence of NADP+ by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.92, ALogP 3.91, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: RWMHVMBWEZTTSB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 476.58, ALogP 3.49, HBA 6, HBD 3, PSA 97.9, QED 0.45
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: GBUQCJFFLQLKRJ-QTQZEZTPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 473.9, ALogP 2.5, HBA 10, HBD 3, PSA 123.14, QED 0.4
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12
InChIKey: BDMPOJQCLLWBKA-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 641.25, ALogP 6.36, HBA 10, HBD 2, PSA 115.58, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: MZFAZCYLMYZDDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 263.3, ALogP 0.47, HBA 5, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCOCC2)cc1F
InChIKey: CXCZBWCPIJUCFH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect cells using 7-Benzoyloxy-4-trifluoromethyl coumarin substrate in presence of NADP+ by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.9, ALogP 3.57, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at adrenergic alpha1A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: JIEFHNBYMOMHOJ-IBESPKCESA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 377.44, ALogP 1.7, HBA 5, HBD 0, PSA 54.37, QED 0.55
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1O.Cl
InChIKey: OBNPFXVCHZECQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 301.36, ALogP 3.43, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): Cc1cnc(-c2cc(F)ccc2F)cc1Nc1ccnc2cn[nH]c12
InChIKey: XGYKDWXVWCPZML-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 337.33, ALogP 4.35, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)NC2CCCCC2)CC4)cn1
InChIKey: ZZVZJSLTQPSCKR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in Spodoptera frugiperda insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 477.57, ALogP 2.01, HBA 9, HBD 2, PSA 126.8, QED 0.59
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3Cl)CC2)nc2ccsc12
InChIKey: SEILGWCXQYFGGK-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OQGPQUZUXZJICZ-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 10 mins in presence of [alpha-32P]ATP
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.87, ALogP 1.23, HBA 12, HBD 3, PSA 148.92, QED 0.37
Compound (SMILES): COc1cc2c(ccc(=O)n2C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: NCCGOWLXEQZIMX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.4, ALogP 2.22, HBA 6, HBD 1, PSA 101.19, QED 0.76
Compound (SMILES): O=C(O)C[C@@H]1C[C@H]2CN1c1cc(n3ncc(Cl)c3n1)Nc1cc3c(c(c1)OC/C=C/CO2)N(CC1CC(F)(F)C1)C(=O)CC3
InChIKey: IYJZPSSUGKQBIM-AJLPNKGSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 629.06, ALogP 4.84, HBA 9, HBD 2, PSA 121.53, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NVDGFOWDLBIVFD-ASDGIDEWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 791.7, ALogP -0.95, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC3(CC2)CNC3)c2ccc(C#N)cc2)cc1F
InChIKey: RHEGUOJDLZUPSO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.5, ALogP 2.92, HBA 5, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: YKSCVNZMDCSLTN-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): CNS(=O)(=O)c1sc(N(CCN(C)C)C(=O)Cc2ccc(-c3ccccc3)cc2)nc1C
InChIKey: VAURUZXRHVVODA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.64, ALogP 3.16, HBA 6, HBD 1, PSA 82.61, QED 0.52
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: RUZXXRYUPQCFAF-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 489.39, ALogP 3.69, HBA 8, HBD 1, PSA 94.7, QED 0.42
Compound (SMILES): O=C(CCCC(CCC(=O)Nc1ccccc1)Cc1ccccc1)NO
InChIKey: QANFVEVZXYUNSY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by ELISA-based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N(C)CCN(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DHRXCOGECYNVFA-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Human SGLT2 Inhibition Assay: Human sodium/glucose co-transporter type 2 (SGLT2; accession number P31639; GI:400337) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT2-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT2-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT2 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT2 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were added to the cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 615.84, ALogP 2.67, HBA 8, HBD 4, PSA 122.57, QED 0.27
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccccc12
InChIKey: MUCGSGOMAYJYJQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.93, ALogP 3.66, HBA 9, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Binding affinity to DNAPK (unknown origin) by Kinomescan assay
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1
InChIKey: BQOIGGMSKKKZRK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1 (unknown origin) assessed as decrease in FAM-cAMP hydrolysis after 1 hr by IMAP assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.58, ALogP 2.95, HBA 9, HBD 0, PSA 73.89, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XATLHNQIRONEBQ-AIPFBEDTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of full-length human 11beta-HSD2 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 2 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.58, ALogP 4.32, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCOCC3)cn2)ncc1F
InChIKey: ULIMVSSEPMLVHV-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 4.38, HBA 9, HBD 2, PSA 88.09, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: WEQRXDXDFLBIDK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 400.44, ALogP 4.06, HBA 6, HBD 3, PSA 100.42, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1
InChIKey: LRFMLEVOFMOWPS-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.53, ALogP 1.45, HBA 8, HBD 0, PSA 101.29, QED 0.61
Compound (SMILES): Cc1nc(N(C)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VSTBDMYJXAWENH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 450.62, ALogP 3.84, HBA 9, HBD 2, PSA 82.1, QED 0.59
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCc2ccccc2)cc1
InChIKey: NEDNEEPZMHBIAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 535.48, ALogP 6.86, HBA 5, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1Cl
InChIKey: LOGUQXGSUQJNAE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.29, ALogP 4.3, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2ccc(F)cc2N)cc1
InChIKey: CTRDRSAJXJQHFW-NDEPHWFRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.64, ALogP 4.55, HBA 5, HBD 5, PSA 138.34, QED 0.12
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(F)c(F)c3)nn2)[C@H]1O
InChIKey: HTECVDNTYQJQOS-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-1,1'-sulfanediyl-di-beta D-galactopyranoside from human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 716.69, ALogP 0.8, HBA 16, HBD 6, PSA 201.26, QED 0.1
Compound (SMILES): COc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: OWPIIGLZPMUHEG-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells at -70 mV holding potential after 6 mins by whole cell patch clamp Qpatch method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.51, ALogP 2.02, HBA 8, HBD 1, PSA 105.09, QED 0.69
Compound (SMILES): O=C(c1ccoc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: LVZCCIOSHNXKHJ-FHRHOYQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 444.58, ALogP 4.2, HBA 4, HBD 1, PSA 56.92, QED 0.77
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)cc1
InChIKey: MKVAIHBXTDOGGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.34, ALogP 3.78, HBA 4, HBD 2, PSA 88.52, QED 0.68
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1OC)cc(C)c(=O)n2C
InChIKey: LQDXWIYREJVTTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.46, ALogP 2.54, HBA 7, HBD 1, PSA 110.42, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: XCWDMSLMMNJXMA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 577.77, ALogP 6.92, HBA 7, HBD 2, PSA 94.6, QED 0.27
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC(F)F)n2)CC1
InChIKey: YDJMKEIHCDSIFC-PPJWLVRDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 525.6, ALogP 2.29, HBA 8, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): O=C(NCCc1nccs1)c1ccc2c(SSc3cccc4nc(C(=O)NCCc5nccs5)ccc34)cccc2n1
InChIKey: ZZWWQLNFHHEYRR-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.83, ALogP 6.44, HBA 10, HBD 2, PSA 109.76, QED 0.16
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(CCc3ccc(OC)cc3)C1=O)N2
InChIKey: MWNUDTXWOMXGKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 472.55, ALogP 2.77, HBA 6, HBD 2, PSA 96.43, QED 0.58
Compound (SMILES): COc1c(Br)cc2cc(-c3nnn[nH]3)c(=O)oc2c1Br
InChIKey: NAGQXCSFWPAMNH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at TEV protease cleavage site linked GAL4-VP16-fused GPR35 in human Tango GPR35-bla U2OS cells assessed as induction of TEV protease-tagged beta-arrestin recruitment incubated for 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 14060 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402, ALogP 2.51, HBA 6, HBD 1, PSA 93.9, QED 0.66
Compound (SMILES): CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NC)cnc34)cccc2c1
InChIKey: QNMAPJPZQPPOIL-UHFFFAOYSA-N
Target: STAM-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: O95630
Assay: Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 434.55, ALogP 4.3, HBA 6, HBD 2, PSA 83.98, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCOc1ccc2ccc(=O)oc2c1
InChIKey: MAYQUXWUTAAHEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 483.35, ALogP 5.58, HBA 5, HBD 2, PSA 80.57, QED 0.25
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CC2)c1
InChIKey: ZCIUDTXQLWEQBO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 311.43, ALogP 3.6, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1cc(OC)c(OC)cc1Br
InChIKey: CLCFASDATULIBW-GXSJLCMTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydration method
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.22, ALogP 3.21, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)C2)n1
InChIKey: GGRVRRFOVWKWMD-HDICACEKSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/CyclinD3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.93, ALogP 3.93, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): Cc1cc(COc2ccc(CCC(=O)O)cc2C)cc(Oc2ccccc2)c1
InChIKey: OFTSPBHNJHDPAO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.45, ALogP 5.69, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCCCC3)cc2N1
InChIKey: CKHSPSSFBYYIBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 316.45, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: LTVDAIYNTVRBTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 646.04, ALogP 4.15, HBA 12, HBD 1, PSA 194.68, QED 0.15
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: VBDWPMSMXRIPGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 75200 nM (pChEMBL 4.124000072479248)
Descriptors: MW 561.73, ALogP 5.89, HBA 9, HBD 2, PSA 117, QED 0.27
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@]21CC[C@@H](OC)[C@H](C)C1
InChIKey: LNZBKHMXPFCMOB-OCTYJMGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 378.48, ALogP 3.06, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1sccc1OC.Cl
InChIKey: CTMROLREBABUQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 321.42, ALogP 3.8, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CCC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: RDZUOGAZZXZDPY-WNXIRNOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at recombinant human MOR expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 377.48, ALogP 3.79, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4occc34)cc2)CC1
InChIKey: OVSVIUOGHPWXNH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 432.49, ALogP 2.69, HBA 8, HBD 3, PSA 115.21, QED 0.43
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: ANCQWHLMXBDLTA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.43, ALogP 5.96, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: MAMJJUJHDIXUHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.31, ALogP 1.25, HBA 5, HBD 4, PSA 116.22, QED 0.54
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: UDNJJABYGHGSGZ-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of recombinant human PDK4 in presence of E1 protein incubated for 10 mins by titration assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 503.58, ALogP 0.41, HBA 8, HBD 5, PSA 179.29, QED 0.36
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: VJFMIBISXQANRG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.67, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): Nc1n[nH]c(N2CCC(CNC(=O)c3ccc(Br)cc3)CC2)n1
InChIKey: MVOJJFRTLALKAJ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.26, ALogP 1.8, HBA 5, HBD 3, PSA 99.93, QED 0.75
Compound (SMILES): CNCCCc1cccc(CCc2cc(C)cc(N)n2)c1
InChIKey: CUTMJYPBBFYFJH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 20117 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.42, ALogP 2.91, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CNCCO)cc2)c1
InChIKey: YBBIVPIUIQVWRS-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 425.55, ALogP 3.63, HBA 5, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCC(F)(F)F)C1
InChIKey: VUOSLPBNXHPSJG-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.39, ALogP 1.8, HBA 5, HBD 2, PSA 90.98, QED 0.8
Compound (SMILES): COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(CC(C)C)c(=O)[nH]c3=O)N2)c1
InChIKey: WUSQUKNNIKUUSM-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Antagonist activity at human GLP-1R expressed in TREx293 cells co-expressing cAMP sensitive luciferase assessed as inhibition of exendin-4-induced cAMP accumulation after 90 mins by GloSensor cAMP assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 464.37, ALogP 3.39, HBA 6, HBD 2, PSA 88.48, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3c(Cl)cccc3c2=O)c1
InChIKey: LRUDOCFWLJYLRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2=O
InChIKey: QZEQIKIXOMIHER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 Receptor Antagonism Activity Test: The D2 receptor antagonism activity test (The antagonism activity of test compounds on D2 receptor expressing human recombinant D2 receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The D2 antagonism activity of test compounds was evaluated through their inhibition on dopamine-induced decrease of cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM, risperidone was used as a positive control, IC50 value was calculated by the Excelfit software
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 422.55, ALogP 3.11, HBA 7, HBD 0, PSA 58.44, QED 0.65
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCCN(C)C)c(C)c1
InChIKey: PVNDGPVAGMGTLC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 383.58, ALogP 5.84, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)cc1
InChIKey: JIEXAWZNKMHLBP-NXVVXOECSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 473.49, ALogP 1.37, HBA 8, HBD 3, PSA 173.86, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)cc1
InChIKey: HTCPNTMZIFPYSY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 573.14, ALogP 6.01, HBA 7, HBD 2, PSA 92.15, QED 0.14
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)ccc3F)cc1CC2
InChIKey: FJESFDXNJMFUKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 598.7, ALogP 5.27, HBA 7, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: UUHBORGJBOZMRT-KMSCUOMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 844.76, ALogP 2.41, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: JNOPCQSOHNYICW-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Caliper Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 356.45, ALogP 2.65, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: GIODDBAYPWNJIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 3493 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): CC1(C)Oc2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: GKSJYHYFOSVYBN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 616.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 472.87, ALogP 7.85, HBA 2, HBD 1, PSA 37.91, QED 0.3
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc12
InChIKey: NHLHTGDNMWUOMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 461.52, ALogP 2.68, HBA 8, HBD 2, PSA 103.17, QED 0.31