lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2sccc21
InChIKey: MZTCYYQIDUNFSM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 36.37 nM (pChEMBL 7.440000057220459)
Descriptors: MW 500.67, ALogP 5.58, HBA 6, HBD 2, PSA 58.53, QED 0.36
Compound (SMILES): CCN1CC2(CCN(CCc3ccccc3F)CC2)O[C@H](C)C1=O
InChIKey: LYZONYJDSRWDIH-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.44, ALogP 2.47, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): S=C(NNc1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: QAPZEXCQOSDZQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by FRET assay
Measurement: IC50 = 8264 nM (pChEMBL 5.079999923706055)
Descriptors: MW 287.34, ALogP 2.73, HBA 4, HBD 3, PSA 54.55, QED 0.6
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(Br)c(F)c2)CC1
InChIKey: RGSYGPVASMPYGO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.38, ALogP 4.72, HBA 3, HBD 2, PSA 40.29, QED 0.6
Compound (SMILES): COc1cc(F)c2nc(N3CC[C@@H](F)[C@H](N)C3)n(Cc3ncc(Cl)cn3)c2c1
InChIKey: LAVRDVHZGGEPJZ-TZMCWYRMSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 channel transfected in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 408.84, ALogP 2.55, HBA 7, HBD 1, PSA 82.09, QED 0.71
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: MNNPXTZWADKUJP-SDNWHVSQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 406.53, ALogP 4.63, HBA 3, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCN(CC2CC2)C[C@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: IIDSHAJKXPUYSL-CTNGQTDRSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 522.56, ALogP 3.05, HBA 7, HBD 2, PSA 113.25, QED 0.47
Compound (SMILES): CCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)C
InChIKey: KGYHGXCPJHDDDO-VMPREFPWSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741 residues) expressed in Escherichia coli using Ac-Gln-Pro-Lys-Lys(Ac)-AMC (oxo-10) as substrate by fluorescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 622.84, ALogP 4.45, HBA 5, HBD 6, PSA 136.38, QED 0.1
Compound (SMILES): CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4F)n[nH]c3n2)CC1
InChIKey: QROQTLNVCIGXBV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of [IRSl_pY1172(dPEG8)pY1222] peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 to 60 mins followed by substrate addition and measured for 10 mins by fluorescence method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 360.82, ALogP 3.13, HBA 5, HBD 2, PSA 83.72, QED 0.73
Compound (SMILES): Clc1cnc(NC2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12
InChIKey: PMUBYPSZTKVHAW-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.86, ALogP 3.78, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): Cc1ccc(C2=NC(C)(O)CC(C(C)C)[Se]2)cc1
InChIKey: TWVFMERGGNGVGH-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 310.3
Compound (SMILES): CC1(C)CN(c2ccc(C#N)cn2)CCN1C(=O)CCS(=O)(=O)c1cccc2ncsc12
InChIKey: DXZVRMFDDKCSOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.59, ALogP 2.85, HBA 8, HBD 0, PSA 107.26, QED 0.57
Compound (SMILES): COc1cc(C(=O)N2CC(C)(CCO)OC[C@H]2C)cn2nc(NCc3cccc(Cl)c3)nc12
InChIKey: STGDEIPTGKMLGZ-NKTHEXPSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 473.96, ALogP 3.01, HBA 8, HBD 2, PSA 101.22, QED 0.54
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIKey: DVGGUAWOXMXGAY-STZFKDTASA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 430.41, ALogP 4.15, HBA 6, HBD 1, PSA 99.13, QED 0.36
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccco1
InChIKey: KUIKFKVGTYSNAG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 482.56, ALogP 6.26, HBA 5, HBD 2, PSA 80.57, QED 0.27
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3ccc(Br)cc3)nc2n1
InChIKey: WFPDAIOQIWUJFZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 444.33, ALogP 5.37, HBA 6, HBD 1, PSA 55.11, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCC2=O)cc1-c1ccccc1
InChIKey: XJSCTVQZGQHBJQ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 324.34, ALogP 2.12, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)NCC4CC4)CC3)nc12
InChIKey: IYIOQOMDPZXYML-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.49, ALogP 3.78, HBA 6, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): CC(C)n1cc(C#N)c2cc(-c3noc(=O)[nH]3)ccc21
InChIKey: GKFZJGRVNJQTDP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 268.28, ALogP 2.44, HBA 5, HBD 1, PSA 87.61, QED 0.77
Compound (SMILES): O=S(=O)(Oc1cccc(Cl)n1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: ILGHHYAZLKVMPZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 471.92, ALogP 4.01, HBA 7, HBD 2, PSA 105.95, QED 0.43
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)C(C)C
InChIKey: HBUTXDXKCCRDLP-UILVTTEASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1171.41
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccc(C(F)(F)F)cc2)n1
InChIKey: MZKOGMKOZUXLIX-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.48, ALogP 3.94, HBA 6, HBD 1, PSA 86.09, QED 0.49
Compound (SMILES): O=C(CCCCCNC(=S)N/N=C(\c1ccccc1)c1cccc([N+](=O)[O-])c1)NO
InChIKey: SURINXAQALSLAY-ZBJSNUHESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 429.5, ALogP 2.88, HBA 6, HBD 4, PSA 128.89, QED 0.11
Compound (SMILES): CC(C)(C)c1n[nH]c2c1C(c1cccc(Cl)c1)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: BONNKCHLICPOJX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 432.91, ALogP 5.77, HBA 4, HBD 1, PSA 75.02, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1F
InChIKey: NVFWVYMGEIBQMR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 428.46, ALogP 4.16, HBA 5, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): O=C(Nc1cccc(N2CCC(F)(F)CC2)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: UGTYNSXJARXMJJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 80 mins by ADP-Glo reagent based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.66, ALogP 4.29, HBA 6, HBD 3, PSA 101.98, QED 0.46
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4cc(C(F)(F)F)ncc4Cl)C3)c(N)c12
InChIKey: JHGKIMUFWUWPBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.3, ALogP 3.92, HBA 7, HBD 2, PSA 97.03, QED 0.59
Compound (SMILES): CCCCCn1cc(-c2ccc(OC)cc2)nc1N.Cl
InChIKey: AFRDPCPDVBNQHZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 259.35, ALogP 3.33, HBA 4, HBD 1, PSA 53.07, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)[C@H](C)Oc2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1
InChIKey: PJXPUPWAJMKDTG-FQGJTKFESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 3.96, HBA 4, HBD 0, PSA 63.68, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ZKKFRVBNBSGHFM-XRAYOBHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1436.77
Compound (SMILES): COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: PXSBFYGLWIBEME-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 387.24, ALogP 4.25, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccc(F)cc2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: BDMKAHJBUJKFSQ-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 410.33, ALogP 2.71, HBA 6, HBD 1, PSA 86.11, QED 0.65
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccc(F)cc1
InChIKey: MQVAGALHVSCWLQ-NHDMYCFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human recombinant mGlu2 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.36, ALogP 0.64, HBA 5, HBD 4, PSA 120.85, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)/C=C1\Nc2cc(C#N)ccc2NC1=O
InChIKey: WFHVALQFRODLAX-DHDCSXOGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 319.32, ALogP 2.7, HBA 5, HBD 2, PSA 91.22, QED 0.67
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(-c3cn[nH]c3)cccc12
InChIKey: CHJCVDBWTBLBFK-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): CCCC[N+]1(C)CCN(c2ccc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)cc2)CC1.[Br-]
InChIKey: QRIXZTPEWPWMTQ-YHLMHSEJSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 435.59, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(F)cc3)cc2)[C@H]1NC(C)=O
InChIKey: YMZMHCVYHDYKSZ-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 498.6, ALogP 4.36, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): COc1cc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc(C(C)C)c1
InChIKey: OAGIYTOEYNTBEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 445.35, ALogP 6.49, HBA 4, HBD 1, PSA 60.45, QED 0.45
Compound (SMILES): CC(C)(CO)CNC1=NC(=O)/C(=C/c2csc(-c3ccccc3O)n2)S1
InChIKey: MEWSUMCMVQTLCK-AUWJEWJLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 389.5, ALogP 3.09, HBA 7, HBD 3, PSA 94.81, QED 0.68
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(C(=O)CCCN(C)C)C3)nc1-c1cnn(C(C)C)c1
InChIKey: KXVRPDIZAKOBGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 461.61, ALogP 4.2, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(O)cc2)sc2c1C(C)CCC2
InChIKey: LKGRZOMUWRNVEY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.53, ALogP 4.88, HBA 5, HBD 3, PSA 70.59, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2OCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: QHABILYKHPOUFD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full-length C-terminal FLAG-His tagged HDAC1 (1 to 482 residues) expressed in Sf21 insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 503.58, ALogP 4.91, HBA 6, HBD 3, PSA 119.75, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1
InChIKey: SWLITVBFNMJYLD-BWAHOGKJSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length His-tagged BAX expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 min followed by FITC-BIM addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 = 703.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.53, ALogP 4.18, HBA 9, HBD 2, PSA 120.14, QED 0.4
Compound (SMILES): CN(C)Cc1c(O)c(O)cc2ccc(=O)oc12
InChIKey: OXMXVUGORCLERF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 235.24, ALogP 1.27, HBA 5, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)n2cc(/C=N/n3cnnc3)c3ccccc32)cc1
InChIKey: FBBMRTIYSYHNBF-LSHDLFTRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.36, ALogP 3.11, HBA 6, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): O=C1OCc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIKey: RXYPIDNOZHMWNS-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 635.61, ALogP 5.49, HBA 6, HBD 0, PSA 96.88, QED 0.15
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@](O)(C(F)(F)F)C1
InChIKey: DGAHHZJXLPZBGT-RCDICMHDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 542.48, ALogP 3.95, HBA 6, HBD 4, PSA 106.17, QED 0.37
Compound (SMILES): COc1ccccc1-c1cc(Nc2ccc3c(C)c(C(C)=O)c(=O)oc3c2)ncn1
InChIKey: BPVRBKCKGLCMHX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 401.42, ALogP 4.51, HBA 7, HBD 1, PSA 94.32, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(OC)c3)CC2)nc1-c1ccccc1
InChIKey: ODZVMGKRPLQMBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 78.99 nM (pChEMBL 7.099999904632568)
Descriptors: MW 553.64, ALogP 3.11, HBA 9, HBD 1, PSA 131.03, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1OC.[Br-]
InChIKey: VGTPSQFSPGENRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 349.41, ALogP 3.29, HBA 3, HBD 1, PSA 51.44, QED 0.69
Compound (SMILES): O=C(N[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(Cc2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: SXSAVXJKOFCCPJ-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 598.11, ALogP 4.89, HBA 4, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2ncn(CC(=O)NCCn3ccc4c(N)ncnc43)n2)cc1C
InChIKey: RXUMEIKBRRTYMR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate incubated for 1 hr by MTase-glo based luminescence assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 433.48, ALogP 1.29, HBA 9, HBD 3, PSA 145.64, QED 0.4
Compound (SMILES): C#CCN1CCC(COC(=O)N(C)CC)CC1
InChIKey: CULWUIGVFNMPBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.33, ALogP 1.42, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CCC(=O)N(CCN1CCC(CCc2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: UESSJLRZWIBRSB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.56, ALogP 4.78, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: KMAXDIQJDWHUII-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 360.41, ALogP 1.04, HBA 6, HBD 2, PSA 106, QED 0.75
Compound (SMILES): CCC(=O)N(CCCCN1CCC(Cc2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: QSHITXHQSAECLX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.59, ALogP 5.17, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: XLSPAQZBGILSJQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.53, ALogP 6.05, HBA 5, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): N#CC1=C(NCCC(=O)NCc2ccccc2C(=O)O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: WQTHGCHYXVDNIX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human full-length N-terminal His6-tagged Bcl2 (2 to 206 residues) expressed in Escherichia coli S12 extract measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 612.51, ALogP 6.18, HBA 6, HBD 3, PSA 119.29, QED 0.21
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(N3CCCCC3)nn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: OUUAJFAMODVKGZ-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.45, ALogP 2.66, HBA 8, HBD 1, PSA 93.76, QED 0.6
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LBOGVWLKUREGLH-LHTYZOCXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1108.7
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)NS(=O)(=O)/C=C/c1nccs1
InChIKey: MVDKSHNFKYUWMW-ZZXKWVIFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.37, ALogP 4.3, HBA 5, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCC[C@H]1NC[C@H](N)[C@@H]1O.Cl.Cl
InChIKey: YLWZQNNVEQGQAV-VWRRVXQQSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin)
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.51, ALogP 3.74, HBA 3, HBD 3, PSA 58.28, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3nsc4ccccc34)CC2)cc1
InChIKey: ZSYZODAGADSAAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.54, ALogP 3.85, HBA 6, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)[nH]c2ccc(Cl)cc12
InChIKey: HBIKXUBYLBYJDZ-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 300.75, ALogP 3.6, HBA 2, HBD 2, PSA 68.11, QED 0.78
Compound (SMILES): N#CN1CC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
InChIKey: GLBHJLVVSAFXIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.41, ALogP 2.43, HBA 5, HBD 2, PSA 97.7, QED 0.81
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccc(N)cc4)nc4ccccc34)CC1)O2
InChIKey: MTOHKQLQHCHPDN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509.61, ALogP 5.08, HBA 7, HBD 1, PSA 103.34, QED 0.38
Compound (SMILES): CCOCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: FKCNXNPZSKIRIX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Competitive antagonist activity at human RXRA/RXRA expressed in African green monkey COS7 cells assessed as reduction in bexarotene-induced receptor activation by RXRE-dependent luciferase reporter gene assay
Measurement: Kd = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 504.55, ALogP 6.51, HBA 5, HBD 1, PSA 73.58, QED 0.37
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(NCC4(F)CNC4)n3)ccc2cn1)C1CC1
InChIKey: OFHCIXXSOGVQOS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission.Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated ("0% Control") and phosphorylated ("100% control") forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (luM top) was run to serve as a positive compound control.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 392.44, ALogP 2.76, HBA 6, HBD 3, PSA 91.83, QED 0.6
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c(N(C)C)nc23)ccn1
InChIKey: NAMFYDOBYQPJCQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 299.33, ALogP 1.87, HBA 7, HBD 0, PSA 64.78, QED 0.73
Compound (SMILES): CCCCCn1cc(Cc2ccccc2)nc1N.Cl
InChIKey: CZAWLEXNMDQBBO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 243.35, ALogP 3.25, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): CO[C@@H]1C(C)(O)O[C@@H]2C[C@@]1(OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: UOWMLSNDIUHZQO-ICTDUMCDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 483.52, ALogP 4.1, HBA 7, HBD 2, PSA 86.88, QED 0.39
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ASMWBPNCBDZFBV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 500.59, ALogP 4.84, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cncnc2)CC1
InChIKey: DAUDGFGWHFCRND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.85, ALogP 2.88, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): c1ccc2c(COc3n[nH]c4ccccc34)cccc2c1
InChIKey: LFSTURXYQCHDCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.32, ALogP 4.3, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): O=C(O)c1ccc2c(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)n[nH]c2c1
InChIKey: VRZWWESCFAYFJJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 559.43, ALogP 6.63, HBA 6, HBD 2, PSA 104.48, QED 0.25
Compound (SMILES): CN(C)c1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)c3ccccc3n2)cc1
InChIKey: RFXZDAJIYKJWCO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 537.66, ALogP 5.56, HBA 7, HBD 0, PSA 80.56, QED 0.34
Compound (SMILES): O=C(CCl)Nc1ccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)cc1
InChIKey: FBGBJRDVBCRJAH-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.96, ALogP 4.08, HBA 6, HBD 2, PSA 108.28, QED 0.35
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: DHRKJBYHWMEUCK-XLIKFSOKSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of C-terminal HSP90beta (527 to 724 residues) (unknown origin) interaction with CYP40 measured after 30 mins by AlphaLISA assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 653.78, ALogP -1.13, HBA 9, HBD 9, PSA 238, QED 0.12
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(CCCCCF)n1
InChIKey: DXJSOULNNMGREX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 327.44, ALogP 2.82, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): CN1CC(=O)N(CCCCN2CCN(c3cccc4sccc34)CC2)c2ccccc2C1=O
InChIKey: YHOBSYHOPLONDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) preincubated for 60 mins followed by addition of Eu-cAMP and measured after 60 mins by plate reader method
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 462.62, ALogP 3.92, HBA 5, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): Fc1cc(F)cc(OCc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: IJEQTEVIXYPEPD-FNORWQNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.37, ALogP 4.99, HBA 3, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1
InChIKey: JBHQCBYYVWDOOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 1904 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.31, ALogP 6.03, HBA 3, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: FCEDZVAVRKXWMU-IBGZPJMESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.46, ALogP 2.07, HBA 6, HBD 2, PSA 108.28, QED 0.49
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=S)N3CC[C@H](O)C3)c2n1
InChIKey: WXAPPLXJQZTWJT-OCCSQVGLSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.5, ALogP 2.97, HBA 6, HBD 2, PSA 68.93, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3)nn2)cc1
InChIKey: FYNDRQYTFJJMIO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.4, ALogP 4, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC(C)CC(=O)N1CCCc2cc(CNC(=O)c3ccc(Cl)cc3)cnc21
InChIKey: ANTQGOOFIFEKRJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.9, ALogP 3.99, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: VJEQPNRMMOUJHW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.58, ALogP 3.91, HBA 10, HBD 2, PSA 102.91, QED 0.41
Compound (SMILES): O=C(Nc1cnn(-c2cc(C(=O)NC3CNC3)cs2)c1)Nc1ccccc1Cl
InChIKey: VBQBWSUTLCKKFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.89, ALogP 2.93, HBA 6, HBD 4, PSA 100.08, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@@H]1CCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)CSCC(=O)N1
InChIKey: OUAGKMFGXAZQIL-SJRQMVEQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 4824.54
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(C(O)C4CCOCC4)nc32)[C@@H](F)[C@@H]1O
InChIKey: IQWCEMPDDQKQPG-QEFRFWECSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 609.49, ALogP 1.57, HBA 12, HBD 6, PSA 218.61, QED 0.21
Compound (SMILES): O=C(O)c1cc(-c2cccc(CCO)c2)ccc1O
InChIKey: NOVWFHAPPKWJRX-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 258.27, ALogP 2.29, HBA 3, HBD 3, PSA 77.76, QED 0.79
Compound (SMILES): O=C(C1CC1)n1nc(C(F)(F)F)c2cnccc21
InChIKey: PDNZXMBXLLVNTN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 255.2, ALogP 2.5, HBA 4, HBD 0, PSA 47.78, QED 0.79
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: XBXIOUVYDBSJNN-CTLOQAHHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.05, ALogP 6.07, HBA 5, HBD 1, PSA 71.73, QED 0.44
Compound (SMILES): CN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(=O)(=O)N5CCC(C)(O)C5)ccc34)n2)C1
InChIKey: MVGDWWDXFJNLNG-NGMICRHFSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.6, ALogP 3.3, HBA 7, HBD 3, PSA 114.45, QED 0.46
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1cccc2ccccc12
InChIKey: PIDJMQNHGXPKRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 330.43, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccc(N)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: VJQLSUWWJJVCAJ-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 429.4, ALogP 3.41, HBA 6, HBD 3, PSA 116.96, QED 0.54