lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC(Oc2cccc3[nH]c(-c4n[nH]c5cc(C(F)F)ccc45)cc23)C1
InChIKey: LBCGVXHTXJMXAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 422.44, ALogP 4.81, HBA 3, HBD 2, PSA 74.01, QED 0.45
Compound (SMILES): O=C(Nc1cc(O)cc(O)c1)c1cc(Cl)ccc1O
InChIKey: WUDULICAOFQPCJ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.68, ALogP 2.71, HBA 4, HBD 4, PSA 89.79, QED 0.68
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cnoc2)n2c(nc3ccccc32)N1
InChIKey: NBTMDMHJDZLIBA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 338.37, ALogP 3.26, HBA 7, HBD 1, PSA 82.18, QED 0.74
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1cccc(OC)c1
InChIKey: GBPWTNHLWXGEIK-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 292.36, ALogP 2.45, HBA 6, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccccc1
InChIKey: TXPSXZIHPCEXFF-OAQYLSRUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 548.54, ALogP 4.06, HBA 4, HBD 1, PSA 90.03, QED 0.45
Compound (SMILES): O=c1c2ccc(OCCN3CCCC3)cc2oc2cc(OCCN3CCCC3)cc(O)c12
InChIKey: MIYYUTVRKWENFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 438.52, ALogP 3.6, HBA 7, HBD 1, PSA 75.38, QED 0.54
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(C)(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KJGPTLRDVLLNKQ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 663.54, ALogP 4.81, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: JZWYAKQKQPTWNS-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 660.5, ALogP 5.2, HBA 9, HBD 2, PSA 138.52, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1C[C@]12CCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FHNMOTPPVMNTJS-BWQBABIRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cnccc21
InChIKey: FIDFAZRWFAAYIC-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 375.48, ALogP 3.98, HBA 6, HBD 0, PSA 57.64, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N12
InChIKey: MSJBTEJXCBLQIY-BDTNDASRSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.51, ALogP 3.75, HBA 2, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): CNS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: OMSGDGCRLHEYJX-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 338.39, ALogP 3.56, HBA 4, HBD 1, PSA 72.2, QED 0.62
Compound (SMILES): CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: BWBKHGUAKRTYDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 297.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 431.66, ALogP 6.84, HBA 3, HBD 1, PSA 47.56, QED 0.24
Compound (SMILES): O=C(NO)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIKey: CMCAUVXAOBKXNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 12578 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 2.17, HBA 4, HBD 2, PSA 71.33, QED 0.57
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2F)cc(OC)c1OC
InChIKey: WNVRTMGRXBPZGW-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 485.56, ALogP 3.61, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCNCC2)c1
InChIKey: AUZPDOKGNIPUKF-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 399.88, ALogP 2.32, HBA 5, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3=CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: ZJLQYQGLIFURMZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 473.49, ALogP 7.27, HBA 2, HBD 2, PSA 49.33, QED 0.33
Compound (SMILES): CCCCCCN(CCCCCC)CC(=O)N(CCC(=O)O)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: DJQVHAFUQICALS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 285.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 497.7, ALogP 3.64, HBA 5, HBD 2, PSA 121.01, QED 0.28
Compound (SMILES): N#C[C@@H]1C[C@H]1C(=O)N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
InChIKey: OCNRQCROIYCWQL-QULAYQROSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 412.43, ALogP 0.4, HBA 9, HBD 3, PSA 131.99, QED 0.6
Compound (SMILES): COc1ccc(-c2[nH]c3ccc(C4CCN(C(C)=O)CC4)cc3c2C)cc1OC
InChIKey: UPDYWYFZJKAQDZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.5, ALogP 4.89, HBA 3, HBD 1, PSA 54.56, QED 0.69
Compound (SMILES): Cc1cccc2nc(-c3cccc(NC(=O)CCCc4ccccc4)c3)[nH]c12
InChIKey: NTROMPLHPUUKSF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 369.47, ALogP 5.5, HBA 2, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): CN(C)CCCN(C)c1nc(N(C)CCC#N)c2c(ncn2C)n1
InChIKey: LWBJWZVHFCBFLJ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.44, ALogP 1.1, HBA 8, HBD 0, PSA 77.11, QED 0.72
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NCC(C)=O)n1
InChIKey: DHBMOABPBBTTBA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 11710 nM (pChEMBL 4.929999828338623)
Descriptors: MW 318.43, ALogP 3.2, HBA 7, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): Nc1nc(N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: UKAIQCQVGWACLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 457.54, ALogP 1.9, HBA 10, HBD 2, PSA 144.47, QED 0.47
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccccn3)n2-c2ccccc2F)C1)c1ccnc2cccnc12
InChIKey: YJZCHZMPLVJNHG-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 465.49, ALogP 4.09, HBA 7, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: DAMCTUGVHREIJA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2116 nM (pChEMBL 5.670000076293945)
Descriptors: MW 312.37, ALogP 2.93, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C(NCc1ccc(F)cc1)[C@@H]1Cc2c([nH]c3ccccc23)CN1
InChIKey: LRVUOCABDZPTEL-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.37, ALogP 2.64, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): Nc1ccc(-c2cncc3ccc(OC[C@@H]4CCNC4)cc23)cc1
InChIKey: NWSMRNSJBGCKML-CQSZACIVSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.41, ALogP 3.47, HBA 4, HBD 2, PSA 60.17, QED 0.72
Compound (SMILES): CCCCCc1cc(OCCCCCCCCCCC(=O)NC2CC2)cc(OC(C)C)c1
InChIKey: UNJTZCBUUXFOBZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.69, ALogP 7.37, HBA 3, HBD 1, PSA 47.56, QED 0.23
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3ccc[nH]c3=O)nccc12
InChIKey: PTRQGKXVMMTABG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.42, ALogP 2.61, HBA 6, HBD 1, PSA 80.34, QED 0.76
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(O)c(C(=O)/C=C/c3cccc(-c4ccccc4)c3C)c2)CC1
InChIKey: NRLLBZHRBJDYCH-WYMLVPIESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 454.57, ALogP 4.93, HBA 4, HBD 1, PSA 60.85, QED 0.42
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccc(C(=O)OC)cc3)CC2)c(=O)c2ccccc12
InChIKey: ONUXCVSFYHTLRV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 535.6, ALogP 1.57, HBA 10, HBD 1, PSA 123.07, QED 0.39
Compound (SMILES): CN1[C@H](COc2cncc(Cl)c2)C[C@H]2C[C@H]21
InChIKey: APBRBJOIYDBKFZ-PTOFAABTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 238.72, ALogP 2.21, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): O=C(O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1
InChIKey: AWBDBLSUZBKJLN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.73, ALogP 3.62, HBA 6, HBD 3, PSA 121.52, QED 0.62
Compound (SMILES): Cc1cc(C)c(-c2cccnc2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: XFAGSPIULJRXGV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 409.49, ALogP 5.59, HBA 4, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3ccc(F)cc3)oc2c1
InChIKey: PXWXUMLKMCIBDU-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 319.27, ALogP 4.2, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1
InChIKey: DJHZXMRGQMOADC-MRXNPFEDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 502.48, ALogP 3.79, HBA 8, HBD 1, PSA 111.89, QED 0.44
Compound (SMILES): C[N@+]12CC[C@H](CC1)[C@@H](OC(=O)Nc1ccccc1-c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIKey: RTRVRBYWISDNTN-SQFUCIKYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 337.44, ALogP 4.14, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC1(C)OB(c2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)OC1(C)C
InChIKey: NIRSZJKISIXDDH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 13090 nM (pChEMBL 4.880000114440918)
Descriptors: MW 392.2
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3)cc1
InChIKey: BLXWUTJLFOBGGQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 536.64, ALogP 5.06, HBA 9, HBD 3, PSA 97.89, QED 0.31
Compound (SMILES): CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: CYUSCEPWNDYKIP-IHRRRGAJSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 401.51, ALogP -1.5, HBA 6, HBD 6, PSA 176.64, QED 0.19
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1F
InChIKey: APFZUNBSYNZMFG-QGZVFWFLSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 543.69, ALogP 5.7, HBA 8, HBD 2, PSA 100.36, QED 0.28
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCC(C)(C)C#N)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: NDUQBOOKZMSFRQ-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 672.55, ALogP 5.59, HBA 7, HBD 2, PSA 132.26, QED 0.33
Compound (SMILES): Nc1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)c1
InChIKey: KFLYQNSJGKRCNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 441.54, ALogP 3.24, HBA 8, HBD 2, PSA 83.95, QED 0.46
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O
InChIKey: RWAZIRJDFISUJH-QUCCMNQESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 519.58, ALogP 2.82, HBA 7, HBD 2, PSA 109.46, QED 0.54
Compound (SMILES): CCO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIKey: NHSANTONQVVKKW-REWPJTCUSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B by TR-FRET based competition binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 406.53, ALogP 5.23, HBA 3, HBD 2, PSA 65.56, QED 0.59
Compound (SMILES): C=C1CC(c2ccccc2)(C(Br)c2ccccc2)OC1=O
InChIKey: VCACYUXUEIWWBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.22, ALogP 4.52, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): CC[C@@]12C=C(CO/C(=N/c3cccc(F)c3)SC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: INJGVYQYSAACJC-IXUGJBATSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 30660 nM (pChEMBL 4.510000228881836)
Descriptors: MW 475.63, ALogP 6.79, HBA 5, HBD 0, PSA 29.76, QED 0.31
Compound (SMILES): O=C([C@H]1CC[C@H](c2nn[nH]n2)CC1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(OCc4c(F)cccc4C(F)(F)F)cc3CC[C@@H]12
InChIKey: BTBLMRFAXUGTMR-KYNBKCAXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 701.72, ALogP 6.27, HBA 7, HBD 1, PSA 118.14, QED 0.18
Compound (SMILES): CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: IGGCLPHXCBCRCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 417.63, ALogP 6.6, HBA 3, HBD 1, PSA 47.56, QED 0.27
Compound (SMILES): COc1ccc(C(=O)O/N=C(\C)c2nc3ccccc3[nH]2)cc1
InChIKey: VKCNVZXFBITMNA-RGVLZGJSSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.33, ALogP 3.15, HBA 5, HBD 1, PSA 76.57, QED 0.46
Compound (SMILES): COc1cc(C2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: GKUJIBVNBLOCAX-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 474.57, ALogP 3.73, HBA 8, HBD 3, PSA 102.85, QED 0.5
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cc(Cl)c(Oc3cccc(N4CCNCC4)c3)s2)cc1
InChIKey: PRSMXWKETDCJLA-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.04, ALogP 4.09, HBA 7, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): CN(c1ccnc(Nc2ccc(C(=O)O)cc2)n1)C1CCCCC1
InChIKey: SNXSBHRORYNWID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 326.4, ALogP 3.69, HBA 5, HBD 2, PSA 78.35, QED 0.87
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: XHOQKASAZIGDAE-KYNBKCAXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 677.69, ALogP 6.67, HBA 5, HBD 1, PSA 100.98, QED 0.22
Compound (SMILES): Cn1cc(-c2cnc(N)c(Oc3ccc(C(=O)Nc4cccc(Cl)c4)cc3)n2)cn1
InChIKey: WEOGGUARIACEDQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 420.86, ALogP 4.16, HBA 7, HBD 2, PSA 107.95, QED 0.5
Compound (SMILES): CC(C)C[C@H]1N[C@H](C(=O)NCc2ccc(F)cc2)Cc2c1[nH]c1ccccc21
InChIKey: DEPULVQYXCJODH-RTWAWAEBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 379.48, ALogP 4.22, HBA 2, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ncn1
InChIKey: AKMITMDHRFFGLB-VPTLXERWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.51, ALogP 3.52, HBA 8, HBD 1, PSA 75, QED 0.65
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccnc(C)c4)cc3c2=O)c1
InChIKey: CYTJYFCWFSYKPU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 2515 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.44, ALogP 3.89, HBA 6, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BDDREDYAZOWQPE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.5, ALogP 5.13, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1CCCC1
InChIKey: PFQCUMURCZHTBY-NNDBWJOKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.161 nM (pChEMBL 9.789999961853027)
Descriptors: MW 623.75, ALogP 3.48, HBA 8, HBD 4, PSA 144.45, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WPNGDALVNGDQJK-PROBKNGGSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41- induced cell-cell fusion between viral envelope expressed in human HL2/3 cells to CD4/CCR5 receptor expressed TZM-bl cells after 6 hrs by luciferase assay
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 4276.74
Compound (SMILES): CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(C(F)(F)F)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: SSZAEMASOREQHF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 597.98, ALogP 4.45, HBA 7, HBD 2, PSA 123.05, QED 0.3
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4cccc(C)c4)nc3c2)cc1
InChIKey: SLCPMJDWPLTEQD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.5, ALogP 5.47, HBA 4, HBD 1, PSA 63.83, QED 0.4
Compound (SMILES): N#Cc1ccc(-n2ccc3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)cc1
InChIKey: IANUAMWWVWNYSQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 496.6, ALogP 3.24, HBA 7, HBD 0, PSA 85.47, QED 0.43
Compound (SMILES): Fc1ccc(CN2CCCN(C(=S)Nc3cc(F)cc(F)c3)C2)cc1
InChIKey: YIJMQARSZOHNOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 365.42, ALogP 3.97, HBA 2, HBD 1, PSA 18.51, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JRTSFGRYHSHGEP-IHRRRGAJSA-N
Target: Thrombospondin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07996
Assay: Inhibition of TSP1 in human myeloma cells assessed reduction in TGFbeta activity incubated for 1 hr by ELISA
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 387.48, ALogP -1.89, HBA 6, HBD 6, PSA 176.64, QED 0.2
Compound (SMILES): O=C(N[C@H]1CCCc2c1cnn2-c1ccccc1F)c1noc2c1CCCC2
InChIKey: OUHJIMACIFSPJT-INIZCTEOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.42, ALogP 3.69, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): O=C(c1ccccc1)N1CCCN(Cc2ccccc2)CC1
InChIKey: XQKQHYRKVMCIKS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 294.4, ALogP 3.03, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=N2
InChIKey: FKPBYKKZZCOMKI-MIDHOLSSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 309.44, ALogP 0.84, HBA 5, HBD 2, PSA 76.71, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F
InChIKey: FSVVJYMFNUQCSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 550.16, ALogP 6.24, HBA 3, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)CCC3)n(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: UPRINRXBSRESMO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 455.52, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1cn(-c2cc(F)c(-c3ccccc3F)c(F)c2)nn1
InChIKey: IKRKYFAFTSBLCJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.34, ALogP 4.58, HBA 4, HBD 0, PSA 47.78, QED 0.49
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(COc2nc(Cl)nc(N3CCOCC3)n2)nn1
InChIKey: FIMNKFVUNODWNE-INIZCTEOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.89, ALogP 1.19, HBA 12, HBD 1, PSA 137.61, QED 0.47
Compound (SMILES): CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3OC)ncc21
InChIKey: JVVFSGBLMWRDED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.54, ALogP 3.35, HBA 8, HBD 2, PSA 116.76, QED 0.57
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CC(C)(C)N(C)C(C)(C)C4)nc23)cc1OC
InChIKey: YRBWLEAMGAGYBK-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 514.67, ALogP 5.73, HBA 8, HBD 2, PSA 89.94, QED 0.34
Compound (SMILES): O=C(Cc1c(F)cccc1F)NCCC(=O)Nc1ccncc1
InChIKey: KCEUIAXXQZVSHS-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.31, ALogP 2.05, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): NC(=O)[C@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: JESCETIFNOFKEU-IAGOWNOFSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: AHQGCHYMHIURGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.88, ALogP 4.81, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): CCCSc1nc(=O)c(C(C)C)c(O)n1-c1ccccc1OC
InChIKey: RKMLVDMLEQAGKR-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 334.44, ALogP 3.57, HBA 6, HBD 1, PSA 64.35, QED 0.65
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccoc1
InChIKey: XIDPCYQOYQJDJP-GFBHRSBTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 425.44, ALogP 2.65, HBA 8, HBD 0, PSA 79.6, QED 0.55
Compound (SMILES): CN(C)C[C@@H]1COC[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UOKGNINOAYOIDX-MOPGFXCFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 303.45, ALogP 3.44, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCC(=O)O[C@@H]1C[N@@]2Cc3c(cc4c(c3OC)OCO4)[C@@]13C=C[C@H](OC)C[C@H]23
InChIKey: OEQIACMXZJPJNX-VPKASPSASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.43, ALogP 2.16, HBA 7, HBD 0, PSA 66.46, QED 0.58
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: HJJCEBZOEPPOLX-XFTCOJMTSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 1828.2
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1
InChIKey: DGYPDRAGFZNVOC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 123.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 503.5, ALogP 4.7, HBA 5, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC4(C)CC4)CC3)c3cccnc3n(C)c2=O)cc(OC)c1
InChIKey: MAESKLOMCRHIFV-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 606.72, ALogP 4.78, HBA 9, HBD 0, PSA 112.43, QED 0.29
Compound (SMILES): Cc1ccccc1-n1ncc2c1CCC[C@H]2NC(=O)c1onc2c1CCCC2
InChIKey: NFPIDIDBNBMILG-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.46, ALogP 3.85, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): COc1cc(N2CC(NC(=O)c3cnc4nc(C)c(C)n4c3)C2)c(Cl)cn1
InChIKey: VUZDAUZJPVPIEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1832 nM (pChEMBL 5.739999771118164)
Descriptors: MW 386.84, ALogP 2.02, HBA 7, HBD 1, PSA 84.65, QED 0.74
Compound (SMILES): CCCCCN(CCCCC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: GWVOOCRAGFOHPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 563.6 nM (pChEMBL 6.25)
Descriptors: MW 501.74, ALogP 4.98, HBA 4, HBD 1, PSA 83.71, QED 0.31
Compound (SMILES): CCn1c(-c2ccc(F)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: IAMXXYYAVOBNDV-LVZFUZTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2868.6 nM (pChEMBL 5.539999961853027)
Descriptors: MW 377.47, ALogP 3.26, HBA 5, HBD 1, PSA 77.45, QED 0.76
Compound (SMILES): CN1CCC(N(C)c2nc(N(C)CCC#N)c3sc(C(C)(C)C)cc3n2)CC1
InChIKey: NESPXHYCEOKIGQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 400.6, ALogP 3.87, HBA 7, HBD 0, PSA 59.29, QED 0.76
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)[nH]1
InChIKey: NRXMHGVXTYHHEY-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 356.4, ALogP 4.04, HBA 5, HBD 2, PSA 97.8, QED 0.45
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn([C@H](C)c2ccccc2)c1=O
InChIKey: AYQUCQJYWKQBRS-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.4, ALogP 1.71, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): CC(=O)N1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIKey: GMNZCVZZSNWJNB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.91, ALogP 4.36, HBA 3, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): CN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCO[C@H](c2nnc(-c3cnc4n3CCC4)[nH]2)C1
InChIKey: GSZZPZUAXZYKHR-WBVHZDCISA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 460.46, ALogP 3.63, HBA 6, HBD 1, PSA 88.93, QED 0.64
Compound (SMILES): Cn1c(C(N)=O)nc2c1CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
InChIKey: CXEHBNGSWVICBS-ZCDTZLGTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.39, ALogP 1.9, HBA 6, HBD 2, PSA 99.4, QED 0.7
Compound (SMILES): c1cc2c3c(c1)CNCCN3CCCC2
InChIKey: IIDVYPGENCGNCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 202.3, ALogP 1.93, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): O=C(N/N=C/C1CCCCC1)c1cc(-c2ccccc2)[nH]n1
InChIKey: UMFSXKRKMKNQHK-LDADJPATSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 296.37, ALogP 3.37, HBA 3, HBD 2, PSA 70.14, QED 0.67