lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCN(c2cccc(C3CCCCN3C(=O)OCc3ccccc3)c2)CC1
InChIKey: CRUMZXXYFKNNBD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.59, ALogP 5.08, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): CCCOc1cc(Oc2ccccc2)ccc1COc1c(Cl)cc(C2NC(=O)NC(C)=C2C(=O)OCC)cc1OC
InChIKey: SORUIEMTFHZCJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at full length RORC expressed in HEK293T cells co-transfected with Pcp2/RORE-Luc reporter incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 581.07, ALogP 6.7, HBA 7, HBD 2, PSA 104.35, QED 0.23
Compound (SMILES): Fc1cc(Cl)ccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: KONITDZDOWUETL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at mGlu3 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.9, ALogP 4.82, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): COc1cc2c(Nc3ccc(C(=O)/C=C/c4nc(C)c(C)nc4C)cc3)ncnc2c(OC)c1OC
InChIKey: UZXQWOTYFRAWSY-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 485.54, ALogP 5.01, HBA 9, HBD 1, PSA 108.35, QED 0.27
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2nc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)co2)c1)O[C@H]1CN2CCC1CC2
InChIKey: UTMUSTVNAHXQQF-XFKJAIHHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vivo antagonist activity at muscarinic M3 receptor activity in Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol induced contraction in presence of propranolol
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 751.84, ALogP 4.97, HBA 12, HBD 5, PSA 188.48, QED 0.07
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3C1CCOCC1
InChIKey: JVEKXUPRKHKMOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.34, ALogP 2.92, HBA 2, HBD 2, PSA 37.05, QED 0.84
Compound (SMILES): COc1cc(C(=O)NO)ccc1CN(C(C)C)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: ZETAQQWYUSODQX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human recombinant HDAC8 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 450.41, ALogP 2.97, HBA 5, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): Cc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1NC(=O)c1cccc(-c2cnn(C)c2)n1
InChIKey: MDHMXWJWNZSMEC-IYBDPMFKSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as substrate phosphorylation using coumarin and fluorescein-labeled peptide as substrate incubated for 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 406.49, ALogP 3.05, HBA 7, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: RGKOSKZCLZXDJI-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 305.34, ALogP 2.56, HBA 4, HBD 2, PSA 62.72, QED 0.84
Compound (SMILES): O=C(NO)c1ccc(CNCc2ccsc2)cc1
InChIKey: UUYNWXQYZUGELG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using H2N-Arg- His-Lys(Ac)-Lys(Ac)-AMC as substrate incubated for 90 mins and measured after 20 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 262.33, ALogP 2.16, HBA 4, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OAYQFQPLBIBLJE-NKQYGYANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain MOP incubated for 90 mins by scintillation counter
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 843.98, ALogP -0.87, HBA 11, HBD 10, PSA 301.4, QED 0.06
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N(C)C)CC1
InChIKey: YHSKEKHPIDAJAY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK G1202R mutant cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 719.4, ALogP 7.82, HBA 10, HBD 2, PSA 116.76, QED 0.19
Compound (SMILES): O=C(COc1ccccc1C(F)(F)F)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: BVPDBXVSZHOTFR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with enzyme for 10 mins followed by substrate addition for 2 hrs by fluorometric analysis
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 421.46, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCc2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QBGDRNYNMOZZEL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 380.48, ALogP 3.34, HBA 4, HBD 4, PSA 118.42, QED 0.41
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc2[nH]cnc12
InChIKey: VAZGOYCOZCCRPI-UGSOOPFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 4425 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.92, ALogP 4.57, HBA 7, HBD 1, PSA 92.59, QED 0.41
Compound (SMILES): C=CCNC(=S)/N=c1/sc2ccccc2n1C
InChIKey: XCGANXSUHYMPGJ-WYMLVPIESA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.39, ALogP 2.2, HBA 3, HBD 1, PSA 29.32, QED 0.66
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc21
InChIKey: MOZNMVWRFLDSIK-SFHVURJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from N-terminal 3HA-tagged human CB2 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.45, ALogP 2.66, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): Cc1c(C(=O)NN)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NJEYVIOLSUDNCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 296.31, ALogP -1.17, HBA 7, HBD 3, PSA 145.99, QED 0.37
Compound (SMILES): Cc1nc2c(n1[C@@H]1C[C@H]3CC[C@@H](C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2
InChIKey: XADGEXPZZCPUIH-XUJYPJAKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 601.81, ALogP 6.03, HBA 6, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(CCCN2C(=O)CCc3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: CMVLINCMBQOVMI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 363.51, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: ARIUNSYARKSUAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 585.11, ALogP 5.69, HBA 9, HBD 2, PSA 100.44, QED 0.2
Compound (SMILES): COc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21.Cl
InChIKey: AAFPODYYPFCUAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.8, ALogP 4.07, HBA 2, HBD 2, PSA 37.05, QED 0.75
Compound (SMILES): CCCCCNC(=O)/N=C(\N)Nc1ccc(-c2sc(N)nc2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QRFCQISFQDFZNQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 360.49, ALogP 3.33, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(N2CCCC2=O)C1
InChIKey: VKBZBAWGQJMDLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 349.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 314.39, ALogP 1.4, HBA 5, HBD 1, PSA 68.36, QED 0.93
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: SEIMODXPKPYLDQ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.93, ALogP 4.38, HBA 6, HBD 2, PSA 56.32, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1nc(Br)c2cc(Oc3ccccc3)ccc2c1O
InChIKey: MOOCHEISIIMJAU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.21, ALogP 3.31, HBA 5, HBD 3, PSA 108.75, QED 0.55
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC)CC2)CC1
InChIKey: JUYKHRHYCJESLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 711.65, ALogP 5.19, HBA 12, HBD 2, PSA 116.05, QED 0.21
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)C2(C#N)CC2)CCN31
InChIKey: UVNQICXVXBBWBT-AEFFLSMTSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 550.59, ALogP 5.29, HBA 7, HBD 1, PSA 94.38, QED 0.46
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(F)cc5)no4)cn3)cc21
InChIKey: CZLNHGRDBJUZFB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 60 mins in presence of NADPH by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 687.65, ALogP 6.52, HBA 10, HBD 0, PSA 111.64, QED 0.16
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC(=O)C2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BAYLVRHCVANSLN-VPHXOMNUSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) by HTRF assay
Measurement: IC50 = 0.584 nM (pChEMBL 9.229999542236328)
Descriptors: MW 563.46, ALogP 2.08, HBA 8, HBD 3, PSA 132.55, QED 0.34
Compound (SMILES): O=C(Nn1c(=O)c(=O)[nH]c2cc(C#CCO)ccc21)c1ccccc1
InChIKey: PCXBQQXZKMXOMM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity to GluK2 receptor (unknown origin)
Measurement: Ki = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 335.32, ALogP 0.42, HBA 5, HBD 3, PSA 104.19, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: APKBGNTVZCZTJL-VAPQODERSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1029.23
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: DXHNTASNPDUFSU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 710.6, ALogP 6.66, HBA 10, HBD 1, PSA 145.9, QED 0.13
Compound (SMILES): Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccncc21
InChIKey: MBEHMHLXXRGWSZ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in candidate selection CHO cells assessed as cAMP accumulation incubated for 30 mins by plate reader method
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.96, ALogP 5.11, HBA 6, HBD 0, PSA 56.07, QED 0.4
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5ccc(N6CCOCC6)nc5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: FACLICQSXLCKBZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.6, ALogP 4.65, HBA 7, HBD 2, PSA 101.18, QED 0.31
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccncc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: VGRUOSBHWZUWNW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 349.39, ALogP 3.15, HBA 5, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): Fc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: IVYOKPXOCBBJJW-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 428.52, ALogP 4.63, HBA 4, HBD 2, PSA 75.18, QED 0.36
Compound (SMILES): COc1ccccc1Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1c[nH]cn1
InChIKey: UQXGWXMNHVMSTO-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)n1C
InChIKey: NWNPCEBPFPRRNK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 392.51, ALogP 2.25, HBA 6, HBD 2, PSA 69.19, QED 0.72
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(Cc3ccccc3)n2)ccc1O
InChIKey: UUWBDTJMCLMQEW-QHKWOANTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 454.53, ALogP 5.7, HBA 6, HBD 2, PSA 76.74, QED 0.36
Compound (SMILES): CC(Sc1nccn1C)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: SYTCQMOJOPFIDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 407.56, ALogP 2.94, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: MQLFWEYDFWIIRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 132.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 410.45, ALogP 5.05, HBA 4, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: URGSAKZOGCLVFS-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 475.93, ALogP 1.64, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccco2)c1
InChIKey: WJAUMHGOQJPXBU-VOTSOKGWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 292.32, ALogP 1.74, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: JUTGWDFAFWDEPZ-RKNFDJLMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 642.42, ALogP -0.28, HBA 18, HBD 5, PSA 289.19, QED 0.18
Compound (SMILES): CNC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIKey: XOWRVDYCUCNDRQ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 252.27, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(OC(F)F)c2C1=O
InChIKey: OUMVIVLVCKGULO-JWPZTYLUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 554.6, ALogP 3.76, HBA 8, HBD 3, PSA 135.08, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(CC3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)CC2)c1
InChIKey: KFFGUGWWBZZWNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 463.58, ALogP 3.3, HBA 8, HBD 0, PSA 63.19, QED 0.53
Compound (SMILES): CNC(=O)c1cnc(Nc2ccnc(N3CCC(O)CC3)n2)cc1NC(C)C
InChIKey: LRIWJFVDBQRHIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.47, ALogP 1.76, HBA 8, HBD 4, PSA 115.3, QED 0.59
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccccc5O)CC4)C3)c2cc1OC
InChIKey: MEIPMDKQHMZMTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 449.56, ALogP 3, HBA 8, HBD 1, PSA 74.19, QED 0.62
Compound (SMILES): C#Cc1nc(C(=O)NCCCCCCC(=O)NO)cs1
InChIKey: XRBINVLWFQEUIS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC6 expressed inSf9 insect cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 295.36, ALogP 1.31, HBA 5, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCCc4ccco4)c3)cc2)cc(C)c1Cl
InChIKey: JEZTVEBPLZYGQT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 734.62, ALogP 8.08, HBA 10, HBD 2, PSA 158.6, QED 0.09
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(N)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: CQZJVOZBJXXOIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 368.42, ALogP 5.27, HBA 4, HBD 1, PSA 56.73, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VZTZKMBPGVDXOS-YXKTVTGNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 1729 nM (pChEMBL 5.760000228881836)
Descriptors: MW 946.12, ALogP -0.91, HBA 12, HBD 9, PSA 335.46, QED 0.06
Compound (SMILES): CCCCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: KSVKCLHGYDELFR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.47, ALogP 3.41, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): Cn1ncc2cc(CN3CCC(OCc4ccc(F)c(F)c4)CC3)ccc21
InChIKey: RTCBVXFDQGRSDA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 371.43, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.68
Compound (SMILES): Cc1cccc(C#N)c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: WNBPTBDGIJASMQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): CCN(CC)c1ccc2c(COC(=O)n3cc(CCNC(C)=O)c4cc(OC)ccc43)cc(=O)oc2c1
InChIKey: VVBRRWCZJGFFJC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressing in human HEK293 cell membranes under dark condition by radioligand based competition binding assay
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 505.57, ALogP 4.47, HBA 8, HBD 1, PSA 103.01, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3cc(Cl)ccc3n2)cc1OC
InChIKey: ZOUAUEFWGIITBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 526.01, ALogP 4.19, HBA 6, HBD 2, PSA 120.61, QED 0.36
Compound (SMILES): O=C(O)c1ccc(SCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: GGFPRYDHONCEPC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inverse agonist activity at C-terminal His-tagged RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as N-terminal biotinylated SRC1 box2 coactivator peptide recruitment by TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 478.88, ALogP 7, HBA 4, HBD 2, PSA 79.12, QED 0.29
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCOCC4)cc23)cccc1C(F)(F)F
InChIKey: RKWFDZPCFOPRML-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibiting SOS1-Mediated GTP Nucleotide Exchange by Blocking Mant-GDP Exchange: Table 24: This Example illustrates that exemplary compounds of the present invention prevent KRas-mediated GTP nucleotide exchange mediated by SOS1 to inhibit KRas activity thereby inhibiting the generation of the downstream effector pERK. MKN1 cells (15,000/w) or H358 (30,000/w) were seeded in a black clear flat bottom 96-well cell culture plate (Corning, #3904) and incubated at 37° C. overnight. Assay day 1, cells were dosed with compounds of Formula (I) with a 10 μm starting concentration and serially diluted 3× for a total of 9 concentrations. The cells were incubated for approximately 0.5-1 hour with the compounds solubilized in DMSO at 37° C. Cells were immediately fixed by adding 50 μL of 4% formaldehyde to all wells in a fume hood and the plates were incubated for 20 minutes at room temperature. The formaldehyde was discarded from the plates and 150 μL of ice-cold methanol was added to permeabilize the cells for 10 minutes at −20° C. The methanol was discarded from each of the plates and any liquid remaining in the plate by tapping the plate against paper towels. Cells were then blocked with 150 μL of Odyssey blocking buffer (LI-COR Biosciences #927-50010) using 0.05% Tween for 1 hour at room temperature on a shaker. The blocking buffer was discarded and 50 μL of primary antibodies pERK (cell signaling Technology #9101L; Rabbit, 1:500) and GapDH (Millipore #MAB34; Mouse, 1:5000) diluted in Odyssey blocking buffer was added. The plates were incubated overnight at 4° C. on a shaker. On Assay Day 2, the primary antibody solution was removed. Each plate was washed 3× times with 150 μL of 1×PBST (PBS+0.1% Tween 20) and incubated with 50 μL of secondary antibodies: Anti-Rabbit (LI-COR Biosciences #926-32211) and Anti-Mouse (LI-COR Biosciences #68070) at 1:800 dilution in Odyssey blocking buffer with Tween at room temperature on a shaker for 2 hours (protected from light). The secondary antibody solution as removed and each plate was washed with PBST 3× times. Any liquid remaining was discarded and the plate was imaged using the Licor Odyssey machine according to the manufacturer's instruction, using a set focus length at 3 mm and both 800 nm and 700 nm filters. The GAPDH normalized scan values for each well were divided by the average of vehicle wells to get the % of pERK inhibition. The IC50 values were then calculated with the Graph pad Prism software.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.46, ALogP 4.67, HBA 6, HBD 1, PSA 63.17, QED 0.65
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)F)c1
InChIKey: HXRHQLSAMGVMPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in absence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.38, ALogP 4.65, HBA 7, HBD 3, PSA 105.07, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCN2CCN(C(=O)c3nn(C)c4ccccc34)CC2)CC1
InChIKey: UDFSBKOWQSCWPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea-pig ileum assessed as inhibition of 5HT-induced contraction
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.6, ALogP 2.16, HBA 7, HBD 0, PSA 57.08, QED 0.56
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2ccccc2)cc1
InChIKey: PCVNESMTNLXHLQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using fluorescent as substrate measured for 15 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 15.41 nM (pChEMBL 7.809999942779541)
Descriptors: MW 269.35, ALogP 3.07, HBA 3, HBD 3, PSA 53.16, QED 0.56
Compound (SMILES): COC(=O)C1CCN(Cc2ccc(-n3cc(-c4ccc(C(C)(C)C)cc4)nn3)cc2)CC1
InChIKey: FPSOTOYAUDAJHH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 4.62, HBA 6, HBD 0, PSA 60.25, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCCC3)cc2C)C1
InChIKey: IMJTYLDKILAIKM-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 546.65, ALogP 4.91, HBA 7, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): CCCCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: BNEMOONNXBNRSX-PDGQHHTCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.44, ALogP 3.92, HBA 6, HBD 2, PSA 81.18, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HLZLDBMTUCMZLC-ZHACJKMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 316.38, ALogP 2.45, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): Cc1nnc(CCCN/C(N)=N/C(=O)NCC(C)C2CCCCC2)s1.O=C(O)C(F)(F)F
InChIKey: YGZFQTUDVGZKGM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 366.54, ALogP 2.61, HBA 4, HBD 3, PSA 105.29, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: IURIAIPVEFNTNH-NSOVKSMOSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of 20S proteasome subunit beta-1i (unknown origin) using Ac-PAL-AMC as substrate and measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 636.19, ALogP 3.11, HBA 5, HBD 5, PSA 145.5, QED 0.16
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(O)cc1
InChIKey: ZPHQKYQWQLYSDS-DNZIZEQUSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 554.64, ALogP 1.76, HBA 8, HBD 6, PSA 176, QED 0.16
Compound (SMILES): CSCC[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: TXRXSTLBPVIGRX-VKJDRHFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1004.2
Compound (SMILES): CC1CCC(N2CCc3c(-c4ccc(CN5CCC[C@H]5C)c(F)c4)cnc(N)c3C2=O)CC1
InChIKey: NCSOXYHHFXDNEU-IDYZSHNDSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 7144 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.6, ALogP 5.03, HBA 4, HBD 1, PSA 62.46, QED 0.71
Compound (SMILES): CC1CCC(N2CCc3c(-c4ccc(CN5CCC[C@H]5C)cc4)cnc(N)c3C2=O)CC1
InChIKey: QPRFLHHDQOLCJS-GSVIPDFHSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 432.61, ALogP 4.89, HBA 4, HBD 1, PSA 62.46, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1
InChIKey: VQINULODWGEVBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 600.12, ALogP 6.68, HBA 8, HBD 1, PSA 95.95, QED 0.25
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIKey: ZUBRZDDOAVYLJY-OFGRGEMESA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 625.72, ALogP 0.67, HBA 10, HBD 7, PSA 205.1, QED 0.11
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC(C)C)ncc2Cl)c2ccccc21
InChIKey: GRFBKRWOTLGHIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 686.71, ALogP 6.35, HBA 10, HBD 1, PSA 95.83, QED 0.22
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NC2CCCC2)c1
InChIKey: ZXMQJWJQVOCYQO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Displacement of [14C]-ethanolamine from FAAH derived from rat brain membrane fraction preincubated for 20 mins followed by susbstrate addition by scintillation counting method
Measurement: IC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 450.54, ALogP 4.72, HBA 6, HBD 1, PSA 81.01, QED 0.38
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(F)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: LCAIUJCVNWJJGF-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 547.58, ALogP 2.32, HBA 12, HBD 4, PSA 189.07, QED 0.21
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3ccc(C=O)nc23)ncc1C#N
InChIKey: DHHIDWWAQIGOHL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 1.96, HBA 8, HBD 2, PSA 121.93, QED 0.48
Compound (SMILES): O=C(O)CNC(=O)c1nc(Nc2ccc3ccccc3c2)ccc1O
InChIKey: OJQZLQYFPJDTIB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH preincubated for 15 mins followed by substrate addition and measured after 15 mins using ankyrin peptide HLEVVKLLLEAGADVNAQDK-CONH2 as substrate by SPE-MS-based assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 337.34, ALogP 2.5, HBA 5, HBD 4, PSA 111.55, QED 0.57
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccccn3)c2)c1
InChIKey: BAOACYBKKSTHLE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: UBELCIYBIARHIU-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 564.03, ALogP 2.84, HBA 12, HBD 4, PSA 189.07, QED 0.21
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C(N)=O)c3)ccc2F)c1
InChIKey: DYGHBBDYRMOWAC-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 594.61, ALogP 5.23, HBA 6, HBD 4, PSA 142.05, QED 0.19
Compound (SMILES): N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: ZBDDMFBNDOEVJT-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of endogenous human plasma kallikrein using Z-Phe-Arg-AMC.HCl as substrate measured after 5 mins by microplate reader analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 576.6, ALogP 6.01, HBA 6, HBD 3, PSA 122.75, QED 0.21
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cn(C)nc3cc2OC)o1
InChIKey: PTKWEPZZDJSNBS-RPBOFIJWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 549.72, ALogP 5.45, HBA 8, HBD 1, PSA 102.49, QED 0.28
Compound (SMILES): Cn1c([C@@H]2C[C@@H](OCc3ccc(C(=O)NO)cc3)CN2c2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: QKHLYUBYWUGYQM-BEFAXECRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 561.99, ALogP 2.07, HBA 12, HBD 4, PSA 198.3, QED 0.2
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3ncccc3c2)[nH]1
InChIKey: NYBMEUCDJUHMPJ-RSXGOPAZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 501.68, ALogP 5.44, HBA 5, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2OC)[nH]1
InChIKey: XRDOFKVGBAKJRK-IAPPQJPRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 571.77, ALogP 6.33, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1Cc1ccc(C(=O)NO)cc1
InChIKey: QGRVCAFJSTZTGB-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 488.48, ALogP 2.93, HBA 9, HBD 4, PSA 150.71, QED 0.2
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCc3cccc(-c4cnc(N5CCN(C(=O)CCc6cn(CCOCCOCCC(=O)NCCCCn7nc(-c8ccc9nc(N)oc9c8)c8c(N)ncnc87)nn6)CC5)nc4)c3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C/C=C\C=C\C=C\1C
InChIKey: YEBIJSJJDPYSFG-ALPBTGLPSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human MDA-MB-468 cells assessed as measuring phosphorylated AKT incubated for 2 to 4 hrs by AlphaLISA assay
Measurement: IC50 > 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1784.18
Compound (SMILES): COC(=O)[C@@H]1COCCN1CCOc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1
InChIKey: XHTFJTUBYAPEAW-KRWDZBQOSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Binding affinity to human recombinant His-tagged ADCY10 assessed as dissociation constant and measured for 600 sec by SPR analysis
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 522.94, ALogP 2.81, HBA 10, HBD 1, PSA 117.62, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3cnccc3c2)[nH]1
InChIKey: YWYLSUJIODQWTL-SXOMAYOGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 515.7, ALogP 5.83, HBA 5, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1
InChIKey: KQVHRQCACSBEJB-VPUSJEBWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 515.7, ALogP 5.75, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: ABVUWMLYQDAOLU-PXXPDPNMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 831.96, ALogP 7.77, HBA 14, HBD 0, PSA 150.66, QED 0.02
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C3CCCC3)c3ccc(C=O)nc23)ncc1C#N
InChIKey: LGSWIRKFXBPUEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 3.54, HBA 8, HBD 2, PSA 121.93, QED 0.41