lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)C(C)(C)c2ccc(F)cc2)C3C)n1
InChIKey: DYMVWTOAILKLQL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 3.13, HBA 7, HBD 0, PSA 76.8, QED 0.68
Compound (SMILES): COCCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: YVIJCUAIMAKVQA-SQJMNOBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.57, ALogP 4.03, HBA 5, HBD 0, PSA 45.25, QED 0.69
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2cc(F)c(F)cc2F)C3C)n1
InChIKey: OTNJLMSVWQMERY-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 3782.84 nM (pChEMBL 5.420000076293945)
Descriptors: MW 393.39, ALogP 3.34, HBA 6, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: BUPHAKNPGZLFJL-BJQOXMAESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 433.57, ALogP 4.64, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
InChIKey: YKIJUCSZNLHOPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 527.55, ALogP 4.45, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): COc1ccc2c(ccn2C[C@H](O)CN2CCc3ccccc3C2)c1
InChIKey: MBVMUGJPXQTTTC-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.44, ALogP 3.07, HBA 4, HBD 1, PSA 37.63, QED 0.78
Compound (SMILES): COc1cc(-c2cncc3c2CCOc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: QFFKJPJEWNRMHC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK5 (200 to 503 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 447.54, ALogP 3.79, HBA 7, HBD 1, PSA 65.08, QED 0.64
Compound (SMILES): O=C(OCc1c(-c2ccccc2)no[n+]1[O-])c1nc(CCl)n(-c2cccc(F)c2)n1
InChIKey: XTVDLWUNJWNOGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorometric assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 429.8, ALogP 2.79, HBA 8, HBD 0, PSA 109.98, QED 0.26
Compound (SMILES): COc1cccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIKey: CHOLRXRVDNMZAR-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 527.97, ALogP 6.53, HBA 5, HBD 1, PSA 48.83, QED 0.32
Compound (SMILES): O=C1OCc2ccc(N3N=C(c4ccccc4O)CC3=O)cc21
InChIKey: CRDUMEUBCFRQSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 308.29, ALogP 2.2, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OCc3c(Cl)cncc3Cl)cc12
InChIKey: JTGDJALSZGUHRX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.3, ALogP 5.64, HBA 4, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3C4CC3CN(CCCF)C4)ccc12
InChIKey: QDOSKYRZBGVQKT-WTIXNQEISA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.57, ALogP 4.88, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OC(C)c3ccncc3)cc12
InChIKey: HMFPOBLJJZYUFW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 384.44, ALogP 4.89, HBA 4, HBD 2, PSA 79.9, QED 0.46
Compound (SMILES): C=C(c1ccc(OC)c(OC(C)C(=O)NO)c1)c1cc(C)nc2ccccc12
InChIKey: JHDGREREKKWHSC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 2318 nM (pChEMBL 5.630000114440918)
Descriptors: MW 378.43, ALogP 3.89, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VLEYAQHELLWVRH-QPJJXVBHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.18, ALogP 5.08, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccc(N5CCCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: IPNCMKXSLBXHJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 30 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 532.03, ALogP 5.14, HBA 7, HBD 2, PSA 116.76, QED 0.29
Compound (SMILES): COc1cc(OC(C)=O)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WAAPQMLXNKNOBY-UXBLZVDNSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 364.32, ALogP 4.54, HBA 4, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): COc1cc(OC(=O)c2cccs2)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PEKLHJCHYONPMB-YRNVUSSQSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 432.42, ALogP 5.89, HBA 5, HBD 0, PSA 52.6, QED 0.21
Compound (SMILES): O=C1OCc2ccc(N3N=C(c4cccc(F)c4O)CC3=O)cc21
InChIKey: GQQIMPMVLJYESP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.28, ALogP 2.34, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): CN1CC(C(=O)N2CCN(c3ccc4c(c3)[C@@H]3C[C@H]4CCN3C(=O)OCc3ccccc3)CC2)C1
InChIKey: SPOWGSLLJYGDKG-RLWLMLJZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 474.61, ALogP 3.47, HBA 5, HBD 0, PSA 56.33, QED 0.68
Compound (SMILES): C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@]2(C)CC3=CC(F)=CC1C3O2
InChIKey: KZNWRBSYSUFFOG-NCKZXCJXSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human ROS1 preincubated for 5 to 10 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 355.37, ALogP 2.19, HBA 6, HBD 2, PSA 80.55, QED 0.76
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C32CC2)n1
InChIKey: RNTDTUQLXLGQHN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 2.39, HBA 7, HBD 0, PSA 76.8, QED 0.69
Compound (SMILES): C[C@H]1Nc2ccn3ncc(c3n2)C(=O)NC[C@@H](CF)Oc2ccc(F)cc21
InChIKey: CQRRHOGDBIREMX-ZYHUDNBSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) expressed in BaF3 cells incubated for 4 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.36, ALogP 2.5, HBA 6, HBD 2, PSA 80.55, QED 0.69
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3C4CCC3CN(CCCF)C4)ccc12
InChIKey: SRCFTYKYJHCCKY-QOBJACCBSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.6, ALogP 5.27, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)N1CCOCC1
InChIKey: GJYXPFFXILGDHQ-FBIMIBRVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated overnight by two fold serial dilution method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 304.34, ALogP -0.27, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)CC1
InChIKey: BCWHINKEOIUUJT-QNGOZBTKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 515.61, ALogP 2.41, HBA 8, HBD 0, PSA 104.3, QED 0.52
Compound (SMILES): O=P([O-])([O-])CP(=O)([O-])CC(O)[C@H]1O[C@@H](n2ccnn2)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+]
InChIKey: CMWRKSYOIUFIDR-MTJNBUFKSA-K
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 (27 to 549 residues) expressed in Sf9 cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.19, ALogP -2.34, HBA 9, HBD 6, PSA 195.46, QED 0.29
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc([N+](=O)[O-])ccc4O)CC3=O)ccc21
InChIKey: BVBHXMGWQVKWND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.4, ALogP 3.84, HBA 7, HBD 1, PSA 122.34, QED 0.44
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)c3ccccc23)SC1=S
InChIKey: CCNQVLJFMLWIOX-PZLPMSIKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 496.05, ALogP 7, HBA 4, HBD 1, PSA 57.61, QED 0.28
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIKey: JGKFGAXBENDJSP-YQGNQTSOSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 478.33, ALogP 4.47, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): CS(=O)(=O)NC(=O)c1cccc(OC[C@@H]2C[C@H]2c2ccccc2)c1
InChIKey: GQXJHFPTZXCOES-RDJZCZTQSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.42, ALogP 2.56, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCO)CC3)ccc12
InChIKey: IILQIEDIHWUAHI-YKSBVNFPSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 421.54, ALogP 3.37, HBA 5, HBD 1, PSA 56.25, QED 0.8
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1Cc2cc(Cl)ccc2O1
InChIKey: RRGISKKUYCHQGK-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.91, ALogP 3.54, HBA 6, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): Cc1cc(N)n(Cc2ccccc2)n1
InChIKey: WRHZMJSDCJXWDL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA assessed as dissociation constant
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 187.25, ALogP 1.82, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccn2Cc2ccccc2)cc1
InChIKey: OEQDDYMXBCWPHT-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 397.46, ALogP 2.61, HBA 5, HBD 2, PSA 97.27, QED 0.67
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2cc(-c4ccc(F)cc4)nn2C)[C@@H]3C)n1
InChIKey: RWERMCYTCCCYAH-LLVKDONJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 1501.84 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.49, ALogP 2.86, HBA 9, HBD 0, PSA 94.62, QED 0.49
Compound (SMILES): COc1cc(-c2cncc3c2COc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: SZCNTLPLQIJHEA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK5 (200 to 503 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 447.54, ALogP 4.09, HBA 7, HBD 0, PSA 56.29, QED 0.58
Compound (SMILES): CNCCC(=O)N1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: AEUCUNJYBAAELI-BWKNWUBXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.59, ALogP 3.52, HBA 5, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIKey: FHSUTWOHQLSJIT-SFHVURJKSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.49, ALogP 3.64, HBA 4, HBD 0, PSA 58.44, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3ncc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: HXUMFEVSZUTRGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN(CC(=O)N1C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C1=O)C2
InChIKey: IIXIZJSWIWSJSY-UUASQNMZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 477.48, ALogP 1.18, HBA 11, HBD 0, PSA 152.79, QED 0.35
Compound (SMILES): OC1(c2[se][n+]3ccccc3c2Br)CCCCC1
InChIKey: PCPATGCDBXEVGM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin) in presence of FBP by Michaelis-menten analysis
Measurement: IC50 = 2731 nM (pChEMBL 5.559999942779541)
Descriptors: MW 360.13
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: NVYHDBRVJVNFRM-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 538.44, ALogP 6.03, HBA 6, HBD 2, PSA 92.37, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: KQYKATHKHJXPMQ-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 471.32, ALogP 6.34, HBA 4, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(F)ccc4O)CC3=O)ccc21
InChIKey: OELCQOLZNRINFO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.39, ALogP 4.07, HBA 5, HBD 1, PSA 79.2, QED 0.79
Compound (SMILES): COc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: QYIPTJMSFSNHID-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 1772.07 nM (pChEMBL 5.75)
Descriptors: MW 367.38, ALogP 2.7, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4cccc(CN5CCOCC5)c4)c3c2)cnc1Cl)c1ccccc1
InChIKey: HOYCOTDZNCPAQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 30 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 561.07, ALogP 4.97, HBA 7, HBD 2, PSA 113.1, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WDVWOCCWPLOEFK-KXFZGPLWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 677.6 nM (pChEMBL 6.170000076293945)
Descriptors: MW 602.73, ALogP 5.83, HBA 6, HBD 1, PSA 77.1, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(F)cc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: MDQJIXZSBYXYHX-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 471.32, ALogP 6.34, HBA 4, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1-c1ccccc1
InChIKey: OFUQENWYYMZUIS-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 582.3, ALogP 5.51, HBA 6, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): C[C@@H](OCC#Cc1ccc(F)cc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: VLHVBUHBKSAMTB-SPLOXXLWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using diclofenac as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.38, ALogP 3.18, HBA 5, HBD 1, PSA 60.17, QED 0.49
Compound (SMILES): CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIKey: AHDCCMHJUNWASX-WPWMEQJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged PTPN5 catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 567.67, ALogP 4.17, HBA 8, HBD 1, PSA 101.2, QED 0.34
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3ccc4ccccc4c3)s2)CC1
InChIKey: JGHAMYBRIJUAIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 356.52, ALogP 4.16, HBA 6, HBD 1, PSA 55.04, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(N2CCN(C)CC2)cc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: PJZPBXJWCIRAJV-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 551.48, ALogP 5.95, HBA 6, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(C)CC2
InChIKey: WVESGLPPXHMLSW-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 522.44, ALogP 6.18, HBA 5, HBD 2, PSA 83.14, QED 0.3
Compound (SMILES): CCCCCCC1OC(=O)c2cc(N3N=C(c4cc(Cl)ccc4O)CC3=O)ccc21
InChIKey: AVKADYBQEHGNRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 426.9, ALogP 5.37, HBA 5, HBD 1, PSA 79.2, QED 0.48
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)c3ccccc23)SC1=S
InChIKey: KWSRJNHGRUFEQG-PZLPMSIKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.61, ALogP 7.37, HBA 4, HBD 1, PSA 57.61, QED 0.26
Compound (SMILES): CN(C)CCOC1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: YTWNFGCGMLTWHU-AMGIVPHBSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.62, ALogP 4.8, HBA 5, HBD 0, PSA 45.25, QED 0.59
Compound (SMILES): O=C1OCc2ccc(N3N=C(c4cc(F)ccc4O)CC3=O)cc21
InChIKey: YBFFZWMYUOPKSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 326.28, ALogP 2.34, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccccc1
InChIKey: YUKHTPWGBYDRNY-VAWYXSNFSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to CHIKV nsP2 assessed as inhibition constant by measuring fluorescence by multimode microplate reader
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(Nc1cnccc1OC1CC2CCC(C1)N2)c1csc(-c2c(F)cccc2F)n1
InChIKey: IVRNZICLBSEICC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal GST-tagged PIM2 (1 to 311 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.49, ALogP 4.4, HBA 6, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JKIAYOKFLYVMAE-HNNXBMFYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.33, ALogP 4.85, HBA 4, HBD 2, PSA 79.29, QED 0.58
Compound (SMILES): O=C(CN1CCn2c(nnc2C(F)(F)F)C1)N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: DTKPOUCYYFWOJY-GHXNOFRVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 58060 nM (pChEMBL 4.239999771118164)
Descriptors: MW 482.4, ALogP 2.28, HBA 10, HBD 0, PSA 131.54, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GUJMLAATDXZWPQ-KXFZGPLWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 670.73, ALogP 6.85, HBA 6, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2COCCOP(=O)([O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: OQUCSUWMDNRNFH-UHFFFAOYSA-K
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Binding affinity to human NPP1 expressed in Sf9 cells assessed as inhibition constant
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 367.19, ALogP -0.28, HBA 9, HBD 4, PSA 182.91, QED 0.36
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(OC)c3)cc2)SC1=S
InChIKey: CROCYRZPRYBPCZ-KYYPIKSYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 441.57, ALogP 5.21, HBA 5, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N\C(C)=O
InChIKey: PPFGVIYVXGCXRU-ATJXCDBQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A1 (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 408.46, ALogP 2.78, HBA 7, HBD 0, PSA 95.03, QED 0.49
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)s3)cc2)SC1=S
InChIKey: XBDQAOMEDSOQNY-HNDQUVLASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.02, ALogP 5.91, HBA 5, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): COC(=O)c1cc[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-]
InChIKey: KIPPXHQMHBKWJA-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.17
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)c4sccc24)[C@@H]3C)n1
InChIKey: TWZMXBBCAKOJAF-SECBINFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 296.92 nM (pChEMBL 6.53000020980835)
Descriptors: MW 414.49, ALogP 3.68, HBA 8, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): COc1ccc(-n2nc(C(=O)OCc3c(-c4ccccc4)no[n+]3[O-])nc2CCl)cc1
InChIKey: IDELKTXTBWZYOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorometric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.83, ALogP 2.66, HBA 9, HBD 0, PSA 119.21, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NOC(C)N3)c2n1
InChIKey: YXUFCPFFFHLSGZ-PZORYLMUSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of human ROS1 G2032R mutant using KKKSPGEYVNIEFG as substrate incubated for 120 mins in presence of [gamma-33P]-ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 398.44, ALogP 3.46, HBA 8, HBD 2, PSA 85.07, QED 0.66
Compound (SMILES): [2H]C([2H])([2H])OC(=O)c1cc[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-]
InChIKey: KIPPXHQMHBKWJA-NIIDSAIPSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin) in presence of FBP by Michaelis-menten analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 418.17
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)c4occc24)C3C)n1
InChIKey: DPLVUQNSAMHKIP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 307.35 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.44, ALogP 3.81, HBA 7, HBD 0, PSA 77.05, QED 0.51
Compound (SMILES): COCCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: YVIJCUAIMAKVQA-BWKNWUBXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 435.57, ALogP 4.03, HBA 5, HBD 0, PSA 45.25, QED 0.69
Compound (SMILES): COc1cc(-c2cncc3c2CN(C)Cc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: YNAFROCLXSLUGD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK5 (200 to 503 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.58, ALogP 3.8, HBA 7, HBD 1, PSA 59.09, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3ncn4c(C)cccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: QPMMQSSAKXPPSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(S(C)(=O)=O)C2
InChIKey: ZWBAOIAVWPYRAB-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 572.47, ALogP 5.47, HBA 6, HBD 2, PSA 117.28, QED 0.28
Compound (SMILES): Cc1cc(C)nc(NNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1
InChIKey: SERYNTIENVAWCC-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.46, ALogP 2.65, HBA 6, HBD 3, PSA 113.08, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: PPNJCZXAZFRUKX-XCVCLJGOSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 assessed as fluorescence of resorufin
Measurement: IC50 = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 294.25, ALogP 4.74, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccccc1
InChIKey: UVVPCPBJRAQIAH-DHZHZOJOSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to CHIKV nsP2 assessed as inhibition constant by measuring fluorescence by multimode microplate reader
Measurement: Ki = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 291.27, ALogP 4.36, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1-c1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: YVGMKBWGCHARCX-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 551.48, ALogP 5.95, HBA 6, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)Cc2ccc(F)cc2)[C@@H]3C)n1
InChIKey: ZHEVUQMSBZNBOV-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.39, HBA 7, HBD 0, PSA 76.8, QED 0.71
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(-c4cccc(O)c4)cc3)ccc2o1
InChIKey: ZOCBXKJZYAYEIU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged PTPN5 catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 575.64, ALogP 7.57, HBA 5, HBD 2, PSA 108.05, QED 0.19
Compound (SMILES): O=C1N[C@@H]2C[C@@H](S(=O)(=O)F)[C@@H]2c2c(Cl)cccc21
InChIKey: GHNBKTUTIDRGBV-NQMVMOMDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.71, ALogP 1.61, HBA 3, HBD 1, PSA 63.24, QED 0.8
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cccn1Cc1ccccc1
InChIKey: OFJGBAZAQXHTDU-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 438.53, ALogP 4.05, HBA 6, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): COC(=O)c1ccc2c(Br)c(C3(O)CCCCC3)[se][n+]2c1.[Cl-]
InChIKey: QNHGMNJEJIAYNZ-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin) in presence of FBP by Michaelis-menten analysis
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.17
Compound (SMILES): Oc1ccc2c(c1)CCN(C[C@@H](O)Cn1ccc3ccc(Br)cc31)C2
InChIKey: YRTJMZANBDMCJP-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 401.3, ALogP 3.53, HBA 4, HBD 2, PSA 48.63, QED 0.7
Compound (SMILES): C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)NS(=O)(=O)N(C)C)cc1
InChIKey: ALBDIHUGWVIKPO-GFCCVEGCSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.89, ALogP 2.28, HBA 5, HBD 2, PSA 104.81, QED 0.71
Compound (SMILES): CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCc1ccccc1F
InChIKey: JFDOIVHBEXKILY-KCPJHIHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated overnight by two fold serial dilution method
Measurement: IC50 = 12460 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.39, ALogP 1.37, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C(CN1CCn2c(nnc2C(F)(F)F)C1)N1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: SIUKGJQBSLZIDB-UNOMPAQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 543.53, ALogP 3.95, HBA 9, HBD 0, PSA 97.63, QED 0.43
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nnc(Sc4cccc(Cl)c4Cl)s3)CC2)[C@@H]1N
InChIKey: KHRPDZUCNPWUNK-IINYFYTJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 431.41, ALogP 4.33, HBA 7, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): C[C@@H]1c2nnc(-c3nc4c(s3)CCC4)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: VIOUJSDUCFLIMF-LLVKDONJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 430.16 nM (pChEMBL 6.369999885559082)
Descriptors: MW 383.45, ALogP 3.25, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CCN(C)C2
InChIKey: CUWHIVQOEAZHGI-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 522.44, ALogP 6.18, HBA 5, HBD 2, PSA 83.14, QED 0.3
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: NGYCJCKQJNBHTQ-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 430.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.41, ALogP 3.07, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OC(C)c3c(F)cncc3F)cc12
InChIKey: ZTYWGASCVJPMIQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.42, ALogP 5.17, HBA 4, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)n1
InChIKey: KYPRWKXBFXDXDO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by addition of NADPH generating system measured after 30 mins by fluorescence based assay
Measurement: IC50 = 11990 nM (pChEMBL 4.920000076293945)
Descriptors: MW 483.62, ALogP 4.65, HBA 9, HBD 0, PSA 102.08, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2ccc(O)cc2)s1
InChIKey: BBHWYWIBPZXAFP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(OC)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GGYGQBGDYKSWQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 516.61, ALogP 3.67, HBA 10, HBD 2, PSA 109.15, QED 0.29
Compound (SMILES): O=C(NCc1ccco1)C1Cc2ccccc2CN1
InChIKey: XIJYOFKTTSJBSQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Competitive inhibition of C-terminal truncated Trypanosoma cruzi Tulahuen Cruzain using Z-FR-AMC as substrate by Michaelis-menten based analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 256.31, ALogP 1.61, HBA 3, HBD 2, PSA 54.27, QED 0.88
Compound (SMILES): O=C(OCc1cccc(F)c1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: WGRSIFPGOSXXLA-NLFFAJNJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 455.55, ALogP 4.88, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): Oc1ccccc1C(c1ccc(F)c(F)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: VBYITYHKLOIIBW-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 465.93, ALogP 5.78, HBA 4, HBD 1, PSA 39.6, QED 0.41
Compound (SMILES): Oc1ccccc1C(c1ccc(F)c(Cl)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: RXFRAWJZIIDRNA-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometer analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 482.39, ALogP 6.3, HBA 4, HBD 1, PSA 39.6, QED 0.37
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnc3c(C)cccn23)n1
InChIKey: RAEZWFIYONVVMY-PKNBQFBNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 557.7, ALogP 3.91, HBA 10, HBD 2, PSA 103.16, QED 0.25
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1
InChIKey: DKXJGJVDFGSICG-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.88, ALogP 2.96, HBA 5, HBD 2, PSA 101.57, QED 0.76
Compound (SMILES): CC1(N)CCN(c2nnc(-c3cccc4ccccc34)s2)CC1
InChIKey: RHWNTVKJLQEJBF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant human SHP2 PTPase activity (219 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.45, ALogP 3.68, HBA 5, HBD 1, PSA 55.04, QED 0.78