lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VPISCWAZKVMMFT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2/Gbeta1gamma2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP -0.65, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O
InChIKey: QKOIRKXQBWTGLW-TVSCYSETSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 3445.99
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@H](C)C4)cc3)sc2n1
InChIKey: BMKOYHNQTRFGLM-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 409.56, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4c(C)nn(C)c4C)cc3s1)CCNC2
InChIKey: DILZSLVEOFBLIA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.72, ALogP 4.25, HBA 9, HBD 3, PSA 93.1, QED 0.28
Compound (SMILES): C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[nH]1
InChIKey: LFDJYICAYDAFBF-ZFWWWQNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.43, ALogP 1.39, HBA 5, HBD 2, PSA 103.87, QED 0.78
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2cccs2)CC1
InChIKey: DMNPTAJHPPWDFZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.54, ALogP 3.6, HBA 7, HBD 1, PSA 81.49, QED 0.64
Compound (SMILES): CC(O)CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: DAYVSJUNMJCVNP-MNHQDWQPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.47, ALogP -2.28, HBA 13, HBD 5, PSA 208.93, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nn1
InChIKey: HNIYTOBAYKMWES-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.46, ALogP 3.94, HBA 7, HBD 1, PSA 100.37, QED 0.59
Compound (SMILES): C[C@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2[C@@H](C)COC[C@@H]2C)n1
InChIKey: BGQSHVTXOIMPSQ-XUXIUFHCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 467.5, ALogP 2.76, HBA 9, HBD 1, PSA 102.52, QED 0.73
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4CC(F)(F)F)n3)cc2F)cn1
InChIKey: JSMAYSMMXGJWGO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 478.52, ALogP 6.24, HBA 7, HBD 1, PSA 60.56, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIKey: GAQFCZKQAZVCPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 424.46, ALogP 5.43, HBA 6, HBD 2, PSA 99.36, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: XODXDNXIWIHPLC-CONSDPRKSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 660.8, ALogP 5.38, HBA 7, HBD 5, PSA 159.29, QED 0.05
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)cc1
InChIKey: YECXHJUAGKPGPG-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.49, ALogP 5.03, HBA 4, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): O[C@H]1[C@@H](Cc2ccccc2)CCC[C@]12C=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIKey: UZGZLEZWLBZYOI-BTZRARBUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.49, ALogP 4.97, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2CC(c3ccnc(C(F)F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PIZWOANABPSBPE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.4, ALogP 2.09, HBA 7, HBD 1, PSA 101.18, QED 0.54
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1nnc(CCCCc2nnc(NC(=O)Cc3c[nH]c4ccccc34)s2)s1
InChIKey: RLZGKIYVDBPNLN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 570.7, ALogP 5.28, HBA 8, HBD 4, PSA 141.34, QED 0.16
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1
InChIKey: XYXJGUFWOMYBSK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 480.57, ALogP 3.19, HBA 7, HBD 3, PSA 103.01, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)NS(C)(=O)=O)cc1
InChIKey: MRQUJSLINQBOAA-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.5, ALogP 2.27, HBA 6, HBD 2, PSA 110.16, QED 0.63
Compound (SMILES): CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
InChIKey: DUGAXFUVLZBESY-WCQYABFASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human recombinant 5-HT1A expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCCNC(=O)c3ccc(N(C)C)cc3)CC2)CC1
InChIKey: GOESYBVAFIXBFO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.68, ALogP 4.65, HBA 5, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): CCCCn1c(C)c2c(c1C)C(=O)N(CN1CCN(c3ccccc3OC)CC1)C2=O
InChIKey: QIWXOIOTSLOHEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.55, ALogP 3.29, HBA 6, HBD 0, PSA 58.02, QED 0.64
Compound (SMILES): C[C@H]1Cc2c(sc(NC(=O)CCN[C@@H]3C[C@H]4CNC[C@H]4C3)c2-c2nc3cnccc3s2)CN1
InChIKey: MUWNXIWQFQYJBC-CAOSSQGBSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.68, ALogP 3.37, HBA 8, HBD 4, PSA 90.97, QED 0.43
Compound (SMILES): COc1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)ncn1
InChIKey: ZCKDKPTYMNQCOH-IAGOWNOFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in Escherichia coli assessed as maximum reduction in metabolite formation using coumarin based substrate by fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.46, ALogP 3.5, HBA 6, HBD 2, PSA 109.86, QED 0.61
Compound (SMILES): CCCc1nc(SC2CCC(CC(=O)O)CC2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2
InChIKey: GTTKJMGMAKZUDC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 495, ALogP 5.09, HBA 7, HBD 2, PSA 110.88, QED 0.5
Compound (SMILES): CNC(=O)CC(C)c1cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2cc1C
InChIKey: QUAQLCUJGCVXDP-YSSOQSIOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.5, ALogP 5.68, HBA 4, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: MVOGBVAVCQDEHO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 535.55, ALogP 4.76, HBA 7, HBD 1, PSA 107.06, QED 0.36
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(Br)c(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl
InChIKey: OLGYIXZRNYUQKF-KRWDZBQOSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 542.87, ALogP 5.2, HBA 7, HBD 1, PSA 63.92, QED 0.35
Compound (SMILES): C#CCOc1ccc(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: YCEPUJYMLOXFIV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 348.36, ALogP 1.46, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIKey: ILZYPANIMNJWGI-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.35, ALogP 2.13, HBA 5, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YCMBNHYBULXBNV-CNGTZZTQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]UR-MK300 from human NSTR1 in HT-29 cells incubated for 2 hrs by liquid scintillation counter
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 831.03, ALogP -0.76, HBA 10, HBD 12, PSA 335.27, QED 0.03
Compound (SMILES): Cc1cc(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c2cc(Cl)ccc2n1
InChIKey: XFSQUQGYBZFQNZ-CJNGLKHVSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 3041 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.93, ALogP 4.31, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CCCN(C)C)c2F)c1
InChIKey: ZUJBVDNPPNRQBW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.43, ALogP 3.53, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIKey: UDRVLWWCRZFRSU-IYARVYRRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.48, ALogP 2.39, HBA 6, HBD 1, PSA 85.15, QED 0.88
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccn2)CC1
InChIKey: AYVKQOCRORDGIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 393.54, ALogP 1.94, HBA 5, HBD 0, PSA 42.92, QED 0.75
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
InChIKey: WZIODWSAUGWEBD-LXLUIRDXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1734.96
Compound (SMILES): COc1cccc(C(c2cc3cc(Br)ccc3nc2OC)C(O)(CCN(C)C)c2cc(C)cnc2C)c1OC
InChIKey: IXCJFMSYDIRSKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp electrophysiology assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 594.55, ALogP 6.01, HBA 7, HBD 1, PSA 76.94, QED 0.24
Compound (SMILES): Cc1cc2c(-c3cccc(C(N)=S)c3)cccc2[nH]1
InChIKey: DLZSHSBNKRKERO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.37, ALogP 3.78, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(C(N)=O)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: YFBARQFPLLRCKO-RNTNTDPISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1724
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OCCC3CC3)C2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIKey: IXTGYRLHWAJSLD-ZCYQVOJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells measured after 90 mins by scintillation proximity assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 506.65, ALogP 2.72, HBA 6, HBD 2, PSA 97.13, QED 0.54
Compound (SMILES): O=C(NCc1ncccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nn1
InChIKey: JVVJRJCAISZTHA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.44, ALogP 1.45, HBA 7, HBD 3, PSA 113.41, QED 0.36
Compound (SMILES): C=CCN1CC#CCN(NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: BXUFEDJHTDQEGK-WTRJQWOUSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 997.17, ALogP 1.73, HBA 9, HBD 10, PSA 284.85, QED 0.06
Compound (SMILES): CC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
InChIKey: VQKAKICSSLMPRX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at N-terminal Gal4 fused human PPARalpha LBD transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.48, ALogP 5.31, HBA 6, HBD 1, PSA 86.48, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1ccc(C(=O)N/N=C2\CCc3cccc(O)c32)cc1
InChIKey: XOSXJULQGVSFIU-XMHGGMMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.41, ALogP 1.38, HBA 5, HBD 3, PSA 107.86, QED 0.72
Compound (SMILES): Nc1ncnc2c1c(C(F)(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: YQIQYAANVFHQLX-BHBWVORQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.32, ALogP -1.73, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2n1CCCCCO
InChIKey: NRCLVPWTHOEAGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 3.9, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4cc(F)ccc4s3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: MOMJYOMNDYBSSN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.55, ALogP 3.52, HBA 7, HBD 1, PSA 96.77, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccccc4F)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WJQNKQNCCCPTLN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.48, ALogP 2.27, HBA 9, HBD 1, PSA 117.56, QED 0.41
Compound (SMILES): Cc1cccc(CN2Cc3ccc(-c4ccnc(Nc5ccnn5C)n4)cc3C2=O)n1
InChIKey: ROTZVNUCYACLSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.47, ALogP 3.48, HBA 7, HBD 1, PSA 88.83, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: UMJCMRKNNQRZML-SGUNMTIHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 6.09 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2431.83
Compound (SMILES): CC(C)(O)CNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1.Cl
InChIKey: VNSQXGFZQXDQOL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 383.37, ALogP 2.85, HBA 5, HBD 3, PSA 97.47, QED 0.71
Compound (SMILES): CC[C@@](c1ccc(C(F)(F)F)cc1)(C(C)O)n1ncc2c(NS(C)(=O)=O)cccc21
InChIKey: GKBSBEVPPBUZJM-YFKXAPIDSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.48, ALogP 3.96, HBA 5, HBD 2, PSA 84.22, QED 0.61
Compound (SMILES): COc1c(Cl)c(O)c(Cl)c(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(O)c(Cl)c(O)c(Cl)c1C3(C)C
InChIKey: YLKIGAKGYRJIBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length C-terminal His-tagged PARP1 expressed in Sf9 insect cells preincubated for 15 mins followed by NAD+ addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 644.72, ALogP 8.49, HBA 7, HBD 5, PSA 127.45, QED 0.15
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3ncccc3c2)ccc1OCC1CCN(C)CC1)C(=O)O
InChIKey: OABIFIWWURXREK-JJIBRWJFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 474.6, ALogP 5.8, HBA 5, HBD 1, PSA 71.89, QED 0.37
Compound (SMILES): C#CCN(C)c1nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)cc1C#N
InChIKey: WCDDKWWOUYHUDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 440.6, ALogP 4.39, HBA 6, HBD 1, PSA 78.98, QED 0.44
Compound (SMILES): CC(=O)N1CCc2nc(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1.O=C(O)C(F)(F)F
InChIKey: DDSADBVJYKSOBQ-VZYDHVRKSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 461.53, ALogP 4.41, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): Clc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: BWRHSCDZSFIFTC-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.88, ALogP 4.86, HBA 6, HBD 1, PSA 77.21, QED 0.44
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(-c3ccc(Nc4cccc(S(=O)(=O)N(C)C)c4)cc3)nc2N1C1CCN(C)CC1
InChIKey: KLEFISVDJNGXHK-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of acetylated biotin-labelled RHGSGSK binding to N-terminal His6-tagged BRD4 bromodomain 1 (67 to 152 residues) (unknown origin) expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 548.71, ALogP 4.01, HBA 7, HBD 1, PSA 89.09, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCC(C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JSMJNNOMBUASOR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.43, ALogP 1.78, HBA 6, HBD 1, PSA 88.29, QED 0.77
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: RZKTVFLXLRAPSQ-APKTZHDPSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 853.98, ALogP -2.43, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): N#CC1(c2cc(NS(=O)(=O)c3cc(Br)cc4cccnc34)c(O)c(C(=O)O)c2)CCC1
InChIKey: YBOXBNDKAUHBOR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 502.35, ALogP 4.15, HBA 6, HBD 3, PSA 140.38, QED 0.45
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(CNc2cccc(Cl)c2)cc1
InChIKey: WNKMKPQNJAKEGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured at 6 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.26, ALogP 5.98, HBA 3, HBD 2, PSA 47.28, QED 0.55
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)NC2
InChIKey: BVFSJWKEHRQLOY-ZDUSSCGKSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 430.6, ALogP 3.62, HBA 7, HBD 3, PSA 75.28, QED 0.48
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: NZAOMPSPVCHNNQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 518.51, ALogP 6.04, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): CCNCc1cc(C)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNCC)cc4C)c3C)c2C)cc1OCc1cncc(C#N)c1
InChIKey: XPUQAWNLDOWJLH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 801, ALogP 9.66, HBA 10, HBD 2, PSA 134.34, QED 0.08
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(N)=O)cc4)s3)ncn2)CC1
InChIKey: PZZCJDTUMFTZFJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) expressed in baculovirus infected Sf9 insect cells assessed as decrease in poly (Glu,Tyr) 4:1 phosphorylation measured after 150 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 424.53, ALogP 2.98, HBA 8, HBD 3, PSA 112.3, QED 0.56
Compound (SMILES): CSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: KGOSLUXYVSHBJY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 479.91, ALogP 5.91, HBA 6, HBD 1, PSA 60.17, QED 0.27
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: SDEWZAPYGJGVJM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 574.06, ALogP 5.83, HBA 7, HBD 4, PSA 111.28, QED 0.21
Compound (SMILES): Cc1nn(-c2ccc3c(c2)CNC3)c(C)c1-c1cccc(F)c1
InChIKey: AAQNJVGFIFCTMW-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.37, ALogP 3.9, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): C[S+]([O-])c1ccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)cc1
InChIKey: IDPNZXOCTFIMRW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by QPatch clamp method
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 411.51, ALogP 3.2, HBA 6, HBD 0, PSA 87.39, QED 0.48
Compound (SMILES): Cc1ccc(C2(C)CN(C(=O)c3cnn(-c4nc5c(c(=O)[nH]4)CCC5)c3C)CCO2)cc1
InChIKey: QJGUDNQDGPRTRJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.51, ALogP 2.45, HBA 6, HBD 1, PSA 93.11, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(Cl)c(OC)cc(OC)c1Cl
InChIKey: GNBZPZWVOWGGOE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 677.59, ALogP 6.42, HBA 10, HBD 4, PSA 132.98, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: AIIBGFRWEXNHPQ-XUVMNHRSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1517.72
Compound (SMILES): Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cn1
InChIKey: PSFSTWKZCSDXEM-HNAYVOBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.43, ALogP 2.64, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): O=C(CCCN1CCC2(c3ccc(Cl)cc3)CC2C1)c1ccc(F)cc1
InChIKey: NIYUXHADMUQBAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 0.1445 nM (pChEMBL 9.84000015258789)
Descriptors: MW 371.88, ALogP 5.11, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCCCC2c2cccnc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: RBAICXNNIGRGNL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.47, ALogP 2.52, HBA 6, HBD 1, PSA 96.77, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccccc2)=N/O)cc1
InChIKey: VMBCQEIVRAHIBZ-NBVRZTHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 333.37, ALogP 1.35, HBA 5, HBD 3, PSA 121.85, QED 0.43
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C2CCCCC2)cc1
InChIKey: QODOKFGBDHVIKZ-HPHFUFEXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1643.89
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)cn1
InChIKey: XMICLSPUPFMDHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.4, ALogP 5.08, HBA 5, HBD 0, PSA 52.83, QED 0.46
Compound (SMILES): CC1(C)CN(c2ccc3nc(-c4cc(F)cc(F)c4)c(-c4ccncc4)n3n2)CCN1
InChIKey: VLWILZFJMAJJFY-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein as substrate after 2 hrs in presence of [33P]-ATP by scintillation counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.47, ALogP 3.92, HBA 6, HBD 1, PSA 58.35, QED 0.54
Compound (SMILES): N#Cc1ccc(N2CCCC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: DRMSIRORFBINAW-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polarization (FP) competitive binding assay was used to determine the binding affinities of representative menin inhibitors. A FAM labeled fluorescent probe was designed and synthesized based on a MLL1 peptide (FAM-MM2). Equilibrium dissociation constant (Kd) value of FAM-MM2 to menin protein was determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and the protein with increasing concentrations up to full saturation. Serial dilutions of the protein were mixed with FAM-MM2 to a final volume of 200 μl in the assay buffer (PBS with 0.02% Bovine γ-Globulin and 4% DMSO. 0.01% Triton X-100 was added right before assays). Final FAM-MM2 concentration was 2 nM. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, v-bottom plates (Thermo Scientific, Waltham, Mash.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd value of FAM-MM2, which was calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), is determined as 1.4 nM.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 482.72, ALogP 5.72, HBA 4, HBD 1, PSA 42.3, QED 0.59
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4CCNCC4)cc3n2)cc1Cl
InChIKey: ODMUHSAEJNIXRM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.87, ALogP 4.14, HBA 5, HBD 1, PSA 47.79, QED 0.75
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(F)cc1
InChIKey: FUMHABBIKRABEF-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 301.25, ALogP 3.27, HBA 4, HBD 1, PSA 68.02, QED 0.81
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ZVQGPJWVMFDWFO-VMXHOPILSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of human biotinylated VEGF-A165 binding to Fc-tagged recombinant rat NRP1 receptor after 2 hrs by colorimetric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 626.76, ALogP -3.48, HBA 9, HBD 12, PSA 320.75, QED 0.04
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc2[nH]c3ccccc3c2c1
InChIKey: SYRXADQPNLJNQC-OMKPPLMUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 26433 nM (pChEMBL 4.579999923706055)
Descriptors: MW 566.79, ALogP 9.07, HBA 4, HBD 1, PSA 63.68, QED 0.18
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: MPNDJNCCLUXVBJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 367.75, ALogP 4.61, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(COC(=O)C[C@H](C)O)=CC2=O
InChIKey: NGHPKQFMKLMMHD-IBVHSBIOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of beta5 subunit of 20S proteasome in human erythrocytes using Suc-LLVY-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 462.58, ALogP 2.47, HBA 7, HBD 3, PSA 116.59, QED 0.32
Compound (SMILES): CS(=O)(=O)O.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
InChIKey: FNUHFAFCXUWHCH-DTPOWOMPSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 399.34, ALogP 2.51, HBA 5, HBD 2, PSA 88.68, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCC3CCCCC3)nc2n1
InChIKey: LXMYNFBNLLJKNK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 24420 nM (pChEMBL 4.610000133514404)
Descriptors: MW 451.64, ALogP 4.6, HBA 8, HBD 1, PSA 61.59, QED 0.55
Compound (SMILES): NCc1cc2ccncc2[nH]1
InChIKey: FWCIMVWRHMVZNJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 147.18, ALogP 1.02, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(N)cc1
InChIKey: XBXWZQQQBVBPAC-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63001
Assay: Inhibition of Rac1 activation in mouse NIH/3T3 cells lysates pre-incubated for 1 hr before addition of Rac activator stimulation by immunoblot analysis based pull-down assay relative to control
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 278.33, ALogP 2.08, HBA 4, HBD 2, PSA 81.42, QED 0.84