lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(N3CCN(CCCCOc4ccc5c(c4)NC(=O)CC5)CC3)cccc2n1C
InChIKey: UNVVHHGPERKXNQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2long receptor (unknown origin) expressed in HEK293T cells co-expressing TEV fused-beta-Arrestin2 and GRK2 assessed as increase in beta-arrestin-2 recruitment after overnight incubation by Tango assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 446.6, ALogP 4.35, HBA 5, HBD 1, PSA 49.74, QED 0.55
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: IFZNJXBBPBIGRZ-HKBQPEDESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 726.73, ALogP 4.95, HBA 10, HBD 2, PSA 142.95, QED 0.08
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: FVMYYFICWLSGRT-OAQYLSRUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 659.61, ALogP 8.51, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: VQPCJGDFBBPWOJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 332.43, ALogP 0.84, HBA 7, HBD 1, PSA 107.19, QED 0.89
Compound (SMILES): CC(C)c1cc(C(=O)NC[C@H]2CCN(CCc3ccc(C(F)(F)F)cc3)C2)on1
InChIKey: LTWGACDJHKRMQA-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 409.45, ALogP 4.11, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: ALVBOCLDVKPTKF-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 576.07, ALogP 5.47, HBA 7, HBD 1, PSA 91.56, QED 0.32
Compound (SMILES): COc1cccc(-n2nc(C(C)(C)C)c(C(N)=O)c2N)c1
InChIKey: FFUGCAMQKBPNBQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 288.35, ALogP 1.86, HBA 5, HBD 2, PSA 96.16, QED 0.9
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3cn[nH]c3)c2=O)c1
InChIKey: GGFTVZITKUCQIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.77, ALogP 3.55, HBA 6, HBD 2, PSA 112.8, QED 0.63
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OC[C@@H]3c3cccc(F)c3)c(C3CC3)cc12
InChIKey: YXHHXJVTOBHJGW-HSZRJFAPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 488.49, ALogP 6.31, HBA 4, HBD 1, PSA 71.78, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(C#N)cc2)cc1
InChIKey: YTLMZZSMAWUXCZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 573.05, ALogP 5.58, HBA 5, HBD 3, PSA 135.52, QED 0.21
Compound (SMILES): O=C(c1ccnc(Cl)c1)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: QGPWFXNWUMLOAZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.25, ALogP 5.76, HBA 3, HBD 0, PSA 34.89, QED 0.32
Compound (SMILES): N#Cc1cccc(-c2cnc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)c1
InChIKey: WPJVPJGNCPMPNU-SJORKVTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 540 nm; Emission 590 nm.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 332.37, ALogP 1.39, HBA 7, HBD 0, PSA 89.07, QED 0.77
Compound (SMILES): Cc1cc(C#Cc2cnc3cnccn23)cc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)c1
InChIKey: MTQFLGAYNKVAPI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 132.25 nM (pChEMBL 6.880000114440918)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(S(C)(=O)=O)nc3Cl)c(O)cc2Br)C1=O
InChIKey: CHEZMHSOHPNLFN-PQMHYQBVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 534.8, ALogP 3.25, HBA 9, HBD 1, PSA 126.76, QED 0.35
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: UXPCJXXUGGXVGI-PQYLUDDISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX2 using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 2 mins by ELISA
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 756.71, ALogP -2.55, HBA 19, HBD 11, PSA 304.21, QED 0.06
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)ccc1OCc1nc2ccccc2s1
InChIKey: QGGXAJZOVYXLLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.48, ALogP 5.83, HBA 4, HBD 2, PSA 63.25, QED 0.45
Compound (SMILES): COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1Br
InChIKey: SYEHTDLZLAQNCY-ZETCQYMHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 2636 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.23, ALogP 3.97, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): Cc1cnc(N2CCN(NC(=S)Nc3cccnc3)CC2)c(Cl)c1
InChIKey: SJMUZHHAXNZRQA-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.89, ALogP 2.46, HBA 5, HBD 2, PSA 56.32, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2F)c2ccc(Br)cc2)CC1
InChIKey: KEBTXYVUUJRQQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 570.51, ALogP 5.03, HBA 5, HBD 2, PSA 60.08, QED 0.26
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccc3)[nH]n2)C1
InChIKey: LRPGDSFOXNRMJC-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 281.32, ALogP 1.36, HBA 4, HBD 2, PSA 84.81, QED 0.83
Compound (SMILES): CCC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
InChIKey: XTOUATXZVJKOPB-BIENJYKASA-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 = 10.44 nM (pChEMBL 7.980000019073486)
Descriptors: MW 530.28, ALogP 6.34, HBA 5, HBD 2, PSA 72.09, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: XJXBAPHYTKNNFO-PUDJPGDJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2594.99
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: CNWINRVXAYPOMW-WJUYXORRSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
Measurement: Ki = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1047.1
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)c2[C@@H](C(F)(F)F)[C@@H]1O
InChIKey: MRLRCPOQGQFNRZ-YPMHNXCESA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 450.34, ALogP 2.56, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H](C)C(N)=O)cnc2c1
InChIKey: VXVJJAZWQMXOKA-MRVPVSSYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 273.29, ALogP 0.85, HBA 4, HBD 2, PSA 94.31, QED 0.86
Compound (SMILES): CC1=CC(O/C=C2\C[C@]3(C)C(COc4ccc5ccc(=O)oc5c4)[C@](C)(O)CC[C@H]3C(C)(C)C2=O)OC1=O
InChIKey: WOLADYCMWZOCTC-AVVFFCCASA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.59, ALogP 4.68, HBA 8, HBD 1, PSA 112.27, QED 0.26
Compound (SMILES): Cl.O=C(/C=C/c1ccc(O)cc1)Nc1cccc(OCC2CCNCC2)c1
InChIKey: RPEYXCQEMSUIHK-MLBSPLJJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.43, ALogP 3.42, HBA 4, HBD 3, PSA 70.59, QED 0.7
Compound (SMILES): N=C(N)c1ccc(NC(=O)C2CCCNC2=O)cc1
InChIKey: IZWNURHHAQZXMJ-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human FLAG-tagged KLK5 expressed in baculovirus infected sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 0.44, HBA 3, HBD 4, PSA 108.07, QED 0.36
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccnc(Cl)c2)CC(C)(C)N1
InChIKey: HLHOANYZUQUIGF-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.84, ALogP 2.1, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RDGMYUPKWFNGGC-PISILSIWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 654.71, ALogP 3.89, HBA 12, HBD 0, PSA 165.64, QED 0.25
Compound (SMILES): COc1c(C2(O)CCN(C(C)=O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3F)nc(C)nc2c1C
InChIKey: XZRPPLIXJMHZSG-OAHLLOKOSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 534.55, ALogP 5.42, HBA 6, HBD 2, PSA 87.58, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: CLGYCYUQAZFWCD-BJLQDIEVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 525.03, ALogP 1.37, HBA 5, HBD 5, PSA 157.48, QED 0.16
Compound (SMILES): CCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1O[C@H]1CC[C@]2(CC1)COC(C)(C)C2
InChIKey: AJDMAPXNQJGLOS-ONEIWYMKSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 477.6, ALogP 4.83, HBA 7, HBD 1, PSA 90.41, QED 0.64
Compound (SMILES): Cc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: QESFWVGTAWQADH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 39.78 nM (pChEMBL 7.400000095367432)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): NC(=S)NNc1ncnc2c1cnn2-c1ccc(C(F)(F)F)cc1
InChIKey: ARHQALUONFJBBE-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli using L-arginine as substrate
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 353.33, ALogP 1.99, HBA 6, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): OC(c1cnc2scc(-c3ccc(Br)cc3)n12)C1CCCCC1
InChIKey: KCMMZUFDVVYQHB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1281.3 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.33, ALogP 5.44, HBA 4, HBD 1, PSA 37.53, QED 0.65
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1cccc(C(F)(F)F)c1
InChIKey: OMGSGECDYZOYPF-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.36, ALogP 4.89, HBA 4, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: RWWPHABIRMUWPS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 403.91, ALogP 5.8, HBA 3, HBD 0, PSA 37.61, QED 0.42
Compound (SMILES): CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(-c2cccnc2)cn1
InChIKey: ORUZHTYYAVTPOC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 356.33, ALogP 3.97, HBA 4, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)CO)CC2
InChIKey: BCXUWFJENSOESD-YGTUODHKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.66, ALogP 7.2, HBA 3, HBD 2, PSA 49.69, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)NC(Cc6ccccc6)C(=O)O)ccc5[nH]4)cc3F)cc2)cc1Br
InChIKey: RBPMWDOBCOSXDP-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 750.63, ALogP 7.36, HBA 6, HBD 5, PSA 145.44, QED 0.08
Compound (SMILES): COc1ccc2c(c1OC)-c1c(Br)ccc3c1[C@@H](C2)N(C)CC3
InChIKey: BEKOHGQOLPINNR-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)c1
InChIKey: JALGOHIBIOJPDG-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.5, ALogP 4.59, HBA 6, HBD 1, PSA 90.66, QED 0.61
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(F)cc1.Cl
InChIKey: UPSLMFYEFVDMCK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3631 nM (pChEMBL 5.440000057220459)
Descriptors: MW 459.61, ALogP 5.91, HBA 3, HBD 1, PSA 45.23, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C[C@@H]2F
InChIKey: GKAZOGGHNUPGPH-QWHCGFSZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of N-(3-Chlorophenyl-4,6-t2)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine binding to his-tagged HIF-2alpha PAS-B domain (unknown origin) measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 365.36, ALogP 3.34, HBA 5, HBD 1, PSA 87.39, QED 0.9
Compound (SMILES): O=C(Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CCC1
InChIKey: PHEQYRFWXXPUFW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.35, ALogP 4.01, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc(C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)O)cc1
InChIKey: YRRXVUMICWUKLO-HOTGVXAUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 38.78 nM (pChEMBL 7.409999847412109)
Descriptors: MW 353.34, ALogP 3.58, HBA 3, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(-c3ccc4sccc4c3)cc2)cc1
InChIKey: GCMKLNFONFBKBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 380.49, ALogP 5.64, HBA 4, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): Cc1c(Br)cn(Cc2ccc(F)cc2)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: NSGDYZCDUPSTQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of froskolin-stimulated cAMP accumulation incubated for 90 mins by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.34, ALogP 5.02, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): N#CN1CC[C@@H](N2CCCN(c3nc(-c4ccccc4)cs3)C2=O)C1
InChIKey: KYSZVTIOUUTKKL-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.45, ALogP 3, HBA 5, HBD 0, PSA 63.47, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1.Cl.Cl
InChIKey: KQUWNOBZPYSBRU-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 569.65, ALogP 6.34, HBA 5, HBD 3, PSA 71.62, QED 0.23
Compound (SMILES): N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCO)n2c1
InChIKey: RJIVCYWQVNETLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.42, ALogP 1.12, HBA 10, HBD 1, PSA 123.26, QED 0.54
Compound (SMILES): N#Cc1ncc(Nc2ncc(-c3cccc(F)c3)cn2)cc1OC1CCCNC1
InChIKey: JSWJLERLQUMRQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 390.42, ALogP 3.42, HBA 7, HBD 2, PSA 95.75, QED 0.69
Compound (SMILES): N[C@@]1(C(=O)O)CN(Cc2ncccc2F)C[C@@H]1CCCB(O)O
InChIKey: DIHYOJQSMODFBU-HZMBPMFUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 325.15
Compound (SMILES): Cc1ccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: HIAMLTQPZXRPPI-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 15 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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 340.4, ALogP 2.77, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): O=C(Cn1cccn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: HHPNGUMSQWKDEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.89, ALogP 2.42, HBA 7, HBD 2, PSA 109.46, QED 0.57
Compound (SMILES): CC1(Nc2nc(-c3c[nH]nn3)nc3cnccc23)CC1
InChIKey: GEZUICNNFCAMKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 267.3, ALogP 1.77, HBA 6, HBD 2, PSA 92.27, QED 0.75
Compound (SMILES): CC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIKey: SAKSBCIKFGAPLR-BKFWDETESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 411.59, ALogP 3.92, HBA 3, HBD 1, PSA 66.64, QED 0.74
Compound (SMILES): OC(CC1c2ccc(F)cc2-c2cncn21)C1CCCCC1
InChIKey: GZLGDNBVPZDDHN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12
InChIKey: SUKVBSCBULHULM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: VBABZAIFYVBJHE-KRWDZBQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 563.03, ALogP 4.69, HBA 8, HBD 1, PSA 104.45, QED 0.35
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(CCCCCN1CCc2[nH]c4ccc(C)cc4c2C1)CC3
InChIKey: DWTAGOLVNDKSRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 440.64, ALogP 5.85, HBA 2, HBD 2, PSA 38.06, QED 0.37
Compound (SMILES): CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NCCCCCCNC(=O)NC[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CCC[C@]21C
InChIKey: XUHNHAFPJKQDKC-FTVGNFKQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 739.15, ALogP 10.81, HBA 2, HBD 4, PSA 82.26, QED 0.15
Compound (SMILES): COc1cc(OC(C)C)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: YNTZZIQZRUVKNU-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.41, ALogP 2.24, HBA 5, HBD 2, PSA 93.73, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2)[C@@H]1CC1CCCC1
InChIKey: BBRWWPRLRDFDEK-CPKBAGSISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat recombinant FTase alpha/beta expressed in Escherichia coli using K-Ras4B as a substrate as and [3H]farnesyl pyrophosphate incubated for 30 mins by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.22, ALogP 6.57, HBA 6, HBD 1, PSA 100.98, QED 0.3
Compound (SMILES): N#Cc1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UOPPKPSZIRYWNN-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 418.85, ALogP 2.33, HBA 9, HBD 1, PSA 118.13, QED 0.54
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cn2Cc2csc(N3CCCCC3)n2)cc1
InChIKey: OXHMCOCGJOFZRS-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 455.5, ALogP 3.84, HBA 8, HBD 2, PSA 130.6, QED 0.41
Compound (SMILES): CCOc1ccc(F)cc1C1CC1CN(C)CCCSc1nnc(-c2ccccc2)n1C.Cl
InChIKey: OHFDSJPIFZIHFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.62, ALogP 5.24, HBA 6, HBD 0, PSA 43.18, QED 0.29
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4ccccn4)C3)cc2OC)cc1
InChIKey: QDCGTTQHEDRTLV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.49, ALogP 4.47, HBA 4, HBD 0, PSA 51.66, QED 0.59
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2nn(C)cc2c1
InChIKey: ZCYPFWQQTWOGBG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 295.34, ALogP 2.9, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc3cc[nH]c13)c1ccccc1O2
InChIKey: YSZUYHJTPFSSET-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 433.51, ALogP 4.41, HBA 4, HBD 2, PSA 83.66, QED 0.64
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](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=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](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: XASKNSSFGDGSQG-DQWGPHHKSA-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 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 2412.87
Compound (SMILES): O=c1cc(N2CCN(Cc3ccccc3)CC2)c2ccc3ccccc3c2o1
InChIKey: CFTPEOODFHQZEI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from His-tagged/GST-fused recombinant rat androgen receptor LBD expressed in insect cells measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 370.45, ALogP 4.27, HBA 4, HBD 0, PSA 36.69, QED 0.4
Compound (SMILES): COc1ccc(O)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: QPXZAGKJQDCYFO-DEDYPNTBSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 0.7, HBA 11, HBD 2, PSA 117.46, QED 0.52
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3cccc(-c4cccc(B(O)O)c4)c3)CC2)c1
InChIKey: QDDXACYJGRXHBY-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2c(N[C@@H]3CO[C@@H]4OCC[C@@H]43)c(=O)c2=O)cc1
InChIKey: XDNRBKBBLUFFJU-WLQDXNQPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 613.73, ALogP 2.2, HBA 10, HBD 3, PSA 143.5, QED 0.23
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cn1
InChIKey: OPHZYIKVCWMUAZ-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP 1.73, HBA 5, HBD 2, PSA 116.25, QED 0.72
Compound (SMILES): CNc1nc(-c2ccccn2)ncc1Cc1ccccc1F
InChIKey: VEULGBDBABMJHS-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.33, ALogP 3.31, HBA 4, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c(C(C)C)c1
InChIKey: HNHRWCDIEWQZRW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 514.09, ALogP 7.73, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(O)c1cccc(-c2ccn3nc(NC(=O)c4cccc(Cl)c4)nc3c2)c1
InChIKey: CSIFTQDPHRSULX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.8, ALogP 4, HBA 5, HBD 2, PSA 96.59, QED 0.55
Compound (SMILES): N#CN1CC[C@H](N2CCN(c3cccc(-c4cccnc4)c3)S2(=O)=O)C1
InChIKey: AVPKZBLUZIKYAK-SFHVURJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.45, ALogP 1.67, HBA 5, HBD 0, PSA 80.54, QED 0.77
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ncc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: FYBAOOCJLUTFGN-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 465.46, ALogP 3.94, HBA 7, HBD 1, PSA 100.37, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1CCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YFNPXKNOOYCNKR-ISJLYLTJSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) interaction with N-biotinylated YAP (60 to 100 residues) incubated for 2 hrs by by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 2012.78
Compound (SMILES): CN(C)c1ccc(/C=C/C(=N\O)c2ccccc2O)cc1
InChIKey: IXBLJWIVUBSKDE-MLNSLSNSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.34, ALogP 3.35, HBA 4, HBD 2, PSA 56.06, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: HQKXFUXLHREWPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 434.84, ALogP 4.09, HBA 4, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(I)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ADQFBAMWKUTCQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 694.6, ALogP 3.95, HBA 10, HBD 3, PSA 132.03, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: DNUUPXOMCGTUHE-NHCOXFDJSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1622.85
Compound (SMILES): O=C(NNS(=O)(=O)c1cccc(Br)c1)c1ccccc1F
InChIKey: AWYDOZULKMEODQ-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 373.2, ALogP 2.21, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=N/NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIKey: PSRVACAMSQGNSZ-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase A/B expressed in Escherichia coli assessed as reduction in supercoiling of relaxed pBR322 DNA substrate measured after 60 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.28, ALogP 2.57, HBA 6, HBD 2, PSA 126.84, QED 0.54
Compound (SMILES): Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5cc(C(F)(F)F)ncc5Cl)C4)sc3n2n1
InChIKey: QURJEMXJGMGFOD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.92, ALogP 3.83, HBA 8, HBD 2, PSA 101.44, QED 0.45