lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(OCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: RFBZEPOAIYDKQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.45, ALogP 4.18, HBA 5, HBD 1, PSA 67.6, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Cn2cc(F)c(=O)[nH]c2=O)c1
InChIKey: MWEFZCUSVQHUAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 358.31, ALogP -1.33, HBA 7, HBD 4, PSA 164.35, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cn1
InChIKey: LJKNHXPUBONUPU-HRMXCHKUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 504.64, ALogP 2.22, HBA 7, HBD 3, PSA 110.69, QED 0.57
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCOCC4)cc(=O)oc3c2)n1
InChIKey: MDVMDFSKPQUJPQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 448.45, ALogP 3.98, HBA 8, HBD 1, PSA 89.72, QED 0.46
Compound (SMILES): O=C1CN(C(=O)CCl)c2ccccc2N1
InChIKey: RNGJPXOEWSLROI-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of recombinant caspase-2 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 224.65, ALogP 1.21, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIKey: CSGOXEMKTHBXKE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 418.93, ALogP 5.93, HBA 5, HBD 2, PSA 70.93, QED 0.43
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(Cl)c2)[C@H](C)C1
InChIKey: GHTIJRCKDVYVEF-RHSMWYFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: BXCHMYBHHDEEPP-YUQDSPFASA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 493.58, ALogP 5.11, HBA 7, HBD 3, PSA 145.38, QED 0.08
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2C)cc1
InChIKey: GPMXCWRTQWGABQ-HSZRJFAPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GTA 1 receptor
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 519.64, ALogP 5.13, HBA 6, HBD 1, PSA 77.46, QED 0.35
Compound (SMILES): C=CC(=O)NC1CCC(c2ccc(C(C)C(=O)Nc3cc(C4CC4)n[nH]3)cc2)CC1
InChIKey: OUDPXOAJUACLFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 406.53, ALogP 4.36, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CN)cc1)C(=O)N[C@@H](CCONC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UNJPMSSJICPUQY-OHSXHVKISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using Phac-Arg-Val-Arg-Arg-AMC fluorogenic substrate
Measurement: Ki = 0.0768 nM (pChEMBL 10.109999656677246)
Descriptors: MW 723.88, ALogP -1.14, HBA 9, HBD 13, PSA 325.32, QED 0.03
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: PUGRGNHPTHJFAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 33210 nM (pChEMBL 4.480000019073486)
Descriptors: MW 336.4, ALogP 2.38, HBA 5, HBD 2, PSA 86.8, QED 0.77
Compound (SMILES): O=C(NC12CC3CC(CC(C3)O1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: TUSNDHHKQPKMJV-DAOKZDJMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 414.5, ALogP 3.68, HBA 4, HBD 3, PSA 96.89, QED 0.68
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2C1=O
InChIKey: OHRZGEKCBGRRIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 123.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 447.5, ALogP 3.92, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): O=C(NC1CCN(c2ncnc3[nH]ncc23)CC1)c1cccc(C(F)(F)F)c1
InChIKey: ZTNKEYUBTPOCKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.37, ALogP 2.77, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)Cc1ccccc1
InChIKey: MMRHRDWQZADERO-ZDUSSCGKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.97, ALogP 4.12, HBA 6, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): CC(C)(C)n1nc(-c2c[nH]c3ccccc23)c2c(N)ncnc21
InChIKey: RBZLXANOQRQGTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of recombinant FLAG-tagged PKD1 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 306.37, ALogP 3.31, HBA 5, HBD 2, PSA 85.41, QED 0.56
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)CC1
InChIKey: SHSCPSHZUHITAL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.62, ALogP 5.17, HBA 6, HBD 3, PSA 105.83, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(C)ccc1N2
InChIKey: HQOZRPUAUJQEAR-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 331.46, ALogP 5.13, HBA 3, HBD 1, PSA 27.63, QED 0.78
Compound (SMILES): COC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: IRSLHVSOSFYKNS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter gene activity incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 469.5, ALogP 5.04, HBA 7, HBD 0, PSA 85.11, QED 0.38
Compound (SMILES): Cc1cccc(-c2nc(C(C)NC(=O)c3cc(C(F)(F)F)nn3C)no2)c1
InChIKey: GAGNKCLGXSKFRO-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 379.34, ALogP 3.29, HBA 6, HBD 1, PSA 85.84, QED 0.75
Compound (SMILES): O=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(CCN2CCOCC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FBOVTLSMLAWMLR-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.7, ALogP 2.37, HBA 6, HBD 3, PSA 126.14, QED 0.42
Compound (SMILES): C[C@@H](c1nc2ncc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: ZUFGKTDKACBZGU-KFWWJZLASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.91, ALogP 6.38, HBA 3, HBD 1, PSA 54.46, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: JKZRCLNWRFKMAS-GCMZDFACSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 505.66, ALogP 3.09, HBA 7, HBD 3, PSA 101.82, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIKey: CMILELPCKPBWNV-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.48, ALogP 3.17, HBA 6, HBD 3, PSA 124.52, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC2(CCCN(Cc3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)C1
InChIKey: DFOCZNXPBFUNKX-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 3.27, HBA 6, HBD 1, PSA 82.42, QED 0.49
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)N1CCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: WYEJUIOZTFBSJR-SVBPBHIXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 544.65, ALogP 2.33, HBA 5, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Cc1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: AJGPWGXFAYWUDO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 39560 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.49, ALogP 3.91, HBA 6, HBD 3, PSA 100.52, QED 0.47
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIKey: SEXLOWRGGDSCFW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 389.46, ALogP 3.08, HBA 6, HBD 1, PSA 92.31, QED 0.7
Compound (SMILES): O=S(=O)(NCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(O)cc1
InChIKey: PRUDXDBOPSYDEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 527.61, ALogP 4.61, HBA 7, HBD 5, PSA 140.23, QED 0.18
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(c1)/C(=C\c1c[nH]c3ccccc13)C(=O)N2
InChIKey: MDVULFPJFDZBFJ-DEDYPNTBSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 416.48, ALogP 3.32, HBA 4, HBD 3, PSA 86.46, QED 0.56
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C(=O)OC(C)C)CC2)c2ccccc12
InChIKey: ARVPXNDKJJUDGF-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 522.65, ALogP 4.7, HBA 6, HBD 2, PSA 105.66, QED 0.47
Compound (SMILES): C=CCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIKey: MKTMPPKQXZOFKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated with enzyme for 30 mins followed by incubation with substrate for 30 mins by Amplex Red reagent based fluorometric method
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.53, ALogP 4.51, HBA 8, HBD 1, PSA 101.26, QED 0.21
Compound (SMILES): CN(C)C(=O)NCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(C2CCCCC2)cc1
InChIKey: ONSKVAPFVGNDJP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T type calcium channel Cav3.1 (unknown origin) expressed in HEK293T cells by patch clamp method relative to control
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 612.79, ALogP 6.72, HBA 5, HBD 2, PSA 80.28, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OJICSSPLWLDTNQ-UARHRXDBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1325.64
Compound (SMILES): COc1cc(NS(C)(=O)=O)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)c1
InChIKey: ZBGCUGHOUSPKBA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 452.58, ALogP 3.51, HBA 6, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1CC(F)(F)CN1Cc1ccc(OCc2cccc(F)c2)cc1F
InChIKey: SYMZFIOQBLZYBZ-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 2206 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.36, ALogP 3.24, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: UZZMLPPVAUHGNZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 1036.54
Compound (SMILES): COc1ccccc1CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
InChIKey: QQFXGAYUZCOEKX-DCLABPJJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 573.82, ALogP 8.91, HBA 4, HBD 2, PSA 67.79, QED 0.19
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2C[C@H](C(C)(C)C)CC3)COc2ccccc21
InChIKey: ZOSHOUWBVMYNGH-CJNGLKHVSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 396.49, ALogP 2.71, HBA 4, HBD 2, PSA 87.32, QED 0.82
Compound (SMILES): O=S(=O)(NCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)C1CC1
InChIKey: DQFFHODWODODSN-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.42, ALogP 1.85, HBA 6, HBD 2, PSA 105.04, QED 0.56
Compound (SMILES): CNCCNc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]c2c(NC)cc(F)cc12.O=CO
InChIKey: KSNVCUYTYJUJNX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 427.44, ALogP 2.29, HBA 6, HBD 6, PSA 135.35, QED 0.3
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCNC(=O)CCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: LFOIIHKYBYUQAR-SSBGEIKESA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1088.39
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)N(O)CCCCCC1CO1
InChIKey: UONDFONGDQMYME-SOFGYWHQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition constant at 10 nM using SNAPtide flp6 as substrate measured after 30 mins by FRET assay
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 344.24, ALogP 4.18, HBA 3, HBD 1, PSA 53.07, QED 0.25
Compound (SMILES): COc1cccc(CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)CCc3c(C)c(O)cc(C)c3O2)c1
InChIKey: VENCATHWXMUPEU-QUVVVVJCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.79, ALogP 8.6, HBA 4, HBD 2, PSA 67.79, QED 0.19
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: PSCLYQCVHSWMMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.51, ALogP 0.6, HBA 7, HBD 2, PSA 144.56, QED 0.45
Compound (SMILES): O=C(N1CCN(Cc2nc3ccccc3n3cccc23)CC1)n1nnc2ccccc21
InChIKey: CDECNKVKYRHKJQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using 2-arachidonoyl-[3H]-glycerol as substrate by scintillation counting method
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 411.47, ALogP 3.02, HBA 7, HBD 0, PSA 71.56, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: SDRDEYMXVUFOFE-CAPQXUEYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4571 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1215.32
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)c(Cl)cnc2[nH]1
InChIKey: UMQZXIBYYVVVPH-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 463.93, ALogP 2.76, HBA 6, HBD 2, PSA 108.28, QED 0.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCC(=O)O)cc(OCc3ccccc3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: WVGXWOXQECFEAD-KIWNAKGSSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 838.96, ALogP 1.25, HBA 11, HBD 5, PSA 231.24, QED 0.22
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ncn1
InChIKey: AZHUHCZKHNNBHM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 442.44, ALogP 3.5, HBA 5, HBD 2, PSA 78.35, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(F)ccc32)c1C
InChIKey: HCSLNMZYDZLMOP-ATVHPVEESA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: DVHSVOTUIFPGKP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 625.64, ALogP 1.87, HBA 9, HBD 6, PSA 208.9, QED 0.1
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Oc2cccc(C(F)(F)F)c2)ncn1
InChIKey: NBNFEAFDFNCNOY-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 2404 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.41, ALogP 3.7, HBA 6, HBD 2, PSA 87.58, QED 0.6
Compound (SMILES): CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: LDGJSPLAKBPBAK-BLDAPKAQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1180.44
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: LKBJDBAPGFFSDN-VGXWSDCJSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human intestinal maltase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 474.64, ALogP -0.2, HBA 9, HBD 5, PSA 167.58, QED 0.09
Compound (SMILES): C[C@H](CCC(=O)OCCOCCOCCOCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AQXCEIDVOBVSFO-KRBZIYOXSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-product formation using Gal-beta1-4GlcNac and CMP-NeuSAc incubated for 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 886.05, ALogP 7.07, HBA 13, HBD 2, PSA 247.82, QED 0.02
Compound (SMILES): Cc1ccccc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: PTQUPYZLCNIEFH-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.51, ALogP 4.78, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: VGJQLSYFQXCGJU-QFIPXVFZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 575.42, ALogP 5.13, HBA 6, HBD 2, PSA 110.63, QED 0.25
Compound (SMILES): O=c1cc(-c2ccc(OCCCCN3CCC(Cc4ccccc4)CC3)cc2)oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)cc(O)c12
InChIKey: NTMOJNLZGRDYEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 728.97, ALogP 9.39, HBA 7, HBD 1, PSA 75.38, QED 0.1
Compound (SMILES): COc1ccc2cc(C(=O)OCCN3CCOCC3)oc2c1
InChIKey: OTWOITAHBIZVDR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate (Rvb = 0.0292 uM)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 305.33, ALogP 1.93, HBA 6, HBD 0, PSA 61.14, QED 0.79
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](OC(=O)Cn2nnnc2-c2ccccc2)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: KPGDPLSWNUGWBB-OUVAQKMOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 644.9, ALogP 7.85, HBA 8, HBD 0, PSA 96.2, QED 0.31
Compound (SMILES): C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F)c1ccccc1
InChIKey: UAZKWAAQWCZDTB-BGPYGQKOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 565.82, ALogP 2.59, HBA 10, HBD 5, PSA 189.15, QED 0.19
Compound (SMILES): C=CCSSCCC(=O)OCCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: WISOXVRWVHHVTF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human HepG2 cells assessed as cell growth inhibition measured after 72 hrs by Celltiter-Glo luminescent cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.53, ALogP 6.41, HBA 9, HBD 1, PSA 82.57, QED 0.1
Compound (SMILES): COc1cc(OCc2ccnc(Nc3cnoc3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: UHWDFDJNNVDHDN-IRXDYDNUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 468.54, ALogP 4.12, HBA 11, HBD 3, PSA 127.45, QED 0.35
Compound (SMILES): O=C(CCCCC(=O)NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1
InChIKey: MWAPRABGKDDJFP-RSAKQLFTSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 2917.17
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCCN1CCCCC1
InChIKey: WEHWZYPLPHDXQC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 664.71, ALogP 7.61, HBA 9, HBD 2, PSA 114.49, QED 0.14
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3ccccn3)cc2)cnn1-c1ccccc1
InChIKey: QHPTXYRWAYRPMZ-PMERELPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 593.73, ALogP 4.55, HBA 7, HBD 4, PSA 144.03, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)N(C)C2COc3ccc(Br)cc3C2)cc1Cl
InChIKey: CTADVKJMPRMNMK-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.71, ALogP 4.58, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)cc3[nH]c(C(=O)O)cc23)ccc1F
InChIKey: HJOITRSMVIBLIO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 357.34, ALogP 3.72, HBA 4, HBD 4, PSA 103.45, QED 0.56
Compound (SMILES): NC(=O)c1[nH]c2cc(Cl)ccc2c1-c1ccccc1
InChIKey: RBHLTVSIBZWVLH-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.72, ALogP 3.59, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): C#CCN1CCC(COC(=O)Nc2ccccc2)CC1
InChIKey: YZHGAPQDTIOBDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 272.35, ALogP 2.58, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C=CC(=O)N1CCC(CCn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: OPJCDYKIFRNCSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 77040 nM (pChEMBL 4.110000133514404)
Descriptors: MW 419.49, ALogP 3.22, HBA 7, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): CCCN(CCC)c1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12
InChIKey: JRSUJDROCJWEMD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 461.49, ALogP 4.89, HBA 4, HBD 3, PSA 90.12, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: CTZVCMKQQAGWBA-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 562.74, ALogP 6.19, HBA 8, HBD 4, PSA 121.03, QED 0.19
Compound (SMILES): Oc1cc2c(cc1C(Nc1ncccn1)c1ccc(F)cc1)OCO2
InChIKey: KSLFZSPCZHXEAP-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 12720 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.33, ALogP 3.25, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CC[C@H](c2ccnc3ccc(F)cc23)[C@H](O)C1
InChIKey: GZSMNWZYUMDTHO-YLJYHZDGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.86, ALogP 3.34, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)(C)C)c6)nc45)nc23)cn1
InChIKey: PVMHSBYXYMABFQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 492.55, ALogP 4.44, HBA 8, HBD 3, PSA 142.95, QED 0.33
Compound (SMILES): COc1cc(-c2cnc3c(-c4cccc(NC(=O)C5CCCC5)c4)snc3c2)ccc1N
InChIKey: AKLBURIWIWBOMG-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.56, ALogP 5.74, HBA 6, HBD 2, PSA 90.13, QED 0.38
Compound (SMILES): O=S(=O)(/C=C\c1ncccc1Cl)c1ccccc1Cl
InChIKey: IQHALPOQOOPKOK-CLFYSBASSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.86
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4C)cc23)c1F
InChIKey: APFAGOSVESOCDJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.58, ALogP 3.24, HBA 7, HBD 3, PSA 164.97, QED 0.28
Compound (SMILES): COc1ccccc1-c1cn(C(=O)NCCCCc2ccccc2)c(=O)o1
InChIKey: JIZLUPKLBZCXHY-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 366.42, ALogP 3.7, HBA 5, HBD 1, PSA 73.47, QED 0.65
Compound (SMILES): CN(Cc1ccccc1)Cc1nn(-c2ccccc2Cl)c2c1CCS(=O)(=O)O2
InChIKey: UZQLIPUTSWSTGN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 417.92, ALogP 3.42, HBA 6, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccco3)ccc21
InChIKey: QQPJMMPCZRFCFR-DTQAZKPQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate incubated for 15 mins by indophenol method
Measurement: IC50 = 24780 nM (pChEMBL 4.610000133514404)
Descriptors: MW 441.57, ALogP 7.85, HBA 4, HBD 0, PSA 52.21, QED 0.14
Compound (SMILES): CCN(CC)C(CNC(=O)c1cn(-c2ccc(C)cc2)nn1)c1ccsc1
InChIKey: JKUKICYRGCSNQB-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 383.52, ALogP 3.45, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NCC4CCNCC4)c(F)c3)nc12
InChIKey: IAPUNLAWHVALCP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.59, ALogP 4.98, HBA 7, HBD 3, PSA 88.17, QED 0.34
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCNCC3)cc2)nc2sccc12
InChIKey: SUANIKZCSRQMPW-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into wild type RT measured after 1 hr by ELISA
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.61, ALogP 5.79, HBA 8, HBD 2, PSA 86.1, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: CEEFLXCRKADRCQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 507.56, ALogP 4.17, HBA 7, HBD 3, PSA 122.16, QED 0.41
Compound (SMILES): C[C@@H]1CC([C@H](O)CC2CC(=O)N(CC(=O)N(C)C(C)(C)C)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: STSMOQRTQRZRCZ-VZEYSKEKSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of Legionella pneumophila Mip assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins by absorbance method
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 408.54, ALogP 2.01, HBA 5, HBD 1, PSA 94.99, QED 0.7
Compound (SMILES): Cc1nccc(N2CCCc3nc([C@@H](C)NC(=O)c4ccc(F)cc4)ccc32)n1
InChIKey: CVNUTLWMROKBOR-CQSZACIVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 391.45, ALogP 3.89, HBA 5, HBD 1, PSA 71.01, QED 0.73
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C([2H])([2H])[2H]
InChIKey: PLVOSTSJRBASBA-XGADJEBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 569.51, ALogP 5.84, HBA 3, HBD 0, PSA 54.45, QED 0.34
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@]3(O)C(F)(F)F
InChIKey: SKKRJIZEQTTZMZ-SGYUKASKSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Agonist activity at Go2-q-coupled human EBI2 expressed in COS7 cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 20 mins followed by [35S]GTPgammaS addition and measured after 1 hr by scintillation counting analysis
Measurement: EC50 = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 486.66, ALogP 6.41, HBA 3, HBD 3, PSA 60.69, QED 0.39
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)C1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CC1)C(N)=O
InChIKey: HUJLRANHIWNTSI-OEBVTXOESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 739.94, ALogP 2.41, HBA 10, HBD 5, PSA 219.63, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Oc4cccc(OC)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: SOTFDHLZWLAAGC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.49, ALogP 4, HBA 8, HBD 2, PSA 149.86, QED 0.27
Compound (SMILES): CC1(C)CN2C(CS/C(=N\[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC3)NC3CCCCC3)=CSC2=N1
InChIKey: AHZCFQUPPKYXGI-KLFIWJCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-NLX from mouse mu opioid receptor expressed in CHO cells measured after 1.5 hrs by competitive-binding assay
Measurement: Ki = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1118.52
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1c(OCCF)ccc2occc12
InChIKey: JMBNFFBZCFTGQK-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 249.28, ALogP 2.84, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCNCC4)cc3)nn12
InChIKey: GVWNHAMURMWVQG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 626.68 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.86, ALogP 2.16, HBA 5, HBD 2, PSA 75.66, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)c1.O=C(O)C(F)(F)F
InChIKey: JWRYAIAODAJRAK-UFTMZEDQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 615.8, ALogP 4.2, HBA 7, HBD 4, PSA 149.92, QED 0.19