lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2CC(c3cccc(-n4cnnn4)c3)=NN2C(C)=O)cc1OC
InChIKey: XAOGOUBKPQIHMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.42, ALogP 2.38, HBA 8, HBD 0, PSA 94.73, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(C3CCCC3)CC2)cc1
InChIKey: KIYHHLJJAXHOTQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 394.49, ALogP 2.09, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CCc3ccc(C)cc3)cc2)cc1
InChIKey: PDCZEYBQXBWOOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 551.71, ALogP 6.54, HBA 5, HBD 1, PSA 81.06, QED 0.23
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: ZSHWOZAWKHAWKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 657.91, ALogP 6.21, HBA 8, HBD 0, PSA 78.22, QED 0.17
Compound (SMILES): Cc1[nH]c2c(c1C(=O)N(C)Cc1cccc(-c3ccc(C(F)(F)F)cc3)c1)C(=O)CC(C)(C)C2
InChIKey: LKBNJIFCVDFAFI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 468.52, ALogP 6.44, HBA 2, HBD 1, PSA 53.17, QED 0.48
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(OC)ccc4n3)o2)cc1
InChIKey: RDZXVUBKWQDIHN-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 53520 nM (pChEMBL 4.269999980926514)
Descriptors: MW 401.46, ALogP 6.21, HBA 4, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): CCCCc1nc2c(NC(=O)CCC)nc3ccccc3c2s1
InChIKey: BCOHTAAOUORPQF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 327.45, ALogP 4.93, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)nn2)c2ncccc12
InChIKey: CQPPBWAHLQLUQV-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.47, ALogP 2.93, HBA 7, HBD 2, PSA 131.37, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4ncn(-c5c(F)cccc5Cl)c(=O)c4cn3)cc2)CC1
InChIKey: UHOYAGZHNTUSQG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 464.93, ALogP 4.07, HBA 7, HBD 1, PSA 66.29, QED 0.49
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: NTFKMMZGMLEXET-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 549.5, ALogP 3.24, HBA 9, HBD 1, PSA 100.27, QED 0.47
Compound (SMILES): Br.Oc1ccc(/C=N/n2c(C3CC3)cs/c2=N\c2ccccc2)c(O)c1O
InChIKey: LPBMVSPSUCLMLH-WINKVWEOSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 367.43, ALogP 3.66, HBA 7, HBD 3, PSA 90.34, QED 0.49
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIKey: UFRJUCNOPPEHIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 32910 nM (pChEMBL 4.480000019073486)
Descriptors: MW 513, ALogP 6.1, HBA 6, HBD 1, PSA 90.02, QED 0.24
Compound (SMILES): c1cc(-c2ccc(CNCCCNC3CCCCC3)cc2)ccc1CNCCCNC1CCCCC1
InChIKey: PQFXBEBLUJRZQA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 490.78, ALogP 6.16, HBA 4, HBD 4, PSA 48.12, QED 0.23
Compound (SMILES): CC(=O)NC(C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)c1ccccn1
InChIKey: CECWICUWYPXULP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 494.38, ALogP 4.73, HBA 5, HBD 2, PSA 88.91, QED 0.39
Compound (SMILES): O=C(/N=c1\scc(-c2ccc(C(F)(F)F)cc2)n1-c1ccccc1)c1cccs1
InChIKey: APUIWZKNZHKCFJ-QQTULTPQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.48, ALogP 6.03, HBA 4, HBD 0, PSA 34.36, QED 0.39
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: UPACSVRRIRUWJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 394.86, ALogP 4.53, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CCC(=O)CNC(=O)Nc1nc2ccc(-c3oc4c(OC)c(O)c(O)c(OC)c4c(=O)c3O)cc2s1
InChIKey: MRGBLPQQHOOJIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.5, ALogP 3.3, HBA 11, HBD 5, PSA 180.45, QED 0.23
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc(Br)cc1F
InChIKey: WCXKTMBKDOTZSN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha assessed as dissociation constant measured for 300 secs by SPR analysis
Measurement: Kd = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.29, ALogP 3.79, HBA 4, HBD 2, PSA 83.96, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)cc1)N1CCC(O)CC1
InChIKey: ZZNMQSXIEANWNC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 448.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): O=C(O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CCOCC4)cc3)s2)cc1
InChIKey: BADFQILDNJCDLS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 630.65, ALogP 5.62, HBA 9, HBD 2, PSA 141.12, QED 0.23
Compound (SMILES): COc1c(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: LNOHXHDWGCMVCO-XDNQMCPQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) by fluorescence based microplate reader analysis
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 460.39, ALogP 0.45, HBA 10, HBD 5, PSA 176.12, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1
InChIKey: QZAFKCISRNOJGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)CCCN3C(=O)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KWRQTKAOLXKOHO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.66, ALogP 5.07, HBA 6, HBD 0, PSA 104.97, QED 0.33
Compound (SMILES): COc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC)c3c2C=C[C@@](C)(CCC2=C(C)CCCC2(C)C)O3)c2c1O[C@](C)(CCC1=C(C)CCCC1(C)C)C=C2
InChIKey: ZABFGDYTNLMKSZ-CRKOEVGVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of C-terminal his tagged human PD-1/human Fc tagged PDL-1 interaction expressed in HEK293 cells incubated for 2 hrs AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 767.02, ALogP 12.16, HBA 8, HBD 0, PSA 89.52, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(CO)c(C(=O)O)c3ccccc32)cc1
InChIKey: ZCQLIUTYPMTSHL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 345.38, ALogP 2.38, HBA 5, HBD 2, PSA 96.6, QED 0.76
Compound (SMILES): COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1
InChIKey: CPLFCKMJIWXSGH-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.58, ALogP 3.06, HBA 8, HBD 4, PSA 153.19, QED 0.22
Compound (SMILES): Cc1cn(-c2ccccc2F)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: OBHFQERJBPUJPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc21
InChIKey: WZTHHXBUGHRRQX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 461.88, ALogP 4.24, HBA 6, HBD 1, PSA 122.76, QED 0.45
Compound (SMILES): COc1cccc(/C=C/C(=O)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: YQXARSVRDPJIEQ-RCJYHZQCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 51650 nM (pChEMBL 4.289999961853027)
Descriptors: MW 518.56, ALogP 4.43, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): Cc1cccc2c1N(Cc1ccccc1)C(C)(C)CN2C(N)=O
InChIKey: OOCUDZBLXFBFLB-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.41, ALogP 3.68, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3C3CCN(C(=O)C#CCO)CC3)c(C)c2c1
InChIKey: NHVMUJXRECISKA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 460.49, ALogP 1.89, HBA 8, HBD 3, PSA 143.27, QED 0.39
Compound (SMILES): CN(C)CCCn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: FUUTWVPGTNSWMN-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 321.25, ALogP 5.05, HBA 2, HBD 0, PSA 8.17, QED 0.65
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(C(F)(F)F)cc1Br
InChIKey: JIWJPSHOVOUUNE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 495.29, ALogP 6.38, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): C/C(=N\OCc1cc(C)cc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIKey: OBBROGAUTOGILS-KVAAJVFYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 599.9, ALogP 8.71, HBA 6, HBD 1, PSA 94.15, QED 0.14
Compound (SMILES): Cc1ccc(C2=NO[C@@H](c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: UHRRCXOGGDGASN-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine as substrate by amplex red assay
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 306.19, ALogP 5.17, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: COMKBMNVBVCEFX-LGJNPRDNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 531.02, ALogP 2.93, HBA 8, HBD 3, PSA 162.53, QED 0.25
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc2cc([N+](=O)[O-])ccc2n1Cc1ccc(-c2ccccc2)cc1
InChIKey: FMXPLCOPRJODRZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.48, ALogP 5.46, HBA 6, HBD 0, PSA 98.34, QED 0.19
Compound (SMILES): CC(=O)N1C2C=C(CN3[C@@H]4CC[C@H]3C[C@H](NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)C4)CC1CCC2
InChIKey: IENZWNOPOBXYDA-FSMQOODQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 assessed as reduction in CXCL11 induced calcium flux by [35S]GTPgammaS binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 508.56, ALogP 5.06, HBA 3, HBD 2, PSA 64.68, QED 0.44
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3F)cc2)nc2cnccc12)C(N)=O
InChIKey: UAFHHPALEOOBTA-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 425.47, ALogP 4.65, HBA 5, HBD 2, PSA 104.69, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: MSQGPWMOQMTFAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.5, ALogP 5.22, HBA 6, HBD 3, PSA 72.11, QED 0.37
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)ncc3c2)CC1
InChIKey: RPBSUTHPHZRROA-WKILWMFISA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 354.45, ALogP 2.96, HBA 5, HBD 2, PSA 88, QED 0.88
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)o1
InChIKey: SMDQEBSSFGVHES-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 392.43, ALogP 1.66, HBA 5, HBD 2, PSA 116.92, QED 0.77
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NC2(Cc3ccccc3C2)C(=O)N1
InChIKey: YFKXNEKIMXIPLT-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 564.64, ALogP -0.94, HBA 7, HBD 7, PSA 205.74, QED 0.24
Compound (SMILES): CC(=O)/C(=N/Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: VEJGNTVCOXIVPP-ZROIWOOFSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of C-terminal 6His-tagged recombinant Staphylococcus aureus SrtA with 1 to 59 residues truncated from N-terminus expressed in Escherichia coli BL21 (DE3) using dabcyl-QALPETGEE-edans as substrate preincubated for 1 hr followed by substrate addition and measured for 1 hr by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.09, ALogP 2.43, HBA 4, HBD 2, PSA 78.76, QED 0.5
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD9 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): COC1(Cc2ccccc2)CCN(C(=O)c2cc(C)ccc2-c2ccncc2)CC1
InChIKey: PSKMZKNBDNRDMY-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 400.52, ALogP 4.92, HBA 3, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(Br)cc3Cl)C[C@@H]21
InChIKey: AKYGJRDGGYTORB-ZUHDPNGNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 540.84, ALogP 2.17, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): COc1cc(N(C)C)ccc1/C=C1\C(=O)N(c2ccccc2)C(=S)N1C
InChIKey: CWJPOARFKDXYGC-SFQUDFHCSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.47, ALogP 3.37, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]nc(C)c3c2)n1
InChIKey: NSSWGLSNHBMYPW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 412.47, ALogP 5.38, HBA 4, HBD 3, PSA 82.28, QED 0.36
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H]1CC[C@H](CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O
InChIKey: QWWSJCHBFVTYQL-KEXWGLBZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 12.78 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1042.15
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2cccc(Cl)c2)OC[C@H]1O.[Cl-]
InChIKey: LLMPEMQHRPKWLO-IZZWIDMSSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.89, ALogP -0.81, HBA 7, HBD 5, PSA 119.61, QED 0.4
Compound (SMILES): COc1cccc(Cl)c1NCc1cc(=O)n2nc(-c3ccccc3)nc2[nH]1
InChIKey: PEPOAHRJJMETTF-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli assessed as degree of fluorescent shift by temperature-dependent fluorescence thermal shift assay
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 381.82, ALogP 3.36, HBA 6, HBD 2, PSA 84.31, QED 0.55
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C(F)F)[C@@H]1CC[C@@H]2O
InChIKey: PSIWFNCBCJFFKG-JLZSVDHQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 419.76 nM (pChEMBL 6.380000114440918)
Descriptors: MW 324.41, ALogP 4.12, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): N#Cc1ccc(NC(=O)N[C@@H]2C(=O)NC[C@H]2c2cc3c(cc2F)OCC3)cc1
InChIKey: UAMKNTZWWLQAOJ-YJBOKZPZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium flux incubated for 45 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 380.38, ALogP 2.04, HBA 4, HBD 3, PSA 103.25, QED 0.76
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1
InChIKey: HLMMTQCQDCOGLJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 438.55, ALogP 5.02, HBA 4, HBD 1, PSA 79.62, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(Oc3ccccc3C(C)(C)C)c(NC(=O)Nc3ccccc3F)c2)cc1C(=O)O
InChIKey: XAJOXNWLUKPUDW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 528.58, ALogP 7.93, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): Cc1ccccc1-c1c(C)c(O)c(O)c(C=O)c1COCc1ccccc1
InChIKey: UEOHMJIGAMSHEA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.43, ALogP 4.91, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1OC
InChIKey: ZMTTVTGSKOFZGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.4, ALogP 4.38, HBA 7, HBD 1, PSA 87.56, QED 0.52
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O/N=C(\C)c3ccccc3)cc2)cc1
InChIKey: QVGGQXGJDRAVFD-UNFCQQSFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 371.44, ALogP 5.39, HBA 4, HBD 0, PSA 47.89, QED 0.24
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3ccccc3F)c2c1
InChIKey: YCFDKVZYCYUMJG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.39, ALogP 4.55, HBA 4, HBD 2, PSA 70.92, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(-c2nn(C3CCN(CCNC(=O)[C@H](C)CCC45CC6CC(CC(C6)C4)C5)CC3)c3ncnc(N)c23)ccc1OCc1ccccc1
InChIKey: UZJITHYLLPELBX-IUXSFFHASA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of HER3 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 730.96, ALogP 7.16, HBA 9, HBD 3, PSA 140.29, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: PCKPGLPAZRSTNN-DVWORILBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1530.75
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc12
InChIKey: UOLMOXTZYVGLLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 488.98, ALogP 4.49, HBA 7, HBD 2, PSA 94.48, QED 0.44
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccn7nccc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: GAXRSLAUXVLRCM-USGALAMMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.01, ALogP 3.44, HBA 9, HBD 2, PSA 113.91, QED 0.4
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4cccc(OC)c4)cs3)cs2)cc(OC)c1
InChIKey: WYFQLTFGHOLASO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 425.54, ALogP 5.7, HBA 8, HBD 1, PSA 65.5, QED 0.41
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[K+]
InChIKey: IDWMAVLCSLPMJJ-YIKLTSIESA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR (unknown origin) by FRET assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 527.77, ALogP 4.03, HBA 5, HBD 4, PSA 123.93, QED 0.35
Compound (SMILES): OC(c1ccc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)s1)C(F)(F)F
InChIKey: HWUYMIVVOCAEDL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.48, ALogP 4.08, HBA 7, HBD 1, PSA 65.63, QED 0.65
Compound (SMILES): CC(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DJXDSLNVWJGLIS-IAVJCBSLSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Inhibition of APC (303 to 739 residues) (unknown origin) preincubated for 60 mins followed by substrate addition and measured after 60 mins using Ac-GGGGEQLAINELISDGK-FITC as substrate by fluorescence polarization assay
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 673.68, ALogP -3.83, HBA 10, HBD 10, PSA 315.6, QED 0.06
Compound (SMILES): CSc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: NMFILWCOJGTBKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 224.72, ALogP 3.45, HBA 2, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: ROJYDYHGBJZLCS-MEQWQQMJSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin)
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 377.41, ALogP -1.76, HBA 10, HBD 4, PSA 151.65, QED 0.49
Compound (SMILES): Nc1nc2c(nc(-c3ccc(Br)cc3)n2-c2ccccc2)c(=O)[nH]1
InChIKey: AMCLNWXXISCVFD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 54450 nM (pChEMBL 4.260000228881836)
Descriptors: MW 382.22, ALogP 3.12, HBA 5, HBD 2, PSA 89.59, QED 0.56
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCCc1ccc2c(c1)OCO2
InChIKey: YBWJGSABCCVGGV-HRQSHJORSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE using p-nitrophenyl glycopyranoside as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 411.5, ALogP 0.29, HBA 8, HBD 4, PSA 111.85, QED 0.38
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(NCC(F)(F)F)ccc3c2)CC1
InChIKey: WOULUCUQPGBWEN-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.44, ALogP 3.66, HBA 5, HBD 3, PSA 87.14, QED 0.7
Compound (SMILES): O=C1NC2(CCN(S(=O)(=O)c3cccs3)CC2)N=C1c1ccc(Br)cc1
InChIKey: PKTKWUSSPPWFQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 454.37, ALogP 2.61, HBA 5, HBD 1, PSA 78.84, QED 0.77
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIKey: SJGWMESYKYEFFL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of Thymidine phosphorylase (unknown origin) incubated for 14 days by CAM assay
Measurement: IC50 = 43860 nM (pChEMBL 4.360000133514404)
Descriptors: MW 280.27, ALogP 1.56, HBA 6, HBD 2, PSA 122.01, QED 0.48
Compound (SMILES): c1ccc(CN2CCN(CCN3c4ccccc4Sc4ccccc43)CC2)cc1
InChIKey: FDKWHSBJESCTKR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.58, ALogP 5.11, HBA 4, HBD 0, PSA 9.72, QED 0.59
Compound (SMILES): CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: XCVPQQKZRNPVKM-QAXSQSOOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4ccccc4)cc23)c1)N1CCOCC1
InChIKey: ARHLREKKUBRTCW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 413.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1cccc(CC(=O)OCCCCN(C)C)c1
InChIKey: ARIXSQXEVRBVDG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441.62, ALogP 3.99, HBA 7, HBD 2, PSA 93.37, QED 0.34
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: XQOQNZBJPFWFOC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 399.37, ALogP 4.48, HBA 4, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): O=C(Nc1cnccc1N1CCOCC1)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: KZAWBYUYDLDFQY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 400.44, ALogP 2.88, HBA 7, HBD 1, PSA 84.65, QED 0.57
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1
InChIKey: YXPBTYXRHYDNJE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 438.45, ALogP 2.35, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1
InChIKey: ITGWQDKBZORLFI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 488.97, ALogP 5.19, HBA 4, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O)C1CCCCC1
InChIKey: DSRIHZWECPNXKK-JRADREEXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1002.24
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(CCc4ccccc4)c3)CC1=O)C2=O
InChIKey: OWZLWLCCVAZXNM-UIJXAYEMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 782.81, ALogP 6.11, HBA 5, HBD 3, PSA 110.85, QED 0.21
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2Cc1ccc(F)cc1
InChIKey: SVEGIYPSJMZQHS-PUCZYUMASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 325.43, ALogP 4.26, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: RCOSLDFGEVGMJF-VZYDHVRKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human isolated trachea assessed as change in histamine-induced contraction
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: XREVRIUOQHGDKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.38, ALogP 1.99, HBA 6, HBD 1, PSA 81.29, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc3nc(C)n([C@@H]4CCc5ccc(F)cc54)c3c2)[nH]n1
InChIKey: UVLUWTAFWTTZGT-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Lanthascreen kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.42, ALogP 4.79, HBA 4, HBD 2, PSA 58.53, QED 0.55
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]nnc3c2)n1
InChIKey: KDJAFHMKZIFOPA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 by Kinase Glo luminescence assay
Measurement: IC50 = 190.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.43, ALogP 4.47, HBA 5, HBD 3, PSA 95.17, QED 0.41
Compound (SMILES): CC(C)(O)[C@]12C[C@@](NC(=O)c3cnc4cc(C5CC5)ncc4c3)(C1)C2
InChIKey: JGRUDJZIPYRCSH-MXVIHJGJSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 337.42, ALogP 2.93, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCN(CCOC)CC1
InChIKey: PDZQKBRQBIPYRX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 645.8, ALogP 2.75, HBA 11, HBD 1, PSA 128.28, QED 0.18
Compound (SMILES): O=C(O)c1cccc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: FIKXQSYPFLBHKR-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.48, ALogP 4.74, HBA 3, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): CCn1nnc(-c2sc(-c3cccc(N)c3)nc2O)n1
InChIKey: VOWGDCDZCKZGEO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 288.34, ALogP 1.77, HBA 8, HBD 2, PSA 102.74, QED 0.71
Compound (SMILES): CC(C)[C@@H]1C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]2C1(C)C
InChIKey: SZAZJYRGRRKCKF-MSWCCJPISA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.61, ALogP 5.3, HBA 8, HBD 1, PSA 122.65, QED 0.45
Compound (SMILES): O=S1(=O)C[C@H](NCCC(F)(F)F)[C@@H](S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: ZLANRGGVVXRBMA-RYUDHWBXSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.29, ALogP 2.47, HBA 5, HBD 1, PSA 80.31, QED 0.76
Compound (SMILES): C[C@@H]1[C@@H]2CCN(Cc3ccccc3)[C@@H]1Cc1ccccc12
InChIKey: MOUPZSHFYULSRO-MOXGXCLJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins in presence of haloperidol
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 277.41, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C1/C(=N/Nc2nccs2)C(c2ccccc2)=NN1C1=NC(c2ccccc2)CS1
InChIKey: ATUISHMNSVOAKG-HKOYGPOVSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length GST-tagged BAX expressed in Escherichia coli BL21 (DE3) measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.53, ALogP 4, HBA 8, HBD 1, PSA 82.31, QED 0.63
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OHCCHLPBPPBDAO-QDSLRZTOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 550.72, ALogP 4.71, HBA 6, HBD 2, PSA 66.07, QED 0.52
Compound (SMILES): NCCNCc1cncn1-c1ccc(-c2nc(CCc3ccc4ccccc4c3)cs2)c(OCCN2CNCC2=O)c1
InChIKey: SFCWTCGUPAAJSE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL21 (DE3) using TS2 and NADPH as substrate by incubated for 10 mins followed by substrate addition by DTNB-reagent based spectrophotometric method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 581.75, ALogP 3.75, HBA 9, HBD 3, PSA 110.33, QED 0.18
Compound (SMILES): CC1(c2ccc(C34CCN(C(=O)[C@H]5C[C@]6(COC(=O)N6)C5)CC3C4)cc2)CC1
InChIKey: SPLKUAIQKOLIFW-QGHRMTQGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGL activity in human HeLa cells assessed as reduction in cleaved [1,3-3H glycerol] level using [glycerol-1,3-3H]-oleoyl glycerol as substrate incubated for 1 hr
Measurement: IC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 380.49, ALogP 3.12, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=C(c1nc2ccccc2nc1O)N1CCCC1C(O)c1cccc(Cl)c1
InChIKey: FORQANAYPSMAGB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to FABP4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.83, ALogP 3.33, HBA 5, HBD 2, PSA 86.55, QED 0.72
Compound (SMILES): N#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccccc1F
InChIKey: HSWPZGSRAROVEF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 378.43, ALogP 3.72, HBA 5, HBD 2, PSA 77.81, QED 0.73