lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccn2c3c(nc2c1)-c1ccccc1NC31CCCCC1
InChIKey: IBEGAYDBFPRYLR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 16380 nM (pChEMBL 4.789999961853027)
Descriptors: MW 303.41, ALogP 4.89, HBA 3, HBD 1, PSA 29.33, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCC4CCN(C(=O)C(F)(F)F)CC4)ccc3c2)c1
InChIKey: PCBIWSUTBRKLHK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 10.22 nM (pChEMBL 7.989999771118164)
Descriptors: MW 516.52, ALogP 4.84, HBA 5, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)NCC(F)(F)F)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XOEJQDKXKGKJLB-BHTVXMEHSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of Histidine-tagged human recombinant PRMT1
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1260.26
Compound (SMILES): CC(C)CNC(=O)Nc1ccc2c(c1)NCC(c1ccc3c(c1)OCO3)C2
InChIKey: DLLADWUABJZTNT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 11.51 nM (pChEMBL 7.940000057220459)
Descriptors: MW 367.45, ALogP 3.94, HBA 4, HBD 3, PSA 71.62, QED 0.77
Compound (SMILES): N=C(N)NCCCCCN(CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DDMCCWMSVOANNB-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal His-tagged human PRMT1 (22 to 361 residues)
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 450.55, ALogP -1.67, HBA 11, HBD 7, PSA 210.47, QED 0.11
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)/C(=N/O)C[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PMVQDLLRJCYAHL-LBKZETKESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-[FAM]AACGTCAGGGTCTTCC[BHQ1]-3' as substrate measured every 55 sec by fluorescence based analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 577.85, ALogP 8.38, HBA 5, HBD 2, PSA 79.12, QED 0.21
Compound (SMILES): CN(C)c1nc(Cl)nc(NC2=NN(c3ccc(C(F)(F)F)cc3)C(c3ccc(C(F)(F)F)cc3)C2)n1
InChIKey: PNWPHKDNLYGSIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA
Measurement: IC50 = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 529.88, ALogP 6.01, HBA 7, HBD 1, PSA 69.54, QED 0.42
Compound (SMILES): N=C(NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(N)=O)NCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QCWICYDMFMNLMB-IWBSYGCYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using [3H]methylated biotin-labeled peptide as substrate by scintillation proximity assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 893.96, ALogP -7.93, HBA 19, HBD 16, PSA 457.18, QED 0.02
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCCN(C)C)c3)oc12
InChIKey: CESAHSNLBSIVNQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 5.12, HBA 4, HBD 1, PSA 41.3, QED 0.45
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(OCc4ccccc4)cc3)cc2c1=O
InChIKey: VKGFEYFUXMKAAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence of LEDGF/p75 by HTRF assay
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 509.53, ALogP 6.05, HBA 5, HBD 1, PSA 77.76, QED 0.26
Compound (SMILES): N=C(N)NCCCCN(CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BKVNLNYAEXQZIR-LSCFUAHRSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal His-tagged human PRMT1 (22 to 361 residues)
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 436.52, ALogP -2.06, HBA 11, HBD 7, PSA 210.47, QED 0.12
Compound (SMILES): FC(F)(F)c1cc(NCc2ncc(-c3ccc(Oc4ccccc4)cc3)s2)ccn1
InChIKey: UUNHVELVSYOGDC-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 427.45, ALogP 6.63, HBA 5, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): N#Cc1cc(NCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)ccn1
InChIKey: JXTNBITXSVGRRD-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.46, ALogP 5.48, HBA 6, HBD 1, PSA 70.83, QED 0.48
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCC4CCNCC4)ccc3c2)c1
InChIKey: UEHGTYUXXNEKJT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 420.51, ALogP 4.04, HBA 5, HBD 3, PSA 84.51, QED 0.56
Compound (SMILES): CN(C)c1cc2c(cc1C(=O)/C=C(\O)C(=O)O)c(=O)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: SXWLVDUWJMCAIJ-GIUJBALDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence of LEDGF/p75 by HTRF assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 524.46, ALogP 2.67, HBA 9, HBD 4, PSA 174.44, QED 0.19
Compound (SMILES): O=S(=O)(O)O[C@@H]1[C@@H](OP(O)(O)=S)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OP(O)(O)=S
InChIKey: AOTOFXDNEHMWSQ-JMVOWJSSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Binding affinity to His6 tagged Clostridioides difficile Toxin B truncated cysteine protease domain (543 to 799 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC method
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 692.51, ALogP -4.06, HBA 16, HBD 8, PSA 353.78, QED 0.07
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(F)cc3F)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: KWFSLWODNVXETP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 597.67, ALogP 6.96, HBA 8, HBD 1, PSA 100.37, QED 0.21
Compound (SMILES): CCC(=O)N1CCC(CCNC(=O)Nc2ccc3cc(-c4cc(OC)cc(OC)c4)cnc3c2)CC1
InChIKey: UAEDSXAZCUWEIH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 490.6, ALogP 5.08, HBA 5, HBD 2, PSA 92.79, QED 0.46
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(CC(F)(F)F)c4=O)CC[C@@H]32)C1
InChIKey: UEZIOGWCEPPMQK-HZAFORRWSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 483.58, ALogP 4.2, HBA 6, HBD 1, PSA 77.12, QED 0.7
Compound (SMILES): CSc1nnc(-c2cccnc2CCCO)o1
InChIKey: OMEICXHXVMDPEE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 251.31, ALogP 1.78, HBA 6, HBD 1, PSA 72.04, QED 0.82
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O[C@H]2CC[C@H](N)C2)cc1
InChIKey: RCIGCKKIWRZXFW-PXNSSMCTSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 370.88, ALogP 4.32, HBA 3, HBD 1, PSA 55.56, QED 0.77
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCC#Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: KZMAGTIKFQQGSK-XMMPIXPASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 697.71, ALogP 8.21, HBA 9, HBD 2, PSA 134.61, QED 0.05
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc2nc(-c3ccc4c(c3)OCO4)[nH]c2c1
InChIKey: MGNOLZIRANVCEH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 53.85 nM (pChEMBL 7.269999980926514)
Descriptors: MW 394.43, ALogP 3.51, HBA 5, HBD 3, PSA 97.5, QED 0.63
Compound (SMILES): O=C1C(Oc2ccc(C3CC3)cc2)=CCN1[C@H]1CC[C@H](OCCN2CCCC2)CC1
InChIKey: UNPBJGFBQNBVOL-HZCBDIJESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 410.56, ALogP 4.09, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)/C(=N/O)[C@H]6O[C@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SFTJGKHTEUANDG-GDOHMNQFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-[FAM]AACGTCAGGGTCTTCC[BHQ1]-3' as substrate measured every 55 sec by fluorescence based analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 575.83, ALogP 8.4, HBA 5, HBD 1, PSA 71.42, QED 0.17
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4cc(OC)cc(OC)c4)cnc3c2)CC1
InChIKey: SVLTYNVLGYJOTQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 476.58, ALogP 4.69, HBA 5, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UUKLMOXPSYQXOU-CJTTUOQBSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by NMR spectroscopy
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 1969.43
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@H](C)c1ccc(C(F)(F)F)c(C#N)c1
InChIKey: XUNQZBSJKCTTNE-FQELHTAISA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.47, ALogP 5.12, HBA 4, HBD 1, PSA 79.35, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1
InChIKey: XCXHHVNTEDLXFE-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 531.01, ALogP 4.83, HBA 4, HBD 3, PSA 107.61, QED 0.42
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccsc1
InChIKey: ULSSGZFMEWVLBB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 274.37, ALogP 3.51, HBA 5, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCOC(=O)c1c(Cl)c2c(n1Cc1cccc(C)c1)-c1nc(NS(=O)(=O)c3ccccc3)ncc1CC2
InChIKey: RFQOTTDSGQXHLW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing halide-sensitive yellow fluorescent protein assessed as increase in iodide influx preincubated with compound for 24 hrs followed by compound washout and measured after 30 mins of stimulation with forskolin/genistein by fluorescence microplate reader
Measurement: EC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 537.04, ALogP 5.03, HBA 7, HBD 1, PSA 103.18, QED 0.33
Compound (SMILES): N#Cc1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: JJLADOUMOXFOAA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR alpha transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.25, ALogP 3.87, HBA 2, HBD 1, PSA 61.09, QED 0.94
Compound (SMILES): C=CC(=O)N(Cc1ccc(OC)cc1)c1ccc(Cl)cc1
InChIKey: BDOKWZDINASMAH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.77, ALogP 4.07, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)Nc1ccc2cc(-c3ccc4c(c3)OCO4)cnc2c1
InChIKey: BOQMGFOSKXTZGR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 481.43, ALogP 5.85, HBA 5, HBD 2, PSA 81.71, QED 0.37
Compound (SMILES): Cc1nc(CN(C)c2cccc3cccnc23)cc(N2CCN(C)CC2)n1
InChIKey: LBCVTARDQMLTQA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 362.48, ALogP 2.72, HBA 6, HBD 0, PSA 48.39, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3C(F)(F)F)C2=O)cc1
InChIKey: PTXKKTQYXYQCLC-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 581.02, ALogP 5.71, HBA 4, HBD 3, PSA 107.61, QED 0.35
Compound (SMILES): C=Cc1nc(C)cn1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIKey: XVMDXYYSTFZQTH-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) using ST3-Sox peptide as substrate measured for 120 mins in presence of ATP by Synergy H4 plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.48, ALogP 4.13, HBA 6, HBD 2, PSA 71.84, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3cc(Cl)nc(Cl)c3)s2)cc1
InChIKey: DLJREAKDBQCNDV-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 394.33, ALogP 5.91, HBA 5, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): N=C(NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1Br
InChIKey: GVPOYWKFNZUSLZ-NVQRDWNXSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by fluorescence based analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 537.44, ALogP 1.55, HBA 10, HBD 6, PSA 167.22, QED 0.14
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)C2C(O)CCN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCCCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)c1
InChIKey: SOHKYLNCPBLXTM-AZYPPQBWSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1132.42
Compound (SMILES): COc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: NQVWICDFLXZTDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Nano Luc-fused PIM3 (unknown origin) expressed in HEK293 cells using NanoGlo as substrate by NanoBRET In-cell target engagement assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 346.35, ALogP 3.19, HBA 6, HBD 1, PSA 90.13, QED 0.61
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)NCCCC[C@H](N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ABRJVGKVOBGTAS-NZDGWCKESA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of 6His-tagged human recombinant PRMT1 using Histone H4 as substrate
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1307.39
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1cc(F)c(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1F
InChIKey: NJLBKQMJVPCVDG-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 549, ALogP 4.97, HBA 4, HBD 3, PSA 107.61, QED 0.4
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2ccc(C(=O)NN)cc2)c1
InChIKey: JUDFDZCQNLICNK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1 to 482 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 1.49, HBA 6, HBD 2, PSA 103.42, QED 0.42
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc2c1=O
InChIKey: KJLHZHOHMZIJLR-MSXFZWOLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence of LEDGF/p75 by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 515.45, ALogP 3.83, HBA 7, HBD 3, PSA 150.97, QED 0.18
Compound (SMILES): N=C(N)NCC/C=C1\NC(=O)N(/C=C/c2ccccc2)C1=O
InChIKey: HGBRJJUEXPFMAJ-UNXPELAGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 299.33, ALogP 0.97, HBA 3, HBD 4, PSA 111.31, QED 0.21
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: YJSRNTDUGXDIBX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.79, ALogP 4.1, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3nccn3C)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: NTEXSBNJVIHMCQ-BQYQJAHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.47, ALogP 5.29, HBA 6, HBD 0, PSA 48.53, QED 0.43
Compound (SMILES): CCN(C)CCc1cccc2cccc(O)c12
InChIKey: JVSJXWIIUMKNFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx incubated for 50 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 229.32, ALogP 3.04, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: YIVRGGDHELCRKR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 336.34, ALogP 4.47, HBA 4, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CSc1ccc(Cl)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)(F)F)c1C#N
InChIKey: YZEXSAXJTBDPCU-TXEJJXNPSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His tagged human KHK-C incubated for 60 mins in presence of ATP by ADP-GloTM kinase assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 453.92, ALogP 4.75, HBA 6, HBD 2, PSA 63.98, QED 0.65
Compound (SMILES): CC[C@@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O.NC1CCCCC1
InChIKey: FUIMERQBVNAEDI-FSRHSHDFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARgamma LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 405.54
Compound (SMILES): CC(C)C(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: VYALNXIWBYSZNJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARgamma LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 320.39, ALogP 4.99, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2cc(Cl)ccc2O)cc1
InChIKey: QXKKHHVEYVFRGJ-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 531.1, ALogP 6.12, HBA 4, HBD 4, PSA 80.39, QED 0.1
Compound (SMILES): c1ccc(-c2n/c(=N/CCN3CCOCC3)sn2-c2ccccc2)cc1
InChIKey: DUDNZBPCJBAIFT-MRCUWXFGSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.49, ALogP 2.83, HBA 6, HBD 0, PSA 42.65, QED 0.7
Compound (SMILES): COc1ccc(NC(C)C)cc1Nc1cncc(-c2ccc(C(=O)O)cc2)n1
InChIKey: AVPJUFLLTXXDII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Nano Luc-fused PIM3 (unknown origin) expressed in HEK293 cells using NanoGlo as substrate by NanoBRET In-cell target engagement assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.43, ALogP 4.41, HBA 6, HBD 3, PSA 96.37, QED 0.56
Compound (SMILES): Nc1cc(-c2n[nH]c3c2CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC3)ccc1F
InChIKey: UENUNCYKJHUKHJ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 474.87, ALogP 4.22, HBA 4, HBD 2, PSA 92.08, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)c1
InChIKey: CXYMQQCFMVHFIJ-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 546.57, ALogP 5.06, HBA 4, HBD 3, PSA 107.61, QED 0.4
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: HDMPXTPQWDZYGR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 432.56, ALogP 4.91, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): Cc1ccccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1C
InChIKey: HMVJQXSIAHMWRY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.86, HBA 4, HBD 2, PSA 58.29, QED 0.47
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NNCCC)cc3)c2)CC1
InChIKey: DBADGOOZZBNCRM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged full length human recombinant HDAC6 (1 to 1215 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.69, ALogP 2.54, HBA 8, HBD 2, PSA 95.91, QED 0.21
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(COCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4C(=O)C(C(C)(C)[C@H](CC#N)OC(=O)Cl)CC[C@]43C)[C@@H]12
InChIKey: VNDCMXKJCVHLET-AZHQVCPLSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-[FAM]AACGTCAGGGTCTTCC[BHQ1]-3' as substrate measured every 55 sec by fluorescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 610.28, ALogP 9.37, HBA 5, HBD 0, PSA 76.39, QED 0.26
Compound (SMILES): COc1cnc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)c(F)c1
InChIKey: QMJKNZWLOAKXRU-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 527.58, ALogP 3.58, HBA 6, HBD 3, PSA 129.73, QED 0.43
Compound (SMILES): CCC(=O)NCCCCNC(=O)Nc1ccc2cc(-c3cc(OC)cc(OC)c3)cnc2c1
InChIKey: DOWHGPDEHCMVQR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.54, ALogP 4.35, HBA 5, HBD 3, PSA 101.58, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: HROTUWMETOIFGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 606.68, ALogP 6.59, HBA 10, HBD 1, PSA 143.51, QED 0.12
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)/C(=N/O)C[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GTMBFNHVNLQMOR-MEULQTNOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-[FAM]AACGTCAGGGTCTTCC[BHQ1]-3' as substrate measured every 55 sec by fluorescence based analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 473.74, ALogP 6.52, HBA 4, HBD 3, PSA 73.05, QED 0.32
Compound (SMILES): CC1(C)CN2C=C(CS/C(=N/C3CCCCC3)NC3CCCCC3)SC2=N1
InChIKey: UTRSGVIDTHWYNG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.67, ALogP 5.37, HBA 5, HBD 1, PSA 39.99, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCc2cccc(-c3cncnc3)c2)[C@@H](O)[C@H]1O
InChIKey: FCFWTYCVBCBOQB-ZDXOVATRSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human PRMT4 using histone H3 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 494.58, ALogP 1.01, HBA 12, HBD 4, PSA 157.12, QED 0.25
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: JVBMCKNTDXXCTA-XGDNGBMYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 831.93, ALogP 4.11, HBA 10, HBD 5, PSA 215.24, QED 0.09
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN2CCC(O)C2)c1
InChIKey: SRYYYHVUIGDTMB-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 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 541.6, ALogP 5.95, HBA 6, HBD 1, PSA 78.61, QED 0.27
Compound (SMILES): Cc1c(-c2cccc(OCCCN3CCC(O)CC3)c2)ccc2nc(-c3cccc(CNCCO)c3)oc12
InChIKey: LHVNRZWCZHBDEF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 515.65, ALogP 4.78, HBA 7, HBD 3, PSA 90.99, QED 0.25
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(C)(O)C1
InChIKey: MPGLURPNLSJTDY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 450.54, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SBGZIONNWAKNJU-NLCBWYDZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of anti-CXCR4 binding preincubated with compound for 45 mins followed by anti-CXCR4 PE antibody addition and measured after 30 mins by fluorescence based competitive binding assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 974.1, ALogP -4.3, HBA 12, HBD 16, PSA 428.37, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OLICVEHLKRFCKK-XFCWKMRRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of anti-CXCR4 binding preincubated with compound for 45 mins followed by anti-CXCR4 PE antibody addition and measured after 30 mins by fluorescence based competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1003.14
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O[C@@H]2CC[C@@H](N(C)C)C2)cc1
InChIKey: VNUBPMMZIOHFOG-IFMALSPDSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.93, ALogP 4.92, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCn2nncc2C[C@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LDBPCZSZQHHNBB-FMFNRMDVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 125I-CXCL12 from CXCR4 in human CCRF-CEM cells measured after 1 hr by competitive binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 999.11, ALogP -3.37, HBA 14, HBD 15, PSA 424.19, QED 0.03
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: XHJMALOAXPOVNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2042 nM (pChEMBL 5.690000057220459)
Descriptors: MW 645.68, ALogP 7.58, HBA 9, HBD 1, PSA 109.6, QED 0.17
Compound (SMILES): OP(O)(=S)O[C@H]1[C@H](OP(O)(O)=S)[C@@H](OP(O)(O)=S)[C@H](OP(O)(O)=S)[C@@H](OP(O)(O)=S)[C@H]1OP(O)(O)=S
InChIKey: IVQDJHHHHBBFFR-GPIVLXJGSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Binding affinity to His6 tagged Clostridioides difficile Toxin B truncated cysteine protease domain (543 to 799 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC method
Measurement: Kd = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 756.44, ALogP -2.43, HBA 12, HBD 12, PSA 298.14, QED 0.09
Compound (SMILES): FC(F)(F)c1ccc(NCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)cn1
InChIKey: LCOCJPSPHAYXLD-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.45, ALogP 6.63, HBA 5, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cccc(C(C)C)c3)cc2n(-c2ccc3c(c2)CNC3C(=O)OC)c1=O
InChIKey: HPDLWBIGTSJXOM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Binding affinity to PDE9A (unknown origin) using [3H]cAMP as substrate assessed as inhibition constant incubated for 1 hr by SPR assay
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 486.57, ALogP 4, HBA 7, HBD 2, PSA 98.12, QED 0.4
Compound (SMILES): CC(C)Oc1ccc2ccn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: FMENLVZROFNANR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Nano Luc-fused PIM3 (unknown origin) expressed in HEK293 cells using NanoGlo as substrate by NanoBRET In-cell target engagement assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 373.41, ALogP 4.57, HBA 5, HBD 1, PSA 77.24, QED 0.55
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc2cc(-c3cccc(C(=O)O)c3)cnc2c1
InChIKey: SGPRLIKHJCTCDM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 405.45, ALogP 4.15, HBA 4, HBD 3, PSA 100.55, QED 0.59
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: YEPDBMNDGJFSPJ-RERZGLEZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 921.02, ALogP 3.02, HBA 13, HBD 6, PSA 245.73, QED 0.05
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O[C@@H]2CC[C@@H](N(C)C(C)=O)C2)cc1
InChIKey: SRTSFBQBNGUUGD-FYYLOGMGSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 426.94, ALogP 4.84, HBA 3, HBD 0, PSA 49.85, QED 0.6
Compound (SMILES): Nc1ncc(-c2nc(-c3ccc(CN4CCOCC4)s3)nc(N3CCOCC3)n2)cn1
InChIKey: TXZRCBSHAADXIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 440.53, ALogP 1.31, HBA 11, HBD 1, PSA 115.41, QED 0.62
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5ccc(F)cc5)c4=O)CC[C@@H]32)C1
InChIKey: CXMBKGRYPDGZJE-BYRLDAIPSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): N#C/C(=C\c1cccc(F)c1)c1nc(N)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: LYKLDQQNRMNZNW-XYOKQWHBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX by stopped-flow CO2 hydrase assay
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 411.42, ALogP 2.05, HBA 8, HBD 3, PSA 160.67, QED 0.54
Compound (SMILES): Cc1ccc(CCc2nnc(-c3cccnc3)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: FWGACHUJXJMSOZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.48, ALogP 5.56, HBA 5, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIKey: SWLJGRMKSGGLTR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 434.54, ALogP 3.49, HBA 5, HBD 1, PSA 62.24, QED 0.65
Compound (SMILES): c1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: PYRQFFOCEXQKIN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 346.46, ALogP 4.24, HBA 5, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): C=CC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1
InChIKey: XTCLEDKBYUJACP-YLJYHZDGSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 404.43, ALogP 4.68, HBA 3, HBD 1, PSA 55.56, QED 0.71
Compound (SMILES): CC[C@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O.NC1CCCCC1
InChIKey: FUIMERQBVNAEDI-FYZYNONXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 405.54
Compound (SMILES): Cc1c(OCCCN2CC[C@H](O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: ICRQWYMOVNYITA-VWLOTQADSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 501.63, ALogP 4.39, HBA 7, HBD 3, PSA 90.99, QED 0.26
Compound (SMILES): O=C(O)Cc1ccc(-c2cc(C(F)(F)F)c3[nH]ncc3c2)cc1
InChIKey: JQTYVNXWEIJCKZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 320.27, ALogP 3.88, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C(F)F)ccc2CNCCO)c1
InChIKey: YNAHCBRGGPSNDZ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to recombinant human PD-L1 expressed in HEK293 cells by MST assay
Measurement: Kd = 141.1 nM (pChEMBL 6.849999904632568)
Descriptors: MW 573.6, ALogP 5.57, HBA 8, HBD 2, PSA 105.86, QED 0.21