lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C2(O)CCC(N(Cc3ccccc3)S(=O)(=O)c3cccc(Cl)c3)CC2CN(C)C)c1.Cl
InChIKey: LHDSUSVUZHOMFL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H] U69593 from human kappa-opioid receptor extracted from CHO cell membrane assessed as inhibition constant by liquid scintillation counting analysis
Measurement: Ki = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 543.13, ALogP 5.16, HBA 5, HBD 1, PSA 70.08, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccncc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: POWXYROSCPHEES-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 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 562.67, ALogP 6.07, HBA 9, HBD 1, PSA 113.26, QED 0.24
Compound (SMILES): N=C(NCCCCC(N)C(N)=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JVFJJATVTNKODK-CEABMZDFSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 510.63, ALogP -1.75, HBA 12, HBD 8, PSA 236.33, QED 0.09
Compound (SMILES): CC1(NC(=O)c2nn3ccc(Oc4ncc(Cl)cc4OCC(F)(F)F)cc3c2Cl)CCS(=O)(=O)CC1
InChIKey: YXTVQLNEGAMNKW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from baculovirus infected Sf9 cell membrane using diolein/13C oleoyl-CoA as substrate by LC/MS/MS analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 567.37, ALogP 4.47, HBA 8, HBD 1, PSA 111.89, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3cc(C#N)nc(C(F)(F)F)c3)s2)cc1
InChIKey: LHTSDPMXUFRDRS-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.44, ALogP 5.49, HBA 6, HBD 1, PSA 70.83, QED 0.57
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(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XWGZVYBHRJNUII-FPIHMTJZSA-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 973.15, ALogP -2.13, HBA 11, HBD 15, PSA 385.28, QED 0.03
Compound (SMILES): CS(=N)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: MTMURRFBTWNZHJ-SHGGLHHZSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 530.57, ALogP 5.72, HBA 4, HBD 3, PSA 102.36, QED 0.39
Compound (SMILES): NC(=O)c1cc2ncnc(N3[C@@H]4CC[C@H]3CN(C(=O)Nc3ccc(Cl)cc3)C4)c2s1
InChIKey: ZDSLCPXXDGZJFT-OKILXGFUSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human SIRT3 using Fluor de lys as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 442.93, ALogP 3.33, HBA 6, HBD 2, PSA 104.45, QED 0.65
Compound (SMILES): CN(Cc1cc(=O)[nH]c2ccc(Cl)cc12)C(=O)[C@H](Cc1ccc(NC(=O)C2CCCC2)cc1)NC(=O)c1ccc(C(=O)O)s1
InChIKey: HSJOBEOTDYJDSX-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 635.14, ALogP 5.07, HBA 6, HBD 4, PSA 148.67, QED 0.19
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)Cn4ccn(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: MKFPPLFZEDINOE-WZGZVYKRSA-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 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 494.65, ALogP 5.37, HBA 5, HBD 1, PSA 64.23, QED 0.62
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cc2c(=O)c(C(=O)/C=C(\O)C(=O)OCC)cn(Cc3ccc(F)cc3)c2cc1N(C)C
InChIKey: FGBXHLBEZSVXTA-IFADSCNNSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 580.57, ALogP 3.63, HBA 11, HBD 2, PSA 152.44, QED 0.15
Compound (SMILES): CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)c2ccc(C(=O)O)s2)C(=O)N(C)Cc2cc(=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: YZFNJXMSYSWSDA-NXWRJRFDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 621.12, ALogP 4.54, HBA 6, HBD 4, PSA 148.67, QED 0.2
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccc(F)cc2)cc1
InChIKey: IBJAZZKAFRWATF-SAPNQHFASA-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 = 2244 nM (pChEMBL 5.650000095367432)
Descriptors: MW 498.65, ALogP 5.9, HBA 3, HBD 3, PSA 60.16, QED 0.13
Compound (SMILES): CNCCN(C)Cc1csc(-c2ccc(C(=N)N)nc2)n1
InChIKey: ICQRFCADPNQLAM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 304.42, ALogP 1.14, HBA 6, HBD 3, PSA 90.92, QED 0.53
Compound (SMILES): CSc1nc2ccc(F)cc2n1C(=O)c1ccc(C)cc1
InChIKey: ANXNWCHQIDQHQX-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.36, ALogP 3.89, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc2cc(-c3ccc4c(c3)OCO4)cnc2c1
InChIKey: QMOSRRMRFXUZIH-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 = 5.79 nM (pChEMBL 8.239999771118164)
Descriptors: MW 405.45, ALogP 4.18, HBA 5, HBD 2, PSA 81.71, QED 0.68
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C)C4CCNCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: HZPQUOUTGGWQHS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence microplate reader analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 497.4, ALogP 4.96, HBA 6, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCCCC#Cc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: UOMFAOIPQSGEDO-BONSOQDYSA-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 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 825.93, ALogP 4.08, HBA 9, HBD 5, PSA 206.01, QED 0.08
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CC[C@@H]1C3=CC(=O)C[C@]3(C)CC[C@@]21Cc1ccccc1
InChIKey: WWTAYKWVUGNXKG-JMJMSVOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 448.61, ALogP 6.88, HBA 3, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): O=C(O)CNc1nc(NCC(=O)O)nc(NNC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)NNc5nc(NCC(=O)O)nc(NCC(=O)O)n5)cc4)nc(Nc4ccc(C(=O)NNc5nc(NCC(=O)O)nc(NCC(=O)O)n5)cc4)n3)cc2)n1
InChIKey: WXMUXNHNFVCNMU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) by fluorometric assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1204.03
Compound (SMILES): COc1cc(C(=O)O)cc2c1nc(Cc1cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc1F)n2C[C@@H]1CCO1
InChIKey: LMTCZESPIZKSQO-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.221 nM (pChEMBL 9.65999984741211)
Descriptors: MW 614.58, ALogP 6.05, HBA 8, HBD 1, PSA 119.49, QED 0.2
Compound (SMILES): CNCCN(C)Cc1ccc(-c2ccc(C(=N)N)cc2)o1
InChIKey: FDQAIGVYXMCOFN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 286.38, ALogP 1.88, HBA 4, HBD 3, PSA 78.28, QED 0.54
Compound (SMILES): CSc1nnc(-c2ccc(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)nc2C)o1
InChIKey: BLKGZWLRUDQELC-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 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 400.42, ALogP 3.39, HBA 8, HBD 2, PSA 136.08, QED 0.36
Compound (SMILES): Cc1ccncc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12C
InChIKey: WZWRZGVHXLZBJN-LQGLAIQGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 374.53, ALogP 5.59, HBA 3, HBD 2, PSA 45.15, QED 0.67
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N[N+](=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: PVFDXAKHAVEZLQ-MDIHRKAASA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1223.23
Compound (SMILES): FC(F)(F)c1cc(NCc2cnc(-c3ccc(C4CC4)cc3)s2)ccn1
InChIKey: MNFFCZFIFAZOEV-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 375.42, ALogP 5.71, HBA 4, HBD 1, PSA 37.81, QED 0.62
Compound (SMILES): COc1cccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)c1
InChIKey: IGRYCLBJBZTYQV-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 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 467.45, ALogP 6.13, HBA 4, HBD 2, PSA 72.48, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCNC(=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: BHRIMONAKXYSJV-VPTIOJHLSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 989.11, ALogP -3.31, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): CC(C)CS(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)CC4CC4)n[nH]c3c2)c1
InChIKey: OZUHOOVGHGETRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92772
Assay: Displacement of tracer K10 from N-terminal NLuc-fused full-length CDKL2 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.57, ALogP 4.04, HBA 4, HBD 3, PSA 103.95, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@@H](CN(C)C)c2ccccc2)C3(C)C)cc1
InChIKey: KPABJHHKKJIDGX-QFIPXVFZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant GST-tagged CDK7/CycH/MAT1 (unknown origin) extracted from baculo-virus infected Sf9 insect cells assessed as inhibition constant using ATP containing 32P measured after 15 mins by Beckman liquid scintillation counter analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.62, ALogP 3.85, HBA 5, HBD 4, PSA 122.46, QED 0.34
Compound (SMILES): CSc1nnc(-c2ccc(COC(=O)Nc3ccc([N+](=O)[O-])cc3)nc2C)o1
InChIKey: MHSHHTCSDBPNEM-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 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 401.4, ALogP 3.82, HBA 9, HBD 1, PSA 133.28, QED 0.37
Compound (SMILES): CNc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: NALAHKJJOINJGB-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.36, ALogP 3.22, HBA 6, HBD 2, PSA 92.93, QED 0.59
Compound (SMILES): Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: KFQKPWLZCNABIH-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.34, ALogP 2.76, HBA 6, HBD 2, PSA 106.92, QED 0.56
Compound (SMILES): CN(C)CC1CC(N(Cc2ccccc2)S(=O)(=O)c2cccc(Cl)c2)CCC1(O)c1cccc(O)c1.Cl
InChIKey: VIKUZDXSCIBYEO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor extracted from CHO cell membrane assessed as inhibition constant by liquid scintillation counting analysis
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 529.1, ALogP 4.85, HBA 5, HBD 2, PSA 81.08, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: ITNMPTZTVNLRKJ-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 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 640.77, ALogP 5.33, HBA 10, HBD 2, PSA 160.53, QED 0.22
Compound (SMILES): CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)c2ccc(C(=O)O)cc2)C(=O)N(C)Cc2cc(=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: XDCXXYJQVSGQEX-CLOUCDSPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 14620 nM (pChEMBL 4.829999923706055)
Descriptors: MW 615.09, ALogP 4.47, HBA 5, HBD 4, PSA 148.67, QED 0.21
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3ccccn3)n2Cc2nccs2)cc1C(F)(F)F
InChIKey: KQRRMNHGNZJSML-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 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 427.46, ALogP 5.34, HBA 6, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)c(C#N)c1)c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1
InChIKey: DVAMTFVOOFYMOP-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.89, ALogP 4.19, HBA 4, HBD 1, PSA 79.35, QED 0.74
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
InChIKey: UZPUYHARAXYZLT-KZDWPBSFSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1002.26
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(OC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: YRKMOCNIZVJEPP-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 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 591.71, ALogP 6.69, HBA 9, HBD 1, PSA 109.6, QED 0.2
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)c(F)c1)OCCO3
InChIKey: HQQLSHZAJHGNRF-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 358.39, ALogP 3.67, HBA 6, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): FC(F)(F)c1cc(NCc2cnc(-c3ccc(Cl)nc3)s2)ccn1
InChIKey: CSDHDCYUYAJJTN-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 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 370.79, ALogP 4.88, HBA 5, HBD 1, PSA 50.7, QED 0.66
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5cc(Cl)nc(C#CC(C)(C)N)n5)ccc4c23)C(=O)N1
InChIKey: YETBMUOJAIZBLY-GFCCVEGCSA-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 476.99, ALogP 4.19, HBA 7, HBD 3, PSA 105.82, QED 0.28
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(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: VHOGFMRQAMDUFQ-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4ccc5c(c4)OCO5)cnc3c2)CC1
InChIKey: ZIAZJMJVWSIBHH-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 460.53, ALogP 4.4, HBA 5, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): Cc1ccc(CCc2nnc(-c3cccc4ccccc34)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: VUDZJODWGBILJH-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 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 477.56, ALogP 7.32, HBA 4, HBD 0, PSA 30.71, QED 0.26
Compound (SMILES): N=C(NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1cccc(Br)c1
InChIKey: XQWOWQLEZNBVFC-NVQRDWNXSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.44, ALogP 1.55, HBA 10, HBD 6, PSA 167.22, QED 0.14
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccccn2)cc1
InChIKey: HPVXFCIEASVVNK-FOCLMDBBSA-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 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 481.64, ALogP 5.16, HBA 4, HBD 3, PSA 73.05, QED 0.15
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2CC2CC2)cc1C(F)(F)F
InChIKey: NMKDGJKGZZUYQR-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.42, ALogP 4.86, HBA 4, HBD 0, PSA 43.6, QED 0.61
Compound (SMILES): C=CC(=O)N(Cc1ccc(Cl)cc1)c1ccc(O[C@@H]2CC[C@@H](NC(=O)NC)C2)cc1
InChIKey: INWBKDYXEKNFQQ-WIYYLYMNSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 427.93, ALogP 4.29, HBA 3, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCCC4CCOCC4)ccc3c2)c1
InChIKey: PSLDMIKUVGKJLF-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 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 435.52, ALogP 4.86, HBA 5, HBD 2, PSA 81.71, QED 0.55
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(-c5ccccc5F)c4=O)CC[C@@H]32)C1
InChIKey: ZVPPAOOICHDLMO-BFDNQYNMSA-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 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccccc3C#N)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: LCYUZQWNEREVNX-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 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 586.7, ALogP 6.55, HBA 9, HBD 1, PSA 124.16, QED 0.22
Compound (SMILES): CN(Cc1cc(=O)[nH]c2ccc(Cl)cc12)C(=O)[C@H](Cc1ccc(NC(=O)C2CCCCC2)cc1)NC(=O)c1ccc(C(=O)O)s1
InChIKey: AWGHYBMUWAUNQD-SANMLTNESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 649.17, ALogP 5.46, HBA 6, HBD 4, PSA 148.67, QED 0.18
Compound (SMILES): CNCCN(C)Cc1ccc(-c2cccc(C(=N)N)c2)o1
InChIKey: VOFWJZJVPKKVOB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 286.38, ALogP 1.88, HBA 4, HBD 3, PSA 78.28, QED 0.54
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: RZBRTJRDODGVCX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 442.54, ALogP 4.84, HBA 5, HBD 2, PSA 105.59, QED 0.39
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)cc5F)c4=O)CC[C@@H]32)C1
InChIKey: NVMJEBNRYSOWLB-GGSCRIAFSA-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 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 513.63, ALogP 4.9, HBA 6, HBD 1, PSA 77.12, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[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: NNMRHUJKYQIREP-XYAOMKFSSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 1010.22
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](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)C(N)=O
InChIKey: FSEHFYIQZPAQJI-RNSRFYLLSA-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 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 1999.45
Compound (SMILES): Cc1ccc(C(=O)n2c(C)nc3ccccc32)cc1
InChIKey: UYZVOPIGTXEIER-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 250.3, ALogP 3.34, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3cc(-c4cccc(OC(F)(F)F)c4)cnc3c2)CC1
InChIKey: VIARPNJYLSHEEC-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 500.52, ALogP 5.57, HBA 4, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): O[C@H](CNc1nc2ccccc2s1)CN1CCc2ccccc2C1
InChIKey: OANALHLMQZYHST-MRXNPFEDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulation of human TGR5 expressed in LCA agonist-treated HEK293-A cells co-transfected with EPAC-based FRET biosensor incubated for 18 hrs by CRE-luciferase reporter gene assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.46, ALogP 3.13, HBA 5, HBD 2, PSA 48.39, QED 0.75
Compound (SMILES): CNCCNc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: WGFYXPXQBUATAD-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 388.43, ALogP 2.81, HBA 7, HBD 3, PSA 104.96, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(Cl)c3)s2)cc1
InChIKey: PVIBJTTUONWTKO-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 359.88, ALogP 5.26, HBA 5, HBD 1, PSA 47.04, QED 0.61
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)Nc4ccccc4N)cc3)c2)CC1
InChIKey: LGBHOVNURIPVBG-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 > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 571.7, ALogP 3.73, HBA 8, HBD 2, PSA 109.9, QED 0.17
Compound (SMILES): OCCNCc1cccc(-c2nc3ccc(-c4ccccc4)cc3o2)c1
InChIKey: PGJXSLBXXUELRJ-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 344.41, ALogP 4.24, HBA 4, HBD 2, PSA 58.29, QED 0.51
Compound (SMILES): CN(C)CCNCc1cccc(-c2nc3ccc(-c4ccccc4)cc3o2)c1
InChIKey: MLQPVKRHJGZGIU-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 371.48, ALogP 4.81, HBA 4, HBD 1, PSA 41.3, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNC(=O)NCCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: YNOYJEDXXURNIB-WVSUBDOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 extracted from Escherichia coli
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.56, ALogP 0.3, HBA 10, HBD 5, PSA 160.44, QED 0.28
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(=O)N[C@@H](CCCCN)C(N)=O)NCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CXHMPFZTQKVCJS-SBHGZHBVSA-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 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1022.14
Compound (SMILES): CSc1nc2ccc(Cl)cc2n1C(=O)c1ccc(C)cc1
InChIKey: XIOGSZSUVYVIBG-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.81, ALogP 4.41, HBA 4, HBD 0, PSA 34.89, QED 0.66
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](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XOXHANGBTWWELR-OCGOKXKXSA-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 989.11, ALogP -3.31, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): C=CC(=O)N(Cc1ccc(OC)cc1)c1ccccc1
InChIKey: NWGKHKCGXCPGTR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 3.41, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1nc(-c2cccc(-c3ccc4nc(-c5cccc(CNCCO)c5)oc4c3)c2C)ccc1CNCCO
InChIKey: JLJSYPOGEDUTOE-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 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 538.65, ALogP 4.7, HBA 8, HBD 4, PSA 112.67, QED 0.17
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4cc(F)ccc4F)c3CF)ccc2CN[C@@H](CO)C(=O)O)c1
InChIKey: DCWOSJWSJABKSB-LJAQVGFWSA-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 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 577.56, ALogP 5.06, HBA 7, HBD 3, PSA 124.7, QED 0.2
Compound (SMILES): CSc1nc2ccc(F)cc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: LAUGHRNJOKHKGY-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 318.35, ALogP 4.03, HBA 4, HBD 0, PSA 34.89, QED 0.67
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(-c5ccc6c(c5)OCO6)c4=O)CC[C@@H]32)C1
InChIKey: KSQGTMFLPYSNCM-XKSPPWMHSA-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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 521.66, ALogP 4.35, HBA 8, HBD 1, PSA 95.58, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)n2c(C#N)nc3ccccc32)cc1
InChIKey: LQAMUDGAHYBDDJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 2.9, HBA 4, HBD 0, PSA 58.68, QED 0.68
Compound (SMILES): OC(CN1CCOCC1)Cn1ccc(-c2ccc(OC(F)F)c(OC3CCCC3)c2)n1
InChIKey: FRVKKFLTBQINJK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.49, ALogP 3.17, HBA 7, HBD 1, PSA 68.98, QED 0.65
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3CF)ccc2CNCCO)c1
InChIKey: TWTKIBYMDWTHJQ-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 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 555.61, ALogP 5.1, HBA 8, HBD 2, PSA 105.86, QED 0.23
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(F)c(F)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: JDPDJHYCKRCZIE-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 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 597.67, ALogP 6.96, HBA 8, HBD 1, PSA 100.37, QED 0.21
Compound (SMILES): FC(F)(F)c1cc(NCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)ccn1
InChIKey: GXBJUAYHTJSJOV-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.45, ALogP 6.63, HBA 5, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: GLMORIZVXAPSPO-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 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 832.92, ALogP 2.98, HBA 11, HBD 6, PSA 227.27, QED 0.08
Compound (SMILES): CC1(C)CC[C@]23CC[C@]4(C)C(CC[C@@H]5C(=O)C(C(C)(C)[C@H](CC#N)OC(=O)Cl)CC[C@]54C)[C@H]2[C@H]1OC3
InChIKey: ZSCZPMQTIFTXNX-AUHYZEQMSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.14, ALogP 7.3, HBA 5, HBD 0, PSA 76.39, QED 0.37
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2CF)cc1OCc1cncc(C#N)c1
InChIKey: SVEUSUPORVTTLL-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 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 596.66, ALogP 5.24, HBA 8, HBD 2, PSA 114.73, QED 0.2
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccco2)cc1C(F)(F)F
InChIKey: UNUULTKZNWVFGA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.42, ALogP 5.09, HBA 5, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): C[C@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: FCMNFGHUNVXXEJ-ZDUSSCGKSA-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 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 292.33, ALogP 4.36, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(C3CCCCC3)(C2)C1=O.Cl
InChIKey: UMQXBZMNSYXGEF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant human HDAC1 assessed as inhibition constant using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence microplate reader
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 615.73, ALogP 3.75, HBA 8, HBD 2, PSA 116.58, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc3cc(-c4cc(OC)cc(OC)c4)cnc3c2)cc1
InChIKey: UYRBDTKBKZFNRS-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 443.5, ALogP 5.25, HBA 5, HBD 2, PSA 81.71, QED 0.41
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCCN(C)C)ccc3c2)c1
InChIKey: OQXKIWUXMWMTIS-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 = 4229 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.48, ALogP 3.6, HBA 5, HBD 2, PSA 75.72, QED 0.64
Compound (SMILES): Cc1cc2c(cc1-c1ccc(CC(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ARBREESDSAOWAV-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.48, ALogP 5.64, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCc2cccc(-c3cncnc3)c2)[C@@H](O)[C@H]1O
InChIKey: JADNWLSFQKJEFE-UMCMBGNQSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 508.61, ALogP 1.4, HBA 12, HBD 4, PSA 157.12, QED 0.23
Compound (SMILES): Cc1cccc2c1nc1n2[C@@H]2CCN(C[C@H]2C)C(=O)CCCCCC(F)(F)c2nc(c3oc4ccccc4c3n2)N2C[C@H](C[C@H]2C(=O)O)O1
InChIKey: CHLRQHOHKYWQLY-APAYAGTCSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of N-terminal 6His-SUMO tagged human cGAS (1 to 522 residues) extracted from Escherichia coli BL21(DE3)pLysS cells using GTP/ATP as substrate by measuring cGAMP production incubated for 90 mins in presence of 45 base pair DNA by mass spectrometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 672.73, ALogP 6.61, HBA 9, HBD 1, PSA 126.82, QED 0.21
Compound (SMILES): CC1(C)c2ccccc2CCN1CC(=O)NC[C@@H]1Cc2ccccc2O1
InChIKey: LXXPMDKBGZCNPY-SFHVURJKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293-A cells co-transfected with EPAC-based FRET biosensor incubated for 18 hrs by CRE-luciferase reporter gene assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 350.46, ALogP 2.9, HBA 3, HBD 1, PSA 41.57, QED 0.92