lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: MUDZADUDWSYEMH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 395.44, ALogP 2.79, HBA 4, HBD 4, PSA 98.91, QED 0.35
Compound (SMILES): Cc1nc(C(=O)N2CCOCC2)c(C(=O)Nc2cc(Cl)ccc2Cl)[nH]1
InChIKey: FSATYOSHFOATRF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using Dabcyl-KTSAVLQSGFRKM{Glu(Edans)} as substrate preincubated for 10 mins followed by substrate addition and measured at 60 secs interval for 30 mins by fluorogenic assay
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 383.24, ALogP 2.75, HBA 4, HBD 2, PSA 87.32, QED 0.85
Compound (SMILES): C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F
InChIKey: ADDQHLREJDZPMT-CQSZACIVSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by sodium acetate buffer at pH 5.2 addition and measured after 7 days by absorbance based turbidity assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 440.86, ALogP 5.84, HBA 5, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CCCCC2)n1
InChIKey: HRLQVDHPSFEYEO-SNVBAGLBSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.37, ALogP 4.01, HBA 5, HBD 2, PSA 62.73, QED 0.85
Compound (SMILES): COc1ccc([C@@H]2CN(CCO)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
InChIKey: XWWNIWNEBBIQLX-DHIFEGFHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 621.67, ALogP 4.52, HBA 6, HBD 2, PSA 93.55, QED 0.42
Compound (SMILES): CC1(N)CCN(c2nc3ccc(Sc4cccc(NC(=O)c5c(O)nc6ccccn6c5=O)c4Cl)nc3s2)CC1
InChIKey: QQHOOLRLPAVGOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 594.12, ALogP 4.78, HBA 11, HBD 3, PSA 138.74, QED 0.26
Compound (SMILES): O=C(O)Cc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: VRVBKFYWCCFZGE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 269.32, ALogP 1.1, HBA 3, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): CNc1cccc(CNCCOCCOCCOCCNCc2cccc(Nc3nnc(-c4cccc(-c5ccccc5)c4C)o3)c2)c1
InChIKey: JVTSSXQXFRWZAB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 650.82, ALogP 6.43, HBA 10, HBD 4, PSA 114.73, QED 0.07
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(C)C)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: VPDCMERBMWPFPM-VRBWOUDSSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 539.08, ALogP 6.02, HBA 7, HBD 2, PSA 109.97, QED 0.31
Compound (SMILES): C[C@H](Nc1ccc(CC(=O)NCc2ccc(-c3c[nH]c(N)n3)cc2)cc1)c1ccccc1
InChIKey: JMOBFLDTXANIII-SFHVURJKSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 425.54, ALogP 4.69, HBA 4, HBD 4, PSA 95.83, QED 0.33
Compound (SMILES): COc1cccc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: DBWFZYJFYCAYHM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 459.54, ALogP 4.21, HBA 5, HBD 2, PSA 74.69, QED 0.55
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccccc2N)cn1
InChIKey: IQLSOKDRIXLPJB-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 270.36, ALogP 3.28, HBA 4, HBD 1, PSA 55.98, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3/N=N/c3ccccc3)cc1)CC2
InChIKey: VNCZNKQISRGKAI-XAHDOWKMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 91.79 nM (pChEMBL 7.039999961853027)
Descriptors: MW 520.63, ALogP 6.97, HBA 6, HBD 1, PSA 75.52, QED 0.24
Compound (SMILES): COc1ccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)cc1
InChIKey: YKIKGJJNLFCWJM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 404.47, ALogP 3.49, HBA 7, HBD 2, PSA 80.91, QED 0.42
Compound (SMILES): CC(C)(NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(-c2nccs2)c1
InChIKey: JMIHMTQZXYGBRY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH extracted form Escherichia coli BL21 (DE3)pDIA17 assessed as formation of NADH
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.89, ALogP 5.43, HBA 5, HBD 2, PSA 97.16, QED 0.43
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CC(F)(F)CCC2)n1
InChIKey: PILNELKJQKCJJB-SECBINFHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 365.35, ALogP 4.26, HBA 5, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YLGMPWWMPCGYBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 471.45, ALogP 3.21, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(c3ccc([N+](=O)[O-])cc3)=NN2C1c1ccc(C=O)cn1
InChIKey: MWHDDAMRRCZZNY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 451.46, ALogP 3.46, HBA 10, HBD 0, PSA 127.36, QED 0.28
Compound (SMILES): Cc1ccccc1CCNC(=O)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: VTDYBXNDOURCEV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 395.46, ALogP 5.03, HBA 4, HBD 1, PSA 59.54, QED 0.45
Compound (SMILES): C=CC(=O)Nc1c(C)cc(-c2ccc3nc(CC(=O)Nc4cc(C5CC5)[nH]n4)cn3n2)cc1C
InChIKey: ULMYAPUXTIWYPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 455.52, ALogP 3.92, HBA 6, HBD 3, PSA 117.07, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4ncc(CC)s4)cn3n2)cc1F
InChIKey: XXTCJGXZXCCJGU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 450.5, ALogP 3.86, HBA 7, HBD 2, PSA 101.28, QED 0.42
Compound (SMILES): O=C(O)c1cnn(-c2ccc(Br)cn2)c1
InChIKey: JJMXUEUMIUZDKW-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 268.07, ALogP 1.73, HBA 4, HBD 1, PSA 68.01, QED 0.9
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12)c1nc(-c2ccc3ccccc3c2)c[nH]1
InChIKey: DHDRCRVXPNPGJB-SQHAQQRYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.63, ALogP 5.81, HBA 4, HBD 4, PSA 108.82, QED 0.2
Compound (SMILES): COc1ccc(-c2nc3ccc4c(C)cc(C)nc4n3c2CN2CCC(C)CC2)cc1
InChIKey: BIYXULORSLZCFE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.55, ALogP 5.41, HBA 5, HBD 0, PSA 42.66, QED 0.45
Compound (SMILES): CC[C@@H](NC(=O)c1cn(-c2c(F)cccc2F)c2nc(N3C[C@@H](O)CC3=O)ccc2c1=O)C(F)(F)F
InChIKey: DIMYWGSHDOILRA-MEDUHNTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 510.42, ALogP 2.83, HBA 6, HBD 2, PSA 104.53, QED 0.51
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([C@H](C)n2nccn2)cc1O
InChIKey: AGJUGOFAIPQXTD-BHYGNILZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Binding affinity to PKM2 (unknown origin) assessed as dissociation constant by fluorescence titration based spectrophotometric analysis
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.44, ALogP 4.31, HBA 5, HBD 2, PSA 71.17, QED 0.81
Compound (SMILES): COc1ccccc1-c1ccccc1NCCCn1ccnc1
InChIKey: QAQMQPCRJCYWLC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 24070 nM (pChEMBL 4.619999885559082)
Descriptors: MW 307.4, ALogP 4.06, HBA 4, HBD 1, PSA 39.08, QED 0.67
Compound (SMILES): C[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ILRTWEHKFOQJCB-NFPQMFLLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR stably expressed in HeLa cell membrane
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 420.3, ALogP 3.05, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(Cl)cc6Br)cc5)[nH]c4c3)cc2)CC1
InChIKey: AQJSDGKLUPDDSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 25.69 nM (pChEMBL 7.590000152587891)
Descriptors: MW 600.95, ALogP 7.32, HBA 4, HBD 2, PSA 64.26, QED 0.22
Compound (SMILES): COC1CCN(C(=O)c2ccc(-n3cc(C(=O)O)cn3)nc2)C1
InChIKey: RGGWIVDOFVKAFK-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 316.32, ALogP 0.83, HBA 6, HBD 1, PSA 97.55, QED 0.9
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-c3c[nH]c4ncc(Cl)cc34)ccc12)C(=O)O
InChIKey: WNUYAKLAZITCRB-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.9, ALogP 4.43, HBA 5, HBD 4, PSA 141.19, QED 0.24
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC1)[C@H](CSCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIKey: JVBFKVSPVBUPBJ-ODSXKCLJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 617.77, ALogP 4.06, HBA 7, HBD 2, PSA 131.84, QED 0.43
Compound (SMILES): O=C1C(=O)c2c(oc3c2CCN(CCN2CCCCC2)C3=O)-c2ccccc21
InChIKey: OLOXBHVKMNAETP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) activation transfected in HEK293 preincubated for 30 mins followed by IL-6 addition and measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.43, ALogP 2.81, HBA 5, HBD 0, PSA 70.83, QED 0.77
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: RIEMJHUMDAMHIR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 690.8, ALogP 6.37, HBA 10, HBD 2, PSA 145.4, QED 0.1
Compound (SMILES): Cc1oc(-c2cc(C(F)(F)F)ccc2F)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: GYBVPMUOAFCEEM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.45, ALogP 4.35, HBA 7, HBD 1, PSA 80.49, QED 0.56
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)C2CCCC2)c1-c1ccccc1
InChIKey: NJJNQWSJEUBGLD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.68, ALogP 5.02, HBA 4, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CCn1cc(C2CC2)c2c(Cc3cnc(C(F)(F)F)c(Cl)c3)n(C)nc2c1=O
InChIKey: JDVGNGSRNNYSRP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 410.83, ALogP 4.29, HBA 5, HBD 0, PSA 52.71, QED 0.64
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc(F)cc1Cl
InChIKey: AINAYPZRCJNJSS-ONEGZZNKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.58, ALogP 4.8, HBA 4, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): C=CC(=O)N(c1cc(OC)ccc1Cl)c1c(C#N)cnc2cc(OCCCN3CCCCC3)c(OC)cc12
InChIKey: SAKJLYBYFKHAMD-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 535.04, ALogP 5.88, HBA 7, HBD 0, PSA 87.92, QED 0.24
Compound (SMILES): CCCN1CCC(C(=O)N2CCC3CC2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)CC1
InChIKey: MBWMKQYVELPZQN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity recombinant human TMEM97 assessed as inhibition constant
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 456.55, ALogP 6.26, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): COCCNc1cc(C)nc2c(-c3ccc(OC)cc3)cnn12
InChIKey: AZFQNRWDGKALRQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 34520 nM (pChEMBL 4.460000038146973)
Descriptors: MW 312.37, ALogP 2.77, HBA 6, HBD 1, PSA 60.68, QED 0.71
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-n3nnc4ccccc43)ccc12)C(=O)O
InChIKey: YZVSCDIAPKCWDE-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 457.45, ALogP 2.96, HBA 7, HBD 3, PSA 143.22, QED 0.3
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2cc(Cl)ncn2)N=C(c2ccccc2)c2ccccc21
InChIKey: BODKVQFXNGMBJP-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 554.06, ALogP 3.23, HBA 8, HBD 3, PSA 128.68, QED 0.32
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: FAVNVIQLLZLIEV-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 682.69, ALogP 6.29, HBA 8, HBD 2, PSA 103.59, QED 0.23
Compound (SMILES): C=C=CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: KSZZMGQRLXGDOE-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 226.28, ALogP 2.17, HBA 1, HBD 2, PSA 44.89, QED 0.61
Compound (SMILES): COCCOc1ncc2cc(C)cc(-c3nc4c(Cl)cc(OC)cc4s3)c2n1
InChIKey: GBKGTNQRWTVFGV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.9, ALogP 4.9, HBA 7, HBD 0, PSA 66.36, QED 0.42
Compound (SMILES): CCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc3c2OCC(N)C3)n1
InChIKey: OYIOQNBNGNIPDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length recombinant human HPK1 (1 to 182 residues) extracted from baculovirus infected Sf21 cells using phospho-acceptor peptide as substrate incubated for 15 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 392.46, ALogP 2.83, HBA 7, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC
InChIKey: QXFAFQCXIVBDOR-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 265.27, ALogP 1.61, HBA 5, HBD 1, PSA 73.86, QED 0.65
Compound (SMILES): CNC(=O)c1sc(-c2ccccc2C(F)(F)F)cc1NC(N)=O
InChIKey: MHIRAHPEDIDRNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 343.33, ALogP 3.28, HBA 3, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): COc1ccc(Oc2ccc(C)cc2-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIKey: MBENYTKLYHIWDT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal MCL-1 (unknown origin) using 5-FAM peptide as substrate by fluorescence polarization assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 703.68, ALogP 7.67, HBA 7, HBD 3, PSA 114.99, QED 0.11
Compound (SMILES): CCc1ccc(OC)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: FRBJWYWBPGIRGZ-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 397.45, ALogP 3.6, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccccc2)c1
InChIKey: FOTIECHOIUCPHH-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.41, ALogP 4.55, HBA 5, HBD 1, PSA 85.36, QED 0.63
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCCC(C)(C)O)c(CO)c1
InChIKey: OUVWYHPKQGLDCG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 461.62, ALogP 4.2, HBA 5, HBD 2, PSA 87.07, QED 0.58
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCOC4=O)nc3)c2=O)cccc1C(F)(F)F
InChIKey: GXBWBNNRURYPEU-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 490.39, ALogP 2.42, HBA 8, HBD 1, PSA 123.73, QED 0.58
Compound (SMILES): Cc1cc(-c2ccc(C(=O)O)cc2C)ccc1C=C1C(=O)c2ccccc2C1=O
InChIKey: NBLVQUVFYUOXEE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 17440 nM (pChEMBL 4.760000228881836)
Descriptors: MW 382.42, ALogP 5.13, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): Cc1cc(C(=O)O)ccc1OCC1CCN(Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
InChIKey: MJCCQACIOGVWGK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 515.44, ALogP 6.82, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCOC(=O)CCCNCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1
InChIKey: IZVTYTXPEWIKMP-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS Cov-2 papain-like protease extracted form Escherichia coli Rosetta (DE3) using fluorogenic substrate RLRGG-AMC assessed as inhibition rate by measuring fluorescent signal incubated for 30 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 534.73, ALogP 5.03, HBA 7, HBD 4, PSA 91.49, QED 0.18
Compound (SMILES): O=C(c1ccc(Br)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: NWDHMXFJWJZLAD-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 425.3, ALogP 5.97, HBA 4, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1OC
InChIKey: GZAVJDPTXDYRLB-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 451.36, ALogP 2.18, HBA 8, HBD 1, PSA 112.65, QED 0.61
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1ccccc1F
InChIKey: ALNTUZDQOLSLOZ-ARELOHKISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to human Cathepsin S assessed as inhibition constant using Cbz-VVR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition and measured after 10 mins by FRET assay
Measurement: Ki = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 429.49, ALogP 1.88, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): COCCNc1nnc2c3ccc(-c4c(C)noc4C)cc3n(C(c3ccccn3)C3CCNCC3)c2n1
InChIKey: PMUKCHQNDJMTOC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 512.62, ALogP 4.29, HBA 10, HBD 2, PSA 115.81, QED 0.29
Compound (SMILES): C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12.Cl
InChIKey: COBSKSLDBJBGEK-MERQFXBCSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 323.39, ALogP 1.75, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(N)=O
InChIKey: HLHSHVDQHDJSEW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.22, ALogP 3.37, HBA 2, HBD 1, PSA 56.23, QED 0.91
Compound (SMILES): COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N1CCOCC1c1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIKey: DYGORGDJJSCLIM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 595.63, ALogP 5.87, HBA 10, HBD 0, PSA 100.31, QED 0.25
Compound (SMILES): CC[C@@](N)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: SNGWMUAHOLHDNT-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 425.84, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(Cn2c3ccccc3c3cc(C(=O)NCc4cccs4)ncc32)cc1
InChIKey: QAEJMWHUXBNSFV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.61, ALogP 6.53, HBA 4, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)c2cncn12
InChIKey: DYKIAAAFSPDDOF-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 374.44, ALogP 4.48, HBA 5, HBD 1, PSA 65.44, QED 0.66
Compound (SMILES): CCCCCc1cc(O)c([C@H]2C=C(CO)CC[C@@H]2C(C)C)c(O)c1
InChIKey: HQWTZGLRGCSGTB-MSOLQXFVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sabra rat brain synaptosome CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 332.48, ALogP 4.9, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C(C)C)c2)c1
InChIKey: LTEWJTZEESPYMK-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 papain-like protease extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by SPR analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.67, ALogP 5.27, HBA 7, HBD 1, PSA 77.21, QED 0.31
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: KXKROLGNSJDVQB-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 364.45, ALogP 3.29, HBA 6, HBD 3, PSA 79.3, QED 0.53
Compound (SMILES): CC1CN(c2ccccc2)CCN1C(=O)c1cccc2ccccc12
InChIKey: NENYMTABBYZSKG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 4.19, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cc(C)ccc2F)n1
InChIKey: LIWGBMDDBQFVJI-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.39, ALogP 2.89, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): COc1cc(OC)c2nc(-c3cc(C)cc4nc(OC)ncc34)sc2c1
InChIKey: CKNWOHCPCLUBIK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 367.43, ALogP 4.24, HBA 7, HBD 0, PSA 66.36, QED 0.54
Compound (SMILES): Nn1nc(-c2ccc3c(COC(Cc4ccccc4)(C(=O)O)C(=O)O)n[nH]c3c2)c2cc(Cl)cnc21
InChIKey: SXJWCRPNJDGRAF-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 506.91, ALogP 3.01, HBA 8, HBD 4, PSA 169.24, QED 0.18
Compound (SMILES): N#Cc1ccc(COc2ccccc2/C=C2/CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: BMVYZQXRDKHCPU-NDENLUEZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using FS-3 as substrate preincubated with compound for 10 mins followed by substrate addition measured for 30 mins by fluorometric kinetic assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.88, ALogP 5.14, HBA 4, HBD 0, PSA 70.4, QED 0.42
Compound (SMILES): Nc1ccc(-c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: OTWSEFAPWAPVLZ-SFHVURJKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 478.86, ALogP 3.73, HBA 5, HBD 4, PSA 117.34, QED 0.43
Compound (SMILES): CN1C(=O)C[C@H]2CC3(CC3)CN2C(=O)c2cncc(c2)NCCC/C=C/CNC(=O)[C@H]1Cc1ccc(Cl)cc1Cl
InChIKey: KUKFVLSATYSWQD-AUXUEWEXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 584.55, ALogP 4.72, HBA 5, HBD 2, PSA 94.64, QED 0.5
Compound (SMILES): CN(C)c1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIKey: ODWUCXHIGFSGAB-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 433.39, ALogP 2.83, HBA 6, HBD 1, PSA 84.54, QED 0.67
Compound (SMILES): CN1CN(Cc2ccco2)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIKey: QICCZMSJCGYVFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 444.39, ALogP 1.54, HBA 7, HBD 2, PSA 108.02, QED 0.62
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)c2c(N)noc2n1
InChIKey: HRARBPBILFWSEV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 1460.62 nM (pChEMBL 5.829999923706055)
Descriptors: MW 441.41, ALogP 5.37, HBA 5, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): O=C(NCCc1c[nH]cn1)c1cccc(C(=O)NCCc2c[nH]cn2)c1
InChIKey: ROSNIOAWJWZICE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of QPCTL (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 352.4, ALogP 1.08, HBA 4, HBD 4, PSA 115.56, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)N1CCCc2ccccc21
InChIKey: VEUWETADBIBIID-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 in HEK293T cells by measuring 14C-uric acid uptake pre-incubated fro 5 mins and measured after 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 357.41, ALogP 4.64, HBA 2, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): COc1cc(F)ccc1Oc1nc(C(F)(F)F)ncc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: HBUKRIXHDPVNCJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.42, ALogP 4.09, HBA 7, HBD 1, PSA 107.48, QED 0.52
Compound (SMILES): C[C@@H](Oc1c(-c2cn[nH]c2)ccn2nc(NC3CCOCC3)nc12)C(F)(F)F
InChIKey: UHUGWSGAJCVKBW-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged wild-type full-length human CDK2 (1 to 298 residues)/FLAG-tagged human Cyclin E1 (1 to 410 residues) extracted from baculovirus infected Sf21 cells using ULight-labeled eIF4E-binding protein-1 as substrate incubated for 60 mins in the presence of ATP by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 396.37, ALogP 3.04, HBA 7, HBD 2, PSA 89.36, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4cc(C5CCC5)[nH]n4)cn3n2)cc1F
InChIKey: JJNDYWVSOBGLHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 459.49, ALogP 3.83, HBA 6, HBD 3, PSA 117.07, QED 0.36
Compound (SMILES): CCOc1ccc2nc(-c3ccc4ncn(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2c1
InChIKey: KUDHZZPIBNJRIP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 462.46, ALogP 4.94, HBA 7, HBD 0, PSA 71.17, QED 0.36
Compound (SMILES): CC(C)CNC(=O)NC[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UOEQPIMAKOFTGI-CTMKWTHOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 554.86, ALogP 7.28, HBA 3, HBD 3, PSA 78.43, QED 0.34
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCc2cn(CCCCCCCn3c(=O)c(-c4ccc(Cl)cc4Cl)cc4cnc(NC5CC5)nc43)nn2)C(C)(C)C)cc1
InChIKey: LCVCBGRKEHWDID-NOGTXGGDSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to CM5 chip-immobilized recombinant PAK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 1011.09
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCNCC3)C2=O)C(=O)N1
InChIKey: PMZFUWXTXQRRQU-AWEZNQCLSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to wild type GST-tagged human CRBN by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.39, ALogP 0.46, HBA 5, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C(CCN1CCCC1)Nc1nc2ccc(Br)cc2s1
InChIKey: GWPKKIOFPPGDMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 354.27, ALogP 3.48, HBA 4, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6ccc(F)cc6)CC5)C4)ccc23)c1
InChIKey: QAYJYFPPKKVNAD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 716.32, ALogP 6.62, HBA 6, HBD 3, PSA 101.62, QED 0.16
Compound (SMILES): Fc1ccc2[nH]cc(Nc3nc4cc(C5CCCC5)ccc4[nH]3)c2c1
InChIKey: UAYMJWWDGVXSJC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 334.4, ALogP 5.58, HBA 2, HBD 3, PSA 56.5, QED 0.46
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2CCCO2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: OKEPTOCYYOYGHV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 421.48, ALogP 4.34, HBA 6, HBD 1, PSA 77.85, QED 0.52
Compound (SMILES): NC1COCC12CCN(c1nc3ccc(Sc4cccc(NC(=O)c5c(O)nc6ccccn6c5=O)c4Cl)nc3s1)CC2
InChIKey: NKLCQSKDYFDDAJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 636.16, ALogP 4.41, HBA 12, HBD 3, PSA 147.97, QED 0.25
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ncc(F)cc23)c1
InChIKey: NUYDIWXGJABCNI-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 incubated for 50 mins by FLIPR Ca2+ flux assay
Measurement: EC50 = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 299.35, ALogP 3.04, HBA 3, HBD 2, PSA 49.94, QED 0.69
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCC(=O)NCCOCCOCCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)n2CCN1CCOCC1
InChIKey: AASHVZMMMNLRQQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1065.19
Compound (SMILES): COC(=O)c1ccc(-n2cc(C(Cc3ccccc3)n3cc(OC)c(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)nn2)cc1
InChIKey: GRJYBDUBUXRTCX-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 642.5, ALogP 5.61, HBA 11, HBD 0, PSA 118.95, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)n2)c2ccccc21
InChIKey: GXIGXHWUVJEJPY-VPYROQPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.69, ALogP 5.57, HBA 9, HBD 2, PSA 113.85, QED 0.27
Compound (SMILES): CC(=O)N(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NCCc2c[nH]c3ccccc23)CCNC1
InChIKey: QUOUBSKMLIAEFX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.65, ALogP 1.23, HBA 8, HBD 5, PSA 155.58, QED 0.2
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(S(=O)(=O)C5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIKey: HEYZKXFKHWPTHI-LQJZCPKCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 658.83, ALogP 3.83, HBA 10, HBD 3, PSA 152.67, QED 0.22