lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nc(C)ccc3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: ZISMELZKXJAUJO-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 751.81, ALogP 4.33, HBA 12, HBD 2, PSA 150.43, QED 0.28
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: LSHPYOPNMOPGEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 518.58, ALogP 6.27, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: NFKXMOQNMWNFQO-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 449.54, ALogP 2.6, HBA 7, HBD 2, PSA 113.14, QED 0.54
Compound (SMILES): C=CC(=O)N1CCc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)ccc2C1
InChIKey: UHKYETZWNCDIHN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 544.62, ALogP 5.04, HBA 7, HBD 1, PSA 115.71, QED 0.3
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cnn(c1)CCCCC(=O)N2
InChIKey: QBSRFYMGIBTAGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 3.21, HBA 9, HBD 2, PSA 100.44, QED 0.59
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: ZCYVHRJTZKPWLB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1
InChIKey: HFCSMQAOVWXDEK-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.56, ALogP 4.82, HBA 6, HBD 1, PSA 49.22, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4occc4c3)[nH]2)cc1
InChIKey: UTFCNHCLOGQHOY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 451.49, ALogP 4.59, HBA 5, HBD 4, PSA 126.04, QED 0.28
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3Sc3cccnc32)cc1F
InChIKey: AFPSZNDLDYDGQB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.46, ALogP 4.42, HBA 5, HBD 2, PSA 57.26, QED 0.61
Compound (SMILES): CSc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1
InChIKey: DGWRWHPVQMPIRR-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 398.51, ALogP 4.46, HBA 4, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(C1CC1)CC2
InChIKey: LMCSJLCAXYWGAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 459.55, ALogP 3.72, HBA 7, HBD 1, PSA 95.5, QED 0.62
Compound (SMILES): Cc1cc(F)ccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cn1
InChIKey: PUDDLWJQVDKFAK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.54, ALogP 4.63, HBA 5, HBD 2, PSA 108.47, QED 0.39
Compound (SMILES): COc1ccccc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: QIIRMILSVOZZEK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 673.72, ALogP 5.96, HBA 8, HBD 2, PSA 116.34, QED 0.19
Compound (SMILES): C[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIKey: YXQZOBMIDYHXDB-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 380.27, ALogP 4.4, HBA 3, HBD 2, PSA 67.2, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccc(Cl)c(Cl)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GYRAYYVLNSXHDQ-TWJPYQOISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 671.62, ALogP 7.14, HBA 6, HBD 1, PSA 77.1, QED 0.2
Compound (SMILES): NCCCCn1c(CCc2c[nH]c3ccccc23)nnc1SCc1cccc(Cl)c1
InChIKey: RAAGIIINIWTFPW-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 2734 nM (pChEMBL 5.559999942779541)
Descriptors: MW 440.02, ALogP 5.23, HBA 5, HBD 2, PSA 72.52, QED 0.26
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3)ccn2)cn1)NO
InChIKey: FZEGZCNTNPTQMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 549.03, ALogP 6.49, HBA 7, HBD 4, PSA 130.4, QED 0.09
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C)c4n3)cc2)CC1
InChIKey: CYNUJAPHUAXRJW-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.42, ALogP 2.46, HBA 6, HBD 1, PSA 49.22, QED 0.8
Compound (SMILES): N[C@@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: NKOSKXJRVWVXRI-SNVBAGLBSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.1, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)N2CCN(C(=O)c3ccc(CNc4n[nH]c5cccc(Cl)c45)cc3)CC2)ccc1Cl
InChIKey: SPNNPZQUFHYMKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 577.47, ALogP 5.2, HBA 5, HBD 3, PSA 110.43, QED 0.26
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MMYMBDDAJVFJNW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain membrane MAGL preincubated for 30 mins followed by TAMRA-FP addition and measured after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 334.39, ALogP 3.94, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): C[C@@H](NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1
InChIKey: WJHUWVHBPNTSEV-SECBINFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 404.16, ALogP 5.8, HBA 1, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3cccc(F)c3)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: XWNXDOGPNIJJND-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(Nc2cnn(CC#N)c2)n1
InChIKey: QKOISOLMCORKMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 482.55, ALogP 3.3, HBA 10, HBD 1, PSA 121.73, QED 0.43
Compound (SMILES): Cc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: BNESJBZBRJSCLR-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.51, ALogP 3.02, HBA 8, HBD 2, PSA 111.19, QED 0.49
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: PHUISEKVAUMFMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 286.33, ALogP 1.7, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1
InChIKey: BOYBZLOHRCHTSE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): CN(O)C(=O)CSC(c1ccc(OCCCCCCN2C(=O)c3ccccc3C2=O)cc1)P(=O)(O)O
InChIKey: KKTRNDWKNMCAEZ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR extracted from Escherichia coli M15 using DXP as substrate by NADPH consumption based photometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.54, ALogP 3.68, HBA 7, HBD 3, PSA 144.68, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (142 to 552 residues)(unknown origin)
Measurement: IC50 = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Competitive inhibition of [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as magnitude of inhibition fall in presence of R-mTFD-MPAB at 3 to 30 uM
Measurement: IC50 >= 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccccc5o4)C3)nc2C(N)=O)cn1
InChIKey: XMBXLTYRIULCAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 390.41, ALogP 1.8, HBA 9, HBD 2, PSA 127.99, QED 0.53
Compound (SMILES): CCc1nc(C2CC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: PZXRDMDFHGNQPT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 555.65, ALogP 7.4, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)NC3CC4(CCN(c5ccc(C#N)c(C(F)(F)F)c5)C4)C3)cc2)cc1
InChIKey: WOFNPRCMIWPDEX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor W742L mutant (unknown origin) transfected in HEK293 cells co-transfected with ARR2PB-pGL-basic plasmid preincubated with compound for 30 mins followed by R1881 addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 159.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.52, ALogP 5.9, HBA 4, HBD 1, PSA 79.92, QED 0.48
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: FTRZTHFGTILUPE-FIBGUPNXSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor assessed as inhibition constant incubated for 60 mins
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.97, ALogP 5.19, HBA 4, HBD 1, PSA 55.56, QED 0.51
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4ccc(Cl)cn4)c3)n(-c3ccncn3)c2C1
InChIKey: NEDSLDQORYULFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.88, ALogP 4.2, HBA 7, HBD 0, PSA 86.03, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCN(CC)CC4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: JCOOOZWTNPJFTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 V561M mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 542.47, ALogP 5.55, HBA 8, HBD 3, PSA 94.65, QED 0.3
Compound (SMILES): Cc1c(F)cc(-c2ccn3nc(N)nc3c2)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1
InChIKey: JBHRNPLTGWTGHX-HXUWFJFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal His-GST-tagged human RIPK1 (1 to 324 residues) extracted from baculovirus Sf9 cells incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 453.91, ALogP 3.93, HBA 6, HBD 3, PSA 105.54, QED 0.41
Compound (SMILES): Cc1cc(B(O)O)ccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: VALIJRIHQBUWRV-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 529.38
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)Nc3cc(Cl)cc(NS(C)(=O)=O)c3)sc2C)nc1
InChIKey: IDMVMOQZTZKNKS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.98, ALogP 4.79, HBA 6, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4ccccc4)CC3)C2=O)c(F)c1
InChIKey: GGHHBBWOROYLRJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 7373.2 nM (pChEMBL 5.130000114440918)
Descriptors: MW 488.56, ALogP 3.79, HBA 5, HBD 2, PSA 76.12, QED 0.41
Compound (SMILES): C/C(=N\Nc1nc(C)c[se]1)c1cccc([N+](=O)[O-])c1.Cl
InChIKey: JQNTWNIGXQSVQZ-KYIGKLDSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L using Z-FR-AMC as substrate measured after 30 mins
Measurement: IC50 = 1338 nM (pChEMBL 5.869999885559082)
Descriptors: MW 323.21
Compound (SMILES): C[C@@](O)(CS(N)(=O)=O)c1ccc(F)c(-c2nnn(Cc3cc(OC(F)(F)F)ccc3F)n2)c1
InChIKey: PUPYHRCTLUFTAC-QGZVFWFLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO-K1 cells preincubated for 3 mins followed by incubation under ventricular condition at sinus rate at 1 Hz with -100 mV holding potential for 25 sec by automated Qpatch electrophysiological recording
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.41, ALogP 2.06, HBA 8, HBD 2, PSA 133.22, QED 0.48
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: TXNPZIGQKJSGPU-PTNGSMBKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.47, ALogP 5.13, HBA 6, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(c2ccccc2)C2CCCC2)n1
InChIKey: TUYGXEBBAKAFCW-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.49, ALogP 4.17, HBA 5, HBD 2, PSA 75.6, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)ncc1-c1cncnc1
InChIKey: MBLMDRALAJFDEF-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 600.68, ALogP 4.84, HBA 10, HBD 1, PSA 137.23, QED 0.28
Compound (SMILES): CCC(CC)C(=O)N1Cc2ccc(-c3ccccc3C(=O)O)cc2C1
InChIKey: OFGNBSABMKCJOJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.42, ALogP 4.33, HBA 2, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc2[nH]ccc2c1
InChIKey: CKKSKXVHEIALIP-QHHAFSJGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCN1Cc2cc(OC)c(OC)cc2-c2cccc(Nc3ncnc4c3nnn4Cc3ccccc3)c21
InChIKey: LWSBAEMOSPRVEJ-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by MST analysis
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 493.57, ALogP 5.04, HBA 9, HBD 1, PSA 90.22, QED 0.34
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(C[C@@H]4CCC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)OC4)CC3)C2=O)C(=O)N1
InChIKey: YPHNRJJXIRMLCD-KYKDEUJJSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes preincubated for 5 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 821.03, ALogP 7.21, HBA 8, HBD 2, PSA 111.65, QED 0.2
Compound (SMILES): NS(=O)(=O)c1nc2cc(F)ccc2s1
InChIKey: LZNKKOCFXVIUIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA IV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 232.26, ALogP 1.08, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIKey: PTCNBPAIFJQCIA-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 382.49, ALogP 3.74, HBA 5, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: BLOYMTYODPJJPK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 367.47, ALogP 3.32, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1cc(CN2CCC(c3cnc(Nc4cccc(C(F)(F)F)c4)nc3N[C@H]3CC[C@H](O)CC3)CC2)no1
InChIKey: RCXCGTJDGXBBPK-JKIUYZKVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 530.6, ALogP 5.63, HBA 8, HBD 3, PSA 99.34, QED 0.36
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)C2
InChIKey: ZSTLRPBYQLYAIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 487.48, ALogP 4.07, HBA 7, HBD 1, PSA 95.5, QED 0.58
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)NC3CCNC3)c2)c1)Nc1cccc2ccccc12
InChIKey: SUJZBDPVHKKEAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.51, ALogP 3.76, HBA 5, HBD 4, PSA 100.08, QED 0.38
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5ncncc45)cn2)C3)cn1
InChIKey: AJRXGUYTSGBXDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 424.51, ALogP 3.56, HBA 7, HBD 0, PSA 67.27, QED 0.49
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(OC4CC4)ccn23)n1
InChIKey: HXQKDULUOFXHDI-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 353.4, ALogP 2.66, HBA 6, HBD 2, PSA 63.48, QED 0.74
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: NGUBNEXUYBRJLZ-LJDVJVEBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 814.08, ALogP 2.61, HBA 7, HBD 8, PSA 202.83, QED 0.04
Compound (SMILES): CN(Cc1ccc(F)cc1)c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: KDWGKSOICOZLTH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor W741C mutant in human PC-3 cells transfected with ARR2PB-Luc by Dual-Luciferase Reporter assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.3, ALogP 4.59, HBA 3, HBD 0, PSA 33.45, QED 0.51
Compound (SMILES): CNCCN1CC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1=O
InChIKey: RFZOZJNSUUHSGE-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins in presence of forskolin by TR-FRET assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.9, ALogP 3.06, HBA 6, HBD 2, PSA 100.36, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: DBOYEJSMKQTOQV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 3449 nM (pChEMBL 5.460000038146973)
Descriptors: MW 617.75, ALogP 7.68, HBA 9, HBD 4, PSA 156.43, QED 0.06
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc2c(c1)C(=O)OC2
InChIKey: IMFRIUMTTIINNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 259.23, ALogP 0.05, HBA 6, HBD 2, PSA 109.86, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2cc1OC.Cl
InChIKey: GWQHECKEBCQXCQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.21, ALogP 4.7, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OC)nc2N1C1CCCC1
InChIKey: QNEJGBFLXKCARJ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 514.07, ALogP 4.14, HBA 8, HBD 1, PSA 77.07, QED 0.62
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)nn3)cc2)cc1
InChIKey: SBQJLLWAAWPJEA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 781.85, ALogP 3.6, HBA 12, HBD 4, PSA 196.96, QED 0.07
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cncs4)CC3)C2)C1
InChIKey: NCYOUADTKUWCOI-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Modulatory activity at M2 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 3.48, HBA 7, HBD 0, PSA 61.8, QED 0.72
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Cl)cc5ncccc45)cn2)C3)cn1
InChIKey: PASMEOAYVQQMRT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 458.95, ALogP 4.21, HBA 7, HBD 0, PSA 67.27, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(Cc2ccccc2)C1
InChIKey: HNOCXVZGMZEJFD-BQYSROJOSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 677.71, ALogP 4.73, HBA 6, HBD 3, PSA 136.48, QED 0.29
Compound (SMILES): c1ccc(CN2CCCC[C@H]3NCC[C@H]32)cc1
InChIKey: MVQSUYJXDXHSTL-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT receptor (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCC4)n3)cs2)c1
InChIKey: SLIYBRFTFVKLHK-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.56, ALogP 3.34, HBA 7, HBD 2, PSA 92.15, QED 0.62
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CC4CC3CO4)cc2)ncc1Br
InChIKey: WPUABHBQHPDRNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509.36, ALogP 3.44, HBA 7, HBD 3, PSA 122.47, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)NO
InChIKey: ZNECSSTUELAIMK-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.51, ALogP 1.95, HBA 7, HBD 3, PSA 120.44, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC.Cl
InChIKey: ODTBDNIYEJRTED-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.2, ALogP 4.29, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): Cc1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1C
InChIKey: SJPFMKYCGAAXGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.84, ALogP 3.95, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CN1CCC[C@@H](Nc2ccc(-c3ccc(C(F)(F)F)cc3O)nn2)C1
InChIKey: CDQFNDRUBJQABO-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of TNF-alpha secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.36, ALogP 3.37, HBA 5, HBD 2, PSA 61.28, QED 0.89
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3F)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: JMKFFZBSDAXBST-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NC[C@@H](F)[C@H](O)c1ccc(Cl)cc1
InChIKey: GPXNCTKGLKXRLY-DYESRHJHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 471.89, ALogP 3.88, HBA 6, HBD 3, PSA 105.54, QED 0.4
Compound (SMILES): CN(C)CCc1c(Cl)[nH]c2ccccc12
InChIKey: ORJJCPQPVRBNLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 190.68 nM (pChEMBL 6.71999979019165)
Descriptors: MW 222.72, ALogP 2.93, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(Br)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: LZFSLTABYMZOPC-DHRITJCHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 185.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 531.4, ALogP 2.51, HBA 10, HBD 1, PSA 143.17, QED 0.29
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): Cn1c(CCCCCCC(=O)NO)nc2ccc(N(CCCl)CCCl)cc21
InChIKey: APHWIQRVBXCQBA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.37, ALogP 3.86, HBA 5, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCNCC2)CC1
InChIKey: FWMSQWKYWWGJGB-SAABIXHNSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.49, ALogP 4.42, HBA 6, HBD 4, PSA 82.1, QED 0.56
Compound (SMILES): CC(C)c1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: MHGAPOLYXQLOEW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 337.36, ALogP 3.31, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: RKKPNZYFLFQMJO-NEWSRXKRSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP in cryopreserved sandwich-cultured human hepatocytes by measuring reduction in TCA biliary clearance using taurocholic acid as substrate
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 541, ALogP 6.15, HBA 7, HBD 3, PSA 143.65, QED 0.32
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5nnc(C)o5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: JLTQXONIAFXGAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human CHK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.64, ALogP 3.15, HBA 13, HBD 2, PSA 143.26, QED 0.27
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1
InChIKey: UIHAZIPHVXFOCM-HCGLCNNCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 517.64, ALogP 6.32, HBA 6, HBD 3, PSA 73.31, QED 0.4
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccccc1
InChIKey: HOMAEHYEVPQTAU-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 155.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 553.62, ALogP 4.36, HBA 9, HBD 1, PSA 115.77, QED 0.26
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: DDRIFTNGNPGFOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 604.7, ALogP 5.17, HBA 11, HBD 2, PSA 109.67, QED 0.29
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(Cl)cc(Cl)c5)ncc34)cc2)CC1
InChIKey: JMRIGNFFTUDKBL-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 565.55, ALogP 6.37, HBA 7, HBD 2, PSA 69.45, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(O[C@@H]2CCOC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: OQLTWEPKPNGOAG-GOSISDBHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 621.48, ALogP 6.3, HBA 10, HBD 2, PSA 121.13, QED 0.18
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-CRAIPNDOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc3)n2)cn1
InChIKey: DVCWSJRTEYLHAI-CDZUIXILSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells 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 = 559 nM (pChEMBL 6.25)
Descriptors: MW 638.82, ALogP 3.84, HBA 10, HBD 3, PSA 134.66, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)cc1OC
InChIKey: DXQUFCCACXADTO-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 427.46, ALogP 4.63, HBA 6, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): COc1nc(-c2nc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: PQCQHRREKFOKHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.39, ALogP 2.09, HBA 8, HBD 1, PSA 112.05, QED 0.67
Compound (SMILES): CC1(F)CN(C(=O)Cn2cnc3c(c(-c4ccc(F)c(Cl)c4)cn3C3CC3)c2=O)C1
InChIKey: NULHGWQIRTXKAY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Positive allosteric modulation of human GluN2C receptor expressed in oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.86, ALogP 3.56, HBA 5, HBD 0, PSA 60.13, QED 0.63
Compound (SMILES): CCCNNC(=O)c1cnc(NCCNCc2ccc(-c3cccc(-c4ccccc4)c3C)nc2OC)cn1
InChIKey: NCSPHGFJEVIMLR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 2152 nM (pChEMBL 5.670000076293945)
Descriptors: MW 525.66, ALogP 4.37, HBA 8, HBD 4, PSA 113.09, QED 0.15
Compound (SMILES): Fc1ccc(CN2CCC3(CC2)CC(c2ccc4[nH]ccc4c2)CCO3)cc1
InChIKey: IDERUADRVKPHQB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.49, ALogP 5.24, HBA 2, HBD 1, PSA 28.26, QED 0.68