lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: OFCCVBPPOOJZNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 45220 nM (pChEMBL 4.340000152587891)
Descriptors: MW 580.95, ALogP 7.14, HBA 8, HBD 3, PSA 114.2, QED 0.17
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5[nH]ncc5n4)CC3)cc2[nH]c1=O
InChIKey: QJULBGPNAODEGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 389.46, ALogP 2.08, HBA 6, HBD 2, PSA 93.8, QED 0.56
Compound (SMILES): NC(=O)CC[C@H](NC(=O)Nc1ccc(Oc2nc(N)nc3[nH]ccc23)cc1)C(=O)O
InChIKey: JRCJVKHSFRHZPE-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 16480 nM (pChEMBL 4.78000020980835)
Descriptors: MW 413.39, ALogP 1.17, HBA 7, HBD 6, PSA 198.34, QED 0.32
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: BOQPXRHJHNSYKB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 572.39, ALogP 5.54, HBA 6, HBD 0, PSA 75.36, QED 0.31
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc5[nH]ccc5c4)cc3c2n1-c1ccc(F)cc1
InChIKey: KIUQGEQZQMVVEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 392.44, ALogP 6.17, HBA 3, HBD 1, PSA 46.5, QED 0.38
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: WTVFZRPRTQTPHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 448.61, ALogP 4.76, HBA 6, HBD 1, PSA 61.6, QED 0.4
Compound (SMILES): Nc1nc(NC2CCN(C3CCCN(Cc4ccccc4)C3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: DCNWRYIFSYUHCI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor transfected in CHO cell membranes incubated for 60 mins and measured by by scintillation counting assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.65, ALogP 4.47, HBA 9, HBD 2, PSA 96.34, QED 0.41
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIKey: ZODICFXFVWCCEB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 572.05, ALogP 8.42, HBA 5, HBD 1, PSA 50.38, QED 0.19
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2cc[nH]c2n1
InChIKey: QZKNFGBNZBZFQT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471.52, ALogP 4.47, HBA 8, HBD 2, PSA 101.6, QED 0.42
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(Oc3cnoc3-c3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: HIQQQFUGTZHBFJ-BQYQJAHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by SpectraMax 340 microplate reader Analysis
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 428.4, ALogP 5.91, HBA 6, HBD 1, PSA 115.7, QED 0.22
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/C(=O)N2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: IIQCLQUEAWSSHO-VXBHPOKISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 832.92, ALogP 3.54, HBA 12, HBD 2, PSA 189.19, QED 0.13
Compound (SMILES): COc1cccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)c1
InChIKey: FNFOTRBMKLHQAQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 5605 nM (pChEMBL 5.25)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5nc(C(F)(F)F)[nH]c5n4)CC3)cc2[nH]c1=O
InChIKey: IRUQIRGVTCDGBO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 457.46, ALogP 3.1, HBA 6, HBD 2, PSA 93.8, QED 0.49
Compound (SMILES): CCN1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: XYUYDYYDXPHTQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 20580 nM (pChEMBL 4.690000057220459)
Descriptors: MW 332.47, ALogP 2.57, HBA 5, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(CCCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)NCCCn1ccnc1
InChIKey: KRSSJKRLSFSRFF-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 464.59, ALogP 3.99, HBA 6, HBD 1, PSA 85.99, QED 0.34
Compound (SMILES): COc1ccc(-c2cn3ccc(NCCCN4CCOCC4)cc3n2)c(OC)c1
InChIKey: FADLEZWSDYWOHB-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.49, ALogP 3.15, HBA 7, HBD 1, PSA 60.26, QED 0.59
Compound (SMILES): c1ccc2c(-c3ccc4n[se]nc4c3)c[nH]c2c1
InChIKey: TWAZFNIRSNDUNZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in Escherichia coli BL21-DE3 rosetta cells at pH 6.5 potassium phosphate buffer using L-tryptophan as substrate measured after 15 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.21
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)c2cccnc2)CCN31
InChIKey: JNUGLHSNTDARIR-XLIONFOSSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 562.6, ALogP 5.7, HBA 7, HBD 1, PSA 83.48, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: OGQDNGLKSDCLQV-OZFDHOBGSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of [125I]R3/I5 from human RXFP3 expressed in CHO-K1 cells membrane assessed as inhibition constant incubated for 1 hr by microplate scintillation counting analysis
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2622.09
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccccc2CN2CCC2)c2cc[nH]c12
InChIKey: PTRHSKPBSBCCJO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.43, ALogP 2.64, HBA 4, HBD 2, PSA 56.82, QED 0.72
Compound (SMILES): CN(C)c1nc2cc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2o1
InChIKey: GAKRYJBSPALOIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 2216 nM (pChEMBL 5.650000095367432)
Descriptors: MW 411.47, ALogP 1.42, HBA 10, HBD 0, PSA 92.88, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PUELGZQCDVYIIV-QVKLTZRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOP (unknown origin)
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 618.69, ALogP -0.47, HBA 8, HBD 8, PSA 225.97, QED 0.11
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1[C@H]1CC[C@H](N(C)C)CC1
InChIKey: HKVDGHORAFFDCH-IYARVYRRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 469.42, ALogP 6.62, HBA 5, HBD 1, PSA 54.18, QED 0.37
Compound (SMILES): Cc1cc2ccc(Cn3c(C(=O)N(C)c4ccccn4)nn(C)c3=O)cc2nc1N
InChIKey: NBMIYYUBFUEGEM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.45, ALogP 1.74, HBA 8, HBD 1, PSA 111.93, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c2cc(O)ccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: PEACRAFRKBEKGO-BSBUPZNOSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1496.69
Compound (SMILES): COc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIKey: KJGCIPUFCNTHLB-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 353.18
Compound (SMILES): N#Cc1cccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: HMGBYDQWLORWEL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 394.43, ALogP 4.14, HBA 4, HBD 1, PSA 82.01, QED 0.57
Compound (SMILES): NC(=O)c1csc2ncn(Cc3nnn(C[C@H](O)c4cc5cc(F)ccc5o4)n3)c(=O)c12
InChIKey: MJZFLVZBZCNKDO-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in human HEK293 cells assessed as reduction in AITC-induced calcium influx incubated for 10 mins by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.43, ALogP 1.21, HBA 11, HBD 2, PSA 154.95, QED 0.39
Compound (SMILES): CC(C)n1cnc(-c2ccccc2Nc2nc(Nc3ccc(N(C)C4CCN(C)CC4)cc3)ncc2Cl)n1
InChIKey: DLWHRCMCNLYHGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.1, ALogP 5.99, HBA 9, HBD 2, PSA 87.03, QED 0.29
Compound (SMILES): CN1CCN(C(=O)OCc2ccccc2)C(c2cccc(N3CCN(C4CCCC4)CC3)c2)C1
InChIKey: XNPKGZXYOLQKNS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 462.64, ALogP 4.38, HBA 5, HBD 0, PSA 39.26, QED 0.66
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C(C)(C)C)C4)ncnc3s2)cnc1OC
InChIKey: CHDZLQMUBHSKHA-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.56, ALogP 3.83, HBA 8, HBD 1, PSA 89.47, QED 0.64
Compound (SMILES): O=C1C(P(=O)(O)O)CC(O)N1O
InChIKey: CGWBGDOPBYWJKZ-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 197.08, ALogP -1.53, HBA 4, HBD 4, PSA 118.3, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: PPLPLBVUEJOBPI-QZCIJFHVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 1031.16
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(OCc2ccccc2)cc1
InChIKey: VXWHBSKDVGKARU-BHSUFKTOSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 621.73, ALogP 2.86, HBA 9, HBD 5, PSA 169.44, QED 0.14
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)NC3CCCCC3)CC2C)s1
InChIKey: KXQNAXRNYIBFFD-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.56, ALogP 2.06, HBA 6, HBD 2, PSA 77.57, QED 0.77
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: LAHYYLXFCBPDDW-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 395.43, ALogP 4.48, HBA 4, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Oc2ncccn2)c1
InChIKey: HKFMFNDRXJZJBV-VMPITWQZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.22, ALogP 2.52, HBA 5, HBD 0, PSA 78.15, QED 0.61
Compound (SMILES): Cc1[nH]c2nnc(C)n2c(=O)c1CC(=O)Nc1ncc(Cc2ccccc2F)s1
InChIKey: DKCQZXASVNYNLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 > 49500 nM (pChEMBL 4.304999828338623)
Descriptors: MW 412.45, ALogP 2.4, HBA 7, HBD 2, PSA 105.04, QED 0.52
Compound (SMILES): Cc1cn([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c2nc(N)[nH]c(=O)c12
InChIKey: GVQDDXDXVYQIHM-NAGRZYTCSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 687.46, ALogP -1.43, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: CUEHDGXRMAWGBL-NSONYEDRSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1209.3
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2cccc(C#N)c2)C1
InChIKey: QFSBWUSFOHGJFJ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.51, ALogP 3, HBA 6, HBD 0, PSA 65.16, QED 0.66
Compound (SMILES): O=S1(=O)CC=Cc2cc(I)ccc2O1
InChIKey: CFQZPGAFUFFJDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 322.12, ALogP 2.03, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)[C@H]2C[C@@H](c3cccc(Cl)c3)CN2)CC1
InChIKey: LUHDJLJDTWRZTJ-IEBWSBKVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant C-terminal FLAG-tagged human HDAC2 expressed in baculovirus-infected Sf9 cells measured for 2 hrs by fluorescence-based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.89, ALogP 2.4, HBA 5, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): Cn1c(-c2ccc(S(N)(=O)=O)cc2)nc2ccccc21
InChIKey: UZBPCVPOPGJNCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 287.34, ALogP 1.89, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3C(=O)CC[C@H]3C(F)(F)F)nc1-2
InChIKey: OGAXEWUVZAHJHG-HOCLYGCPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.43, ALogP 2.45, HBA 6, HBD 1, PSA 93.69, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CTYCHVAQTAKLIC-AFPATDHQSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1430.77
Compound (SMILES): C[C@]12CCC=C(CO)C1=CC1C(C2)OC(=O)C1CNCCOCCOCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: VMBHQMWJBOCEEM-ICJUCTAASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 757.86, ALogP 2.77, HBA 10, HBD 3, PSA 163.39, QED 0.16
Compound (SMILES): C#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCC2
InChIKey: KAOPXCMAXSVSMC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor measured by radioligand-based affinity assay
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 292.34, ALogP 2.92, HBA 4, HBD 1, PSA 57.37, QED 0.82
Compound (SMILES): O=C(Nc1ccn(-c2ccc(F)nc2)n1)C1(c2ccccc2F)CC1
InChIKey: ZSBQCAFIVMPZNI-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(N5CC6CNCC6C5)cc4c3)n2)cc1C(F)(F)F
InChIKey: QZAJKFYDPRILPN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 562.6, ALogP 3.74, HBA 7, HBD 2, PSA 92.15, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Oc4cccc5c4C(=O)CC5)c4ccccc4n3)cc2)CC1
InChIKey: WPJBPPULKVPQHK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.56, ALogP 5.05, HBA 7, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): CCN(c1ccccc1)c1c(-c2ccn(C)n2)nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1O
InChIKey: RRYVYZHEAMSLAW-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 520.54, ALogP 4.35, HBA 8, HBD 2, PSA 107.61, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)CC1
InChIKey: VUUCDNZACXXJSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 429.5, ALogP 3.73, HBA 7, HBD 2, PSA 74.49, QED 0.6
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C1
InChIKey: PMXJKTZZNXKQDL-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate preincubated for 2 hrs and measured after 2 hrs in presence of SOS1-GppNHp mixture by BODIPY fluorescence based PHERAstar plate reader analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 566.01, ALogP 4.57, HBA 7, HBD 0, PSA 90.09, QED 0.25
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NCC3CC34CCN(CC3CCCCC3)CC4)nn2)c1
InChIKey: UVCHETWFSHFZKO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.01, ALogP 6.03, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YYWKOPKAOVRLBU-LCRLSUSQSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 3091.55
Compound (SMILES): O=C1CCC(C(=O)Nc2nc3cc(Oc4ccc(F)c(NC(=O)Cc5cccc(OC(F)(F)F)c5)c4)c(F)cc3s2)C1
InChIKey: GWTRNSRSBPFARD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant human wild type partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 605.54, ALogP 6.75, HBA 7, HBD 2, PSA 106.62, QED 0.22
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: KRTFGRDXCFYARD-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 514.62, ALogP 1.82, HBA 6, HBD 4, PSA 142.7, QED 0.31
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N4CCCCC4)cc3)c2)CC1
InChIKey: MOELSZKVASBEJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 602.75, ALogP 7.62, HBA 5, HBD 1, PSA 74.35, QED 0.26
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(-c4ccco4)ccc3F)ccc21
InChIKey: DQVQISCWASJYEK-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 25170 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.43, ALogP 3.8, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1cc(Nc2nc(Oc3cccc4c3C(=O)CC4)c3cc[nH]c3n2)ccc1N1CCN(CC2CC2)CC1
InChIKey: NMDXBHJUTQVFIL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 508.63, ALogP 5.46, HBA 7, HBD 2, PSA 86.38, QED 0.34
Compound (SMILES): CCOC(=O)Nc1cc(F)c(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIKey: DLTUKHNOWLHZDN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at Kv7.2 (unknown origin) assessed as shifting of voltage dependent activation to more negative potentials by SyncroPatch assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.32, ALogP 4.75, HBA 4, HBD 3, PSA 76.38, QED 0.51
Compound (SMILES): CC(=O)N1C[C@H](OCCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: KMZRRDOYGGTDJO-KZELWVORSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Competitive inhibition of 5-carboxyfluorescein-GPMQSpTPLNQ-OH binding to PLK1 PBD (371 to 603 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 822.85, ALogP -1.06, HBA 11, HBD 9, PSA 304.7, QED 0.05
Compound (SMILES): c1cc2oc(NC3CCCC3)nc2cc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XZYSHDIGSARJBF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 2816 nM (pChEMBL 5.550000190734863)
Descriptors: MW 451.53, ALogP 2.71, HBA 10, HBD 1, PSA 101.67, QED 0.62
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QRDGKQSDVDYEDD-WLLRZNNESA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1119.25
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(N2C=CNC2)nn1
InChIKey: BDJKTFMWGKPHJT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 cells
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.28, ALogP 1.54, HBA 6, HBD 3, PSA 107.45, QED 0.77
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(CCO)CC4)cc3)oc12
InChIKey: AYBAHAZDNKLZSP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 412.44, ALogP 1.99, HBA 8, HBD 3, PSA 106.61, QED 0.58
Compound (SMILES): O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCc1cc(O)on1)NS(=O)(=O)c1cccc(F)c1
InChIKey: KMTDYXZXIAITGX-VMPREFPWSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 deglutarylase activity (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 713.86, ALogP 2.92, HBA 8, HBD 7, PSA 190.48, QED 0.06
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIKey: GUALUQRNPAZLGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 478.52, ALogP 4.76, HBA 5, HBD 2, PSA 104.58, QED 0.32
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)/C=C/C(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: NVUXINMOHSPWBH-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 14390 nM (pChEMBL 4.840000152587891)
Descriptors: MW 558.62, ALogP 4.78, HBA 9, HBD 3, PSA 141.87, QED 0.14
Compound (SMILES): COc1cccc(F)c1-c1cc2c(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIKey: CYGUDLQPXJIGIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (1 to 346 residues) (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki <= 100 nM (pChEMBL 7)
Descriptors: MW 460.51, ALogP 3.78, HBA 6, HBD 2, PSA 86.38, QED 0.47
Compound (SMILES): Cn1cnc2ccc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)cc21
InChIKey: NIEGMNQMZGWIOB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.87, ALogP 4.96, HBA 7, HBD 1, PSA 77.63, QED 0.39
Compound (SMILES): Cc1ccc(COc2ccc(-c3ncc(C(=O)O)cn3)cc2C#N)cc1
InChIKey: UEFISHUYVAKAFJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.36, ALogP 3.6, HBA 5, HBD 1, PSA 96.1, QED 0.76
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1ccccc1F)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: OFZYQTCGQVEJNF-MHZLTWQESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 544.63, ALogP 3.53, HBA 4, HBD 2, PSA 98.82, QED 0.3
Compound (SMILES): COc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: DJHHJFCJDPLIQB-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 240.27, ALogP 2.71, HBA 4, HBD 2, PSA 62.83, QED 0.74
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccsc5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: NLRZQVLONYBEDE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 575.14, ALogP 4.66, HBA 9, HBD 2, PSA 102.2, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: OXXJZVWLYGJXOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 360.35, ALogP 0.83, HBA 5, HBD 2, PSA 134.84, QED 0.78
Compound (SMILES): COc1cccc(OC)c1-n1c(COC2CC2)nc(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c1O
InChIKey: LAFQKSCSHSGAGO-SFHVURJKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 491.54, ALogP 3.26, HBA 8, HBD 1, PSA 103.12, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc(C#N)c2)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: LVBOAZNKGRXPSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 432.49, ALogP 5.62, HBA 7, HBD 2, PSA 120.64, QED 0.42
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCc1ccc(F)cc1
InChIKey: ATIVVUSDXINRMQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 349.32, ALogP 3.43, HBA 5, HBD 1, PSA 96.1, QED 0.76
Compound (SMILES): O=C1CCCc2ccc(OCc3ccccc3)cc21
InChIKey: WGTDBZGNCWHCCL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 252.31, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): CC(C)=CC1CC(C)(CCO)Oc2c1c(=O)n(C)c1ncncc21
InChIKey: VIWTYRVHDJEJSX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.4, ALogP 2.3, HBA 6, HBD 1, PSA 77.24, QED 0.87
Compound (SMILES): CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(O)c1ccccc1
InChIKey: GSJITESRNGQNSL-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of Androgen receptor (unknown origin)
Measurement: EC50 = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.31, ALogP 2.82, HBA 4, HBD 1, PSA 84.64, QED 0.82
Compound (SMILES): COC(=O)c1nc(-c2ccco2)[nH]c(=O)c1O
InChIKey: VWBNQHUMVIKFAU-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 236.18, ALogP 0.52, HBA 6, HBD 2, PSA 105.42, QED 0.74
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(Oc4ccccc4)cc3)c2c1
InChIKey: QDUSLGQAINYUBF-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 331.33, ALogP 4.99, HBA 4, HBD 1, PSA 72.56, QED 0.57
Compound (SMILES): O=S1(=O)N=C(NCc2ccc(F)cc2)Nc2cc(Cl)ccc21
InChIKey: UYYGNDYVNFGMKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 339.78, ALogP 2.74, HBA 4, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2c(F)cccc2F)CC1
InChIKey: NRAPSBFDPCDWGT-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.32, ALogP 3.35, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): COc1cccc(C(=O)c2ccc3ccc(C(=O)O)ccc2-3)c1
InChIKey: MXDZTPJJLZSDRV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.32, ALogP 3.73, HBA 3, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): Cn1cnc(Cn2c(=O)nc(NC3=CC4CCOC4C=C3Cl)n(Cc3cc(F)c(F)c(F)c3)c2=O)n1
InChIKey: LORSPHJORSJQNK-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 usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.89, ALogP 1.88, HBA 10, HBD 1, PSA 108.86, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCC/C(=C\c4ccc(Cl)cc4)C3=O)cc2)c(N)c1
InChIKey: AAPPNUQZSZGSIF-CJLVFECKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.98, ALogP 5.69, HBA 3, HBD 2, PSA 75.43, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(Cn3c(C(=O)NC4CCN(C(C)C)CC4)cc4ccccc43)no2)s1
InChIKey: KMIXZGJLWLQPME-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.62, ALogP 5.32, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: PICXGYKGSIBXHE-GINKYGFXSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to CypA (unknown origin) assessed as inhibition constant by isomer specific proteolysis assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1217.65
Compound (SMILES): CCN(CC)Cc1cccc(CNC(=O)c2cccc(NC(=O)c3cccs3)c2)c1
InChIKey: RAYWEWGGWSDWQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 54970 nM (pChEMBL 4.260000228881836)
Descriptors: MW 421.57, ALogP 4.77, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@H](Cc1ccc(F)cc1)C2)c1ccccc1
InChIKey: KSQMGWVHHXRWKF-MVWVFHAYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 339.45, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C[C@]12CC[C@H](NC(=O)c3ccncc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIKey: JQTBLQBOBNNBKG-PQFRROSMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor transcriptional activity in human HEK293 cells measured after 24 hrs by Steady-Glo reagent based assay
Measurement: IC50 = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 492.67, ALogP 6.64, HBA 4, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): Nc1ccc(Oc2ccc(NC(=O)Nc3cccc(Br)c3)cc2)cn1
InChIKey: XYYNZLNHBMLTMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 399.25, ALogP 4.86, HBA 4, HBD 3, PSA 89.27, QED 0.58
Compound (SMILES): Cc1nc(NCC2CC2)nc2c1COCC21CCN(Cc2ccccc2F)C1
InChIKey: YMQILTXHLHBFSK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 382.48, ALogP 3.42, HBA 5, HBD 1, PSA 50.28, QED 0.86
Compound (SMILES): Nc1cccc(C(=O)c2ccccc2)c1
InChIKey: FUADXEJBHCKVBN-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to 15N-labeled recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as 1H/13N chemical shift perturbation by measuring dissociation constant by NMR titration analysis
Measurement: Kd = 709000 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 197.24, ALogP 2.5, HBA 2, HBD 1, PSA 43.09, QED 0.59