lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(C)(C)CN(C(=O)Cc1cnn(C)c1-c1ccccc1)C(C(=O)NC12CC(C)(C1)C2)c1cccc(F)c1
InChIKey: ZNUPKDRCUUGFKI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 532.66, ALogP 4.82, HBA 5, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): CCNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: GKHHWNHOXXWVQR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at LBP of Androgen receptor LBD (unknown origin) by PolarScreen competitive binding assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.29, ALogP 3.59, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC(OC)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: RKSRGURJDCESTA-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 for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 669.67, ALogP 2.32, HBA 12, HBD 2, PSA 150.43, QED 0.29
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC#N)CC2
InChIKey: LWOBQJUOSOZZLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 458.52, ALogP 3.08, HBA 8, HBD 1, PSA 119.29, QED 0.58
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1F)c1ccccn1
InChIKey: XKOKEPBUBSHXJH-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 263.3, ALogP 2.69, HBA 4, HBD 1, PSA 66.7, QED 0.93
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cc(C)cc(C)c2)n1
InChIKey: HYGYZJMVPQZEIX-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 337.43, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: PDHLSHPRWHXZMR-LBPRGKRZSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.45, ALogP 1.36, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): COc1nc2c(cc1Nc1nc(Nc3ccccc3S(C)(=O)=O)c3c(C#N)c[nH]c3n1)CN(C)CC2
InChIKey: XBSJGUYOAVUDIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 504.58, ALogP 3.11, HBA 10, HBD 3, PSA 148.92, QED 0.36
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c(C(=O)NCCCCCCC(=O)NO)nn(Cc3ccc(C(F)(F)F)cc3)c1-2
InChIKey: SFLZMIRXKYEFPZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 609.65, ALogP 6.17, HBA 7, HBD 3, PSA 122.28, QED 0.11
Compound (SMILES): Cl.O=C(C1CC1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: RLZPTUQEUMHBKH-OZYANKIXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 434.45, ALogP 3.59, HBA 7, HBD 1, PSA 77.63, QED 0.5
Compound (SMILES): C/N=C(/c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccc(-c2ccc(C#N)cc2)cc1OC(F)(F)F
InChIKey: ZDOBANOEWUXXEH-INKHBPHZSA-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
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 498.47, ALogP 6, HBA 7, HBD 1, PSA 106.98, QED 0.33
Compound (SMILES): O=c1c(NCCc2ccc(F)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: AZSYYTPNZDDRSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 344.77, ALogP 3.47, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cl.Cl.NOCC1(F)CCNC1
InChIKey: NCDLHOMTAFDKGC-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 134.15, ALogP -0.42, HBA 3, HBD 2, PSA 47.28, QED 0.5
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LQWSLZZOXIZEEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 by ELISA method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 448.46, ALogP 4.72, HBA 7, HBD 2, PSA 127.37, QED 0.24
Compound (SMILES): CCCCNC(=O)C(c1ccccc1Br)N(C(=O)Cn1cc(-c2ccccc2)nn1)c1ccc(Cl)cc1
InChIKey: WCRGWIVRTBEXOX-UHFFFAOYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to full length recombinant human BAG3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 580.91, ALogP 6.05, HBA 5, HBD 1, PSA 80.12, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCCOCc2cnnn2CCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: ONNPYNCKVAPGOW-BQFSGGQZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas (unknown origin)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 731.86, ALogP 0.47, HBA 10, HBD 5, PSA 219.74, QED 0.23
Compound (SMILES): O=S1(c2ccc(C(F)(F)F)cc2)=N[Se]c2cc(C(F)(F)F)ccc21
InChIKey: RONOCJQZNCZIRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 430.23
Compound (SMILES): O=C(NCC1Cc2ccccc2C1)c1c(-c2ccc(F)cc2F)nc2occn12
InChIKey: OOUFWMMQERBMSA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.39, ALogP 4.02, HBA 4, HBD 1, PSA 59.54, QED 0.57
Compound (SMILES): Cc1ccccc1C(C(=O)NC12CC(C)(C1)C2)N(C(=O)Cc1cnn(C)c1-c1ccccc1)C1CCCC1
InChIKey: HHHSLUFRMXMBKO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 510.68, ALogP 5.51, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1[C@@H]3COC[C@@H]31)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: YXYRZPXPNQSGFM-FCPZKWBCSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 740.93, ALogP 5.09, HBA 11, HBD 2, PSA 136.91, QED 0.26
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(C=O)=C[C@@](C)(COC(=O)c6ccc(Cl)cc6)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)OC(=O)c1ccc(Cl)cc1
InChIKey: PDANAINKAFUCSX-UPAHZGNGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 761.78, ALogP 10.2, HBA 6, HBD 1, PSA 106.97, QED 0.17
Compound (SMILES): COC(=O)c1cc(C(=O)c2ccccc2)n2cccc2c1
InChIKey: DJUBPHFUFHHNQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of TRPM2 channel (unknown origin) in doxycycline-inducible human HEK-293T cells assessed as inhibition of ADPR activated current by measuring inhibition rate at +80 mV to -80 mV at 1 uM by whole-cell patch clamp electrophysiology relative to control
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 279.3, ALogP 2.96, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): Cn1cc(CCN(CCc2ccc3nc[nH]c3c2)CC2CCC2)cn1
InChIKey: SZBFNLKFPCATFY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 337.47, ALogP 3.18, HBA 4, HBD 1, PSA 49.74, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccn1
InChIKey: YWMRJGWYRBBPFX-ZRRKCSAHSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.06, ALogP 6.22, HBA 3, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3\N(C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)[C@H]1c1cccc(Cl)c1Cl
InChIKey: HWDVPHCNAYDKIY-MFERNQICSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at Cav1.2 (unknown origin) stably expressed in HEK293 cells assessed as inhibition of LTCC current by Whole cell patch clamp assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 908.99, ALogP 10.14, HBA 8, HBD 2, PSA 109.21, QED 0.06
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccnc4)C3)N3CCN=C23)cc1
InChIKey: YZKBGHASNSJBRJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 136.86 nM (pChEMBL 6.860000133514404)
Descriptors: MW 432.48, ALogP 1.37, HBA 7, HBD 2, PSA 101.37, QED 0.55
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(C2CCN(C)CC2)c1
InChIKey: XWCHKZCLCJMANA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 563.69, ALogP 3.74, HBA 12, HBD 1, PSA 132.95, QED 0.32
Compound (SMILES): CC(=O)N/N=C1\CN(Cc2cnc(N)c(Cl)c2)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccccc1Br
InChIKey: MRYQDEOSGPYUGH-HDIKABABSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 562.86, ALogP 3.13, HBA 6, HBD 2, PSA 124.23, QED 0.52
Compound (SMILES): COc1cc(NC2=NC(=O)C3(CCc4ncccc43)c3cc(C(F)(F)F)ccc32)ccn1
InChIKey: YVNDZMAGSOMOTL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.41, ALogP 4.14, HBA 5, HBD 1, PSA 76.47, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1F)c1ncc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)o1
InChIKey: CDIQAQCHNYDQRM-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 RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 13835 nM (pChEMBL 4.860000133514404)
Descriptors: MW 434.45, ALogP 5.85, HBA 5, HBD 1, PSA 72.95, QED 0.43
Compound (SMILES): Cc1[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc2c1C(C)c1c(Cl)ccc(F)c1Cl
InChIKey: FEQNECCIEFZWKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by FRET based Z-Lyte kinase assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 472.4, ALogP 6.26, HBA 4, HBD 2, PSA 58.53, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
InChIKey: HZRMRXQCMUMTFX-YICFRFBFSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 959.03, ALogP -7.37, HBA 15, HBD 17, PSA 515.72, QED 0.02
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: CZIXUCMMVCUBJI-BRJLIKDPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 589.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 494.43, ALogP 4.7, HBA 5, HBD 2, PSA 101.62, QED 0.28
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2c[nH]c3ccc(F)cc23)cc1
InChIKey: ODGKKZIEQUGZOO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 507.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 311.36, ALogP 5.07, HBA 1, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCNC(=O)NCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: IIDWGDKVEMBMKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 933.94, ALogP 1.46, HBA 13, HBD 8, PSA 252.97, QED 0.06
Compound (SMILES): Cn1cc(CCn2c(CO)nc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1
InChIKey: CVEVCRRJLKRRFJ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to BAZ2A bromodomain (unknown origin) assessed as dissociation constant by BROMOscan technology
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.45, ALogP 2.29, HBA 8, HBD 1, PSA 97.48, QED 0.55
Compound (SMILES): O=C([C@@H]1CCCC[C@H]1c1ccccc1F)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: IAOLZAIHFQCQQS-PZJWPPBQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 463.55, ALogP 3.86, HBA 5, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CN[C@H]1CCN(c2cc(C(F)(F)F)c(C#N)c(Nc3cc(CCC(=O)O)ccc3SC)n2)C1
InChIKey: PTZGUAMGTPTPRP-AWEZNQCLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 479.53, ALogP 4.25, HBA 7, HBD 3, PSA 101.28, QED 0.48
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(-n2cc(C(=O)O)cn2)nc1)c1ccccc1
InChIKey: SNFQSLFMEQNCCC-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 378.43, ALogP 3.48, HBA 5, HBD 2, PSA 97.11, QED 0.71
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H]1CCCN1)C2.Cl
InChIKey: XVTCSIOQRDASKW-UQIIZPHYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.51, ALogP 4.92, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@@H]1Cc2nc(NCc3cccc4ccccc34)[nH]c(=O)c2CN1Cc1cccc(C#N)c1
InChIKey: VWSAVKUABJMWLZ-GOSISDBHSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 435.53, ALogP 4.35, HBA 5, HBD 2, PSA 84.81, QED 0.49
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCCC(C)C2)n1
InChIKey: RYULYEYEPMQESN-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.45, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CC(=O)NCc3ccc(-c4c[nH]c(N)n4)cc3)cn2)cc1
InChIKey: ACMGHGASESOLLQ-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 492.56, ALogP 2.72, HBA 7, HBD 4, PSA 152.09, QED 0.28
Compound (SMILES): Cc1nsc(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ccccc1
InChIKey: DMGQXFWNTFQOPZ-WHIWCKBPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 513.71, ALogP 6.23, HBA 4, HBD 1, PSA 62.3, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc3ccccc3c2)c2ccccc21.[Br-]
InChIKey: CFWGYYHMDYWSFZ-YNMZEGNTSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 394.21 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.64, ALogP 6.7, HBA 2, HBD 2, PSA 49.94, QED 0.21
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(=O)N2CCCCC2)CC1
InChIKey: RTWXBAHIEKWCPV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 7.4 by micro-beta scintillation counting analysis
Measurement: Ki = 3656.3 nM (pChEMBL 5.440000057220459)
Descriptors: MW 357.5, ALogP 2.91, HBA 3, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)Nc2cnn(-c3cccc(C(=O)Nc4cnn(C5CCNCC5)c4)c3)c2)c1C.Cl
InChIKey: JLGOOAWUPZMRGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 498.59, ALogP 4.51, HBA 7, HBD 4, PSA 117.9, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)n[nH]c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: XINZTXAGMTYFPL-OROHLICZSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497, ALogP 4.97, HBA 6, HBD 3, PSA 120.83, QED 0.36
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc1O2
InChIKey: SXUPFMCLTPWXFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 627.68, ALogP 3.46, HBA 9, HBD 1, PSA 137.93, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)C(F)Cl)c1cccc2ccccc12
InChIKey: RCBHYHLMIGBBBS-JGHKVMFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.92, ALogP 3.95, HBA 3, HBD 3, PSA 87.3, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OCc4ccc(Cc5ccc(Cl)cc5)cn4)C=C[C@@]31CCN(C)C2
InChIKey: XFJVGVZATQJSEB-XXJPWZBZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 503.04, ALogP 5.71, HBA 5, HBD 0, PSA 43.82, QED 0.4
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1
InChIKey: CFDRHACLISSVSM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 293.33, ALogP 2.49, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3c(cnn3C)c2=O)CC1
InChIKey: CCXQAWUJMGOEJR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 409.49, ALogP 1.36, HBA 7, HBD 1, PSA 93.25, QED 0.69
Compound (SMILES): NC(=O)c1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3)cc12
InChIKey: DSPQEJOXXJLZBI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.41, ALogP 5.16, HBA 4, HBD 4, PSA 109.24, QED 0.32
Compound (SMILES): CCCCCCCCCOc1cc(O)cc(CCCCCCCCC)n1
InChIKey: CDXBUMDCVYIECA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.59, ALogP 7.21, HBA 3, HBD 1, PSA 42.35, QED 0.3
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(CC2(CN(C)C)COC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AMRHVLAZEHSNAB-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 625.71, ALogP 4.3, HBA 11, HBD 2, PSA 135.77, QED 0.26
Compound (SMILES): COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: PXDWNCNIHDDUOY-FPOVZHCZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 2.77, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCOC3)c2)c1)Nc1cccc2ccccc12
InChIKey: UVRSNNJDYXGXEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 3827 nM (pChEMBL 5.420000076293945)
Descriptors: MW 455.52, ALogP 4.44, HBA 5, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): COC(=O)OC[C@H]1Cc2c(c(F)cc3nc(-c4cc(C)cc5nc(OC)ncc45)sc23)O1
InChIKey: BUFJEQBZCXUTDA-LLVKDONJSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 455.47, ALogP 4.45, HBA 9, HBD 0, PSA 92.66, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QUHGBVXIBSTRTC-KRWDZBQOSA-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 full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 411.55, ALogP 4.3, HBA 5, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1cc(F)cc(Cl)c1)CCc1ccccc1-2
InChIKey: FDLJSKWPQPCADZ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 341.77, ALogP 4.94, HBA 1, HBD 2, PSA 53.09, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2nnc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)o2)cc1)N1CCC[C@H]1CO
InChIKey: CHFNSDRGTSJFFQ-VWLOTQADSA-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 > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 613.68, ALogP 2.6, HBA 13, HBD 2, PSA 155.1, QED 0.3
Compound (SMILES): O=c1[nH]c(-c2ccncc2)nc(C2CCOCC2)c1Cl
InChIKey: IMFQWPVSGQKHDS-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of GST full length human CDC7 (1 to 574 residues) expressed in baculovirus expression system
Measurement: IC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 291.74, ALogP 2.38, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CCCN1C2
InChIKey: IEJPRXUQTNRBCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 390.35, ALogP 0.8, HBA 6, HBD 2, PSA 94.88, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N([C@H](C)c2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: BAZGDIOJCKGDHH-RHDWJPPYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 532.61, ALogP 5.07, HBA 3, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): O=C(Nc1cnn(-c2ccncc2)c1)Nc1cccc2ccccc12
InChIKey: ABQBYQVWIPMFHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 27050 nM (pChEMBL 4.570000171661377)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 2, PSA 71.84, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: GLZQEEFHIHCLAN-BYSZYJCHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.94, ALogP 3.81, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): O=C(c1ccc(Nc2nnc(-c3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)s2)cc1)N1CCC[C@H]1CO
InChIKey: ZPKDGUSSEABYSZ-VWLOTQADSA-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 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 629.75, ALogP 3.07, HBA 13, HBD 2, PSA 141.96, QED 0.3
Compound (SMILES): N#Cc1ccc(Nc2ncc(-c3ccnc(Cl)c3)c(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: MXRPIFBGYUWLAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 511.92, ALogP 6.89, HBA 7, HBD 2, PSA 99.41, QED 0.24
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])c2ccccc2c1
InChIKey: JLEXTNHKFNVKNS-VOTSOKGWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 5610 nM (pChEMBL 5.25)
Descriptors: MW 229.24, ALogP 3.1, HBA 3, HBD 0, PSA 52.37, QED 0.6
Compound (SMILES): O=C1C[C@H](c2c(F)cc(OCCC(F)F)cc2F)N1c1ccc2[nH]cnc2c1
InChIKey: GURVAWDLVHIGNH-MRXNPFEDSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Binding affinity to QPCT (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 393.34, ALogP 4.35, HBA 3, HBD 1, PSA 58.22, QED 0.5
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(N2CC3CCC(C2)O3)n2ncc(-c3cn[nH]c3)c2n1
InChIKey: ZWHFIPDQJCUFJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.45, ALogP 2.49, HBA 7, HBD 2, PSA 100.02, QED 0.56
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)OCC(C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: AMJUKRUOTDSJHU-YLPCKHCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.69, ALogP 4.97, HBA 5, HBD 3, PSA 104.06, QED 0.36
Compound (SMILES): O=C(c1cnc(N2CCOCC2)s1)N1CCC2(CCOCC2)C1
InChIKey: JOIOCZHXGSEZHF-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 337.45, ALogP 1.62, HBA 6, HBD 0, PSA 54.9, QED 0.82
Compound (SMILES): Cc1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)C2)nc(C(=O)NCC(=O)O)c1O
InChIKey: LGWRUOVRDWGLDS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 426.52, ALogP 2.67, HBA 6, HBD 3, PSA 115.65, QED 0.65
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1cccnc1
InChIKey: IMQHQARXDJNGSR-WWUHRCHBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 497.64, ALogP 4.6, HBA 5, HBD 1, PSA 80.12, QED 0.49
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)N(Cc1cc(C(=O)O)c(C)o1)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: TYAIOCWIALECKT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.5, ALogP 4.06, HBA 7, HBD 2, PSA 139.65, QED 0.45
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)ccc3OCCO)nc2N1C(C)C
InChIKey: RBQDZIRGRMWJLF-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 497.64, ALogP 2.7, HBA 9, HBD 2, PSA 97.3, QED 0.54
Compound (SMILES): CN1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIKey: JSGMSTQNIYLPFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 472.42, ALogP 2.08, HBA 6, HBD 2, PSA 94.88, QED 0.59
Compound (SMILES): Fc1cccc(CSc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCc2c[nH]cn2)c1
InChIKey: LHGJYFZOZCFDAV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 9157 nM (pChEMBL 5.039999961853027)
Descriptors: MW 450.52, ALogP 4.89, HBA 5, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): FC(F)c1cccc(CCN(CCc2ccccc2)CC2CCC2)n1
InChIKey: LPTJBBRHKBQGIB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 344.45, ALogP 4.91, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(NCCCN1CCOCC1)Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1
InChIKey: DYJKKWARNHEHJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.44, ALogP 4.5, HBA 5, HBD 3, PSA 91.51, QED 0.33
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(F)(F)C5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIKey: YVWHMUHPCLYYMM-LQJZCPKCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 644.77, ALogP 5.4, HBA 8, HBD 3, PSA 118.53, QED 0.2
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: BKEQSWHWXKWGNU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.4, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccccc1OC(F)(F)F
InChIKey: DKUOOIGAJHHUIY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.39, ALogP 5.26, HBA 4, HBD 1, PSA 39.08, QED 0.57
Compound (SMILES): COc1ccnc(S(=N)(=O)/C=C/c2ccccc2F)c1
InChIKey: QLVSNEJOHFPZRC-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 292.34, ALogP 3.31, HBA 4, HBD 1, PSA 63.04, QED 0.94
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@@H](n2cc(CO)nn2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: USHVMQHSMYNDIG-GAOQVRBLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at oxytocin receptor (unknown origin) expressed in CHO cells by IP-1 accumulation assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 628.76, ALogP 3.13, HBA 10, HBD 3, PSA 136.68, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(C)(=O)=O)c3c(C#N)c[nH]c3n1)CN(C)CC2
InChIKey: CGCSICRMVBRJCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 503.59, ALogP 3.72, HBA 9, HBD 3, PSA 136.03, QED 0.36
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CCC5)C4)nc3)nn2)c1
InChIKey: RDAWXPQQXSOVIE-OAQYLSRUSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.56, ALogP 3.15, HBA 8, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCC(C)C)CCC(=O)N12
InChIKey: DIOURZSCZBKNQJ-KHMOSXFSSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 478.64, ALogP 4.21, HBA 3, HBD 1, PSA 72.96, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3nc(-c4ccc(F)cc4)cs3)n2)cc1
InChIKey: BVAKVAMFTDAABQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.5, ALogP 3.87, HBA 8, HBD 3, PSA 122.89, QED 0.41
Compound (SMILES): O=c1[nH]ccc(NC2CC2)c1-c1nc2ccccc2[nH]1
InChIKey: AIMPATHJUZIKRJ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 2.49, HBA 3, HBD 3, PSA 73.57, QED 0.68
Compound (SMILES): CCOC(=O)[C@@H]1CCN(Cc2ccc(-c3cccc([C@@H](C)NC(=O)c4cc(NC5CNC5)ccc4C)c3)s2)C1
InChIKey: NLCXBKTWGQGOFO-ZJSXRUAMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS Cov-2 papain-like protease extracted form Escherichia coli Rosetta (DE3) using fluorogenic substrate RLRGG-AMC assessed as inhibition rate by measuring fluorescent signal incubated for 30 mins
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 546.74, ALogP 4.98, HBA 7, HBD 3, PSA 82.7, QED 0.31
Compound (SMILES): COc1cccc2c(NC3CC(NS(N)(=O)=O)C3)c(C#N)cnc12
InChIKey: MRVUYVMTYCGRJI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 347.4, ALogP 0.85, HBA 6, HBD 3, PSA 130.13, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)C(C)(C)N(Cc3ccc(S(N)(=O)=O)c(F)c3)C2=S)cc1
InChIKey: WLXPGRDLERQSJU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.6, ALogP 3.68, HBA 4, HBD 1, PSA 83.71, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCC(N(C)C)C1
InChIKey: BBVUWBCGPPLQOG-LAVGQFJYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 567.5 nM (pChEMBL 6.25)
Descriptors: MW 606.78, ALogP 5.36, HBA 7, HBD 3, PSA 116.63, QED 0.27