lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(NC(=O)Nc2ccc(C(=O)O)cc2)cc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: UDMYOSHOHRUQSI-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of C-terminal His-tagged human MTHFD2 (36 to 350 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 463.28, ALogP 3.24, HBA 6, HBD 3, PSA 122.43, QED 0.54
Compound (SMILES): CCCNC(=O)Nc1cc(/C(=N/O)Nc2ccc(F)c(Br)c2)ccc1N(CC(C)C)CC(C)C
InChIKey: FDDICYZKIWIRAX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 536.49, ALogP 6.49, HBA 4, HBD 4, PSA 88.99, QED 0.12
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@H]2[C@H](O)[C@H](O)[C@]3(COP(=O)(O)CP(=O)(O)O)C[C@H]23)cc/c1=N/OCc1ccc(Cl)cc1
InChIKey: IPGAOTGRYDDSNL-HQYLWQDDSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 565.84, ALogP 0.49, HBA 10, HBD 5, PSA 193.04, QED 0.21
Compound (SMILES): O=C(NCCc1ccc(F)cc1)Nc1ccc(Cl)cc1
InChIKey: ZMQUKDRKOGVTPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 292.74, ALogP 3.84, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)F
InChIKey: JQVRJDHSZIESJC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 304.3, ALogP 2.23, HBA 6, HBD 2, PSA 95.64, QED 0.77
Compound (SMILES): CCCCCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: ZFIXKPRLOZJOEC-CSKARUKUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition constant at 10 nM using SNAPtide flp6 as substrate measured after 30 mins by FRET assay
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 330.26, ALogP 5.19, HBA 2, HBD 1, PSA 40.54, QED 0.31
Compound (SMILES): O=C(O)Cn1nc(Cc2nc3cc(F)c(OCC4CC4)cc3[nH]2)c2ccccc2c1=O
InChIKey: IPUVOQFWQAMVOA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.42, ALogP 2.88, HBA 6, HBD 2, PSA 110.1, QED 0.47
Compound (SMILES): Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5[C@H]6CC[C@H]5CC(F)C6)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: MZBOMVIGQJTGCP-AOJNWGRGSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 587.59, ALogP 5.44, HBA 6, HBD 0, PSA 63.49, QED 0.36
Compound (SMILES): CNc1ccc2ccc(COc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: RJERMHCPUYLUJL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 3.57, HBA 8, HBD 2, PSA 103.77, QED 0.47
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: BNGKHAKPSWVGNP-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.57, ALogP 1.65, HBA 10, HBD 1, PSA 108.72, QED 0.52
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(C3CC3)cc(C(F)(F)F)n2)c1
InChIKey: JYAWKMDDOATPIN-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.47, ALogP 4.61, HBA 7, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): COC[C@@H]1CCN1C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: NGJGFBHZRDLWOV-MPGHIAIKSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.45, ALogP 4.99, HBA 2, HBD 1, PSA 45.33, QED 0.62
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JVWKAZWAKYPEFG-FUMMPRLDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1295.48
Compound (SMILES): Cc1cc(NC(=O)c2ncc(NS(C)(=O)=O)nc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)c1
InChIKey: XXECHPRYIWNLFP-QGZVFWFLSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 515.64, ALogP 2.41, HBA 9, HBD 2, PSA 129.65, QED 0.6
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)c2cc(S(=O)(=O)[O-])ccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IRPPJKCBOCDFCE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes by competitive binding assay
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1050.43
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1Cc1ccccc1
InChIKey: KGCNKBUTFBWCRS-HSZRJFAPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 45 mins in presence of biotinylated-NAD+ by microplate reader analysis
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 562.63, ALogP 4.63, HBA 8, HBD 3, PSA 142.36, QED 0.25
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCCCNC(=O)CC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1
InChIKey: IIACOUUIBNRTRK-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 642.89, ALogP 6.47, HBA 7, HBD 2, PSA 110.91, QED 0.17
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: RCKRBLQTXSFTRS-QCBOHVIISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 576.78, ALogP 4.16, HBA 6, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(N3CC4CC4C3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: UAKUEJLBSWNIDO-AMOMTVJWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 532.69, ALogP 2.46, HBA 7, HBD 2, PSA 93.94, QED 0.63
Compound (SMILES): CCc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: MBRUUNAJGFSWLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.49, ALogP 4.24, HBA 6, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): COc1cc(-c2nc(SCc3nc4ccccc4[nH]3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: APIWHNODJXQXDU-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 814.12 nM (pChEMBL 6.090000152587891)
Descriptors: MW 548.68, ALogP 5.82, HBA 11, HBD 1, PSA 118.83, QED 0.14
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(Cl)c(F)c(OC)c1
InChIKey: UKTVNCSXSXBDKA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.02, ALogP 2.41, HBA 7, HBD 1, PSA 97.41, QED 0.53
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)Nc3ccc(Cl)cc3)c2c1
InChIKey: QMJRSHRHMKXFHA-LSHDLFTRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 3121 nM (pChEMBL 5.510000228881836)
Descriptors: MW 355.83, ALogP 4.11, HBA 3, HBD 4, PSA 85.29, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: LVHVRGDXLSIEGE-LKNGSPAHSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards GIP receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 3390.92
Compound (SMILES): CCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CCS(=O)(=O)CC)C(=O)N3CC(F)(F)C(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIKey: CLZFZLQNTRWAGZ-UWJYYQICSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HDF cells assessed as IL-6 release incubated for 5 hrs by TR-FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 710.67, ALogP 4.97, HBA 8, HBD 2, PSA 151.15, QED 0.27
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CCN4)cc32)CC1
InChIKey: OKYYAIUJCSNNHB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 553.75, ALogP 3.3, HBA 6, HBD 3, PSA 109.46, QED 0.37
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@@H]3CC[C@H](O)C3)nc2N2CCC3(CC2)CC3)c1
InChIKey: NMESZNPASUXQFN-RTWAWAEBSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 541.72, ALogP 4.12, HBA 7, HBD 4, PSA 123.66, QED 0.42
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC(C)(O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: MKQNMUSGUHKKKT-MRXNPFEDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.54, ALogP 3.91, HBA 6, HBD 1, PSA 74.49, QED 0.56
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CC[C@@](O)(Cn2cnc(-c3cccc(F)c3)cc2=O)C2(CCCC2)C1
InChIKey: QZILJTCLSSJOPO-MZNJEOGPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 495.52, ALogP 4.16, HBA 5, HBD 1, PSA 75.43, QED 0.63
Compound (SMILES): CCN1CCN(c2ccc(-c3n[nH]c4cc(-c5ccc(O)cc5)ccc34)cc2)CC1
InChIKey: FEHIEHYDGHFMNV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) (461 to 763 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 398.51, ALogP 4.74, HBA 4, HBD 2, PSA 55.39, QED 0.52
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CSc2nc(Nc3cc[nH]n3)c3cccn3n2)cc1
InChIKey: TXVJZAAZNYWZAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 474.53, ALogP 4.46, HBA 8, HBD 4, PSA 126.02, QED 0.2
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(C3=CCN(C4COC4)CC3)[nH]c2n1
InChIKey: LJODJUIHONTDMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by microplate reader assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 578.65, ALogP 4.51, HBA 8, HBD 3, PSA 122.29, QED 0.27
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4CC(F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: UCOCKLJSJVITMT-HSZRJFAPSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 541.47, ALogP 5.12, HBA 5, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C=C3[C@H]4CN(Cc5cc6c(cc54)OCO6)[C@H]3C[C@@H]2OC)cc1
InChIKey: DLXGGOUXDARYMW-CIEVZJJWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.48, ALogP 3.28, HBA 7, HBD 0, PSA 66.46, QED 0.54
Compound (SMILES): C[C@@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1cncnc1
InChIKey: AKJYUFUVCGMGEN-CQSZACIVSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.44, ALogP 2.08, HBA 7, HBD 1, PSA 93.13, QED 0.88
Compound (SMILES): N#Cc1ccc(-c2cnc(Nc3cccc(C(=O)N4CCCC4)c3)nc2N[C@H]2[C@@H](C(N)=O)[C@@H]3C=C[C@H]2C3)cc1
InChIKey: QBLXBZIFKSDABO-YGKRLXNZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.61, ALogP 4.08, HBA 7, HBD 3, PSA 137.03, QED 0.4
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CC(C)(C)NC(C)(C)C3)c12
InChIKey: CFIJFMVDNQSLIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.09, ALogP 5.61, HBA 7, HBD 3, PSA 121.89, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: PFVMVTJJMDDMAV-NYWHFVPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1378.34
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(N4CCC5(CCNC5=O)CC4)n3)cc2)CC1
InChIKey: NMOPMQJWNVHXAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 463.59, ALogP 2.3, HBA 7, HBD 2, PSA 93.7, QED 0.72
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)C2(N)CC2)CC4)n1
InChIKey: QVAIPVWHFXDWCA-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 461.35, ALogP 2.37, HBA 5, HBD 3, PSA 109.04, QED 0.55
Compound (SMILES): CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1cccnc1
InChIKey: DKAQZTHKVRIQNF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 4.47, HBA 3, HBD 2, PSA 53.35, QED 0.75
Compound (SMILES): CC(=O)NCCNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIKey: SOUATIXQLHVOIC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 434.93, ALogP 5.12, HBA 5, HBD 3, PSA 79.19, QED 0.34
Compound (SMILES): CCOc1cncc(-c2cnc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: OVOUOZMHSNKTGS-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 501.54, ALogP 2.69, HBA 9, HBD 2, PSA 148.95, QED 0.45
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCc1ccc(O)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: BBSYLOYGCGHZBH-KOSHJBKYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 6158 nM (pChEMBL 5.210000038146973)
Descriptors: MW 537.61, ALogP 0.98, HBA 9, HBD 4, PSA 169.36, QED 0.22
Compound (SMILES): CC1CN(S(C)(=O)=O)CCC1n1cc(-c2cccc(C(N)=S)c2)c2ccc(CNc3nnc(N)s3)cc21
InChIKey: MYFWTGZAOZUDER-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 555.76, ALogP 3.83, HBA 9, HBD 3, PSA 132.16, QED 0.29
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccccn2)c2cccnc2n1
InChIKey: FRGQEMIIURMZPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.36, ALogP 4.72, HBA 5, HBD 1, PSA 63.59, QED 0.55
Compound (SMILES): C[C@H](NC(=O)c1ncn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)[C@@H](C)C2)C(F)(F)F
InChIKey: OZIBIXCYSAMOHV-QWRGUYRKSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 438.39, ALogP 3.01, HBA 5, HBD 2, PSA 103.05, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)n3)c3ccc(CNc4nnc(N)s4)cc32)CC1.Cl.Cl
InChIKey: VJPLVPVJPJSIEJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 570.77, ALogP 3.76, HBA 10, HBD 3, PSA 145.05, QED 0.27
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN(S(C)(=O)=O)CC4)C3)[nH]c12
InChIKey: QUGIPBMLSZTHGV-CVEARBPZSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 436.55, ALogP 2.23, HBA 4, HBD 2, PSA 85.51, QED 0.77
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1
InChIKey: NENAMFOTVUMSDW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 196.65 nM (pChEMBL 6.710000038146973)
Descriptors: MW 472.48, ALogP 3.69, HBA 8, HBD 4, PSA 116.75, QED 0.41
Compound (SMILES): COc1cc(/C=C/c2n[nH]c(=O)o2)cc(OC)c1
InChIKey: PHTQZADCEUDFFD-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.24, ALogP 1.55, HBA 5, HBD 1, PSA 77.35, QED 0.89
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N3CC4(COC4)C3)ncnc12
InChIKey: IEJIRPHETNSCOC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 312.4, ALogP 2.69, HBA 6, HBD 0, PSA 51.14, QED 0.69
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(N2CCC2)nc1N1CCC2(CCC2)CC1
InChIKey: HESVBUGODHEWHT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.69, ALogP 5.03, HBA 6, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HWIMCLCDXHUAHC-OXVZNCNTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1519.78
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: CPBWZGQVJWDZGQ-GEYMQNLTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 740.71, ALogP 6.56, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): CNC[C@H](C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(Cl)c1
InChIKey: PJLSZNRRDHSUBL-NRFANRHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.01, ALogP 2.26, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): Cc1ccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)cc1
InChIKey: AAYOSSXPRPPALW-ZHACJKMWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 335.43, ALogP 4.35, HBA 4, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): Cn1cnnc1C(F)(F)[C@@](C)(F)c1cccc(N2Cc3c(cc(CN4CC[C@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: HWYSWFGYCJNCCS-XDHUDOTRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.5, ALogP 5.51, HBA 5, HBD 0, PSA 54.26, QED 0.38
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3c(n2)CCCC3)c1
InChIKey: RJYVZPCPFAVLTH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 393.52, ALogP 4.19, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): Cc1cc(OCc2cccc(F)c2)ccc1CN1C[C@H](F)C[C@H]1C(N)=O
InChIKey: MHXKQHSRZSQCNV-MJGOQNOKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.4, ALogP 3.11, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): O=C1c2cc(Cl)c3c4c(Oc5ccc(OCc6cn(CCCN7C[C@H](O)[C@@H](O)[C@H](O)[C@H]7CO)nn6)cc5)cc5c6c(cc(Oc7ccc(OCc8cn(CCCN9C[C@H](O)[C@@H](O)[C@H](O)[C@H]9CO)nn8)cc7)c(c7c(Cl)cc(c2c37)C(=O)N1Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)c64)C(=O)N(Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)C5=O
InChIKey: URWUMAQQROJBFD-KXHHCGPPSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1812.7
Compound (SMILES): CCCc1sc2cc(C)ccc2c1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: SAPDLRXYGHWDBJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 394.42, ALogP 5.12, HBA 3, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIKey: ZICQVPOYMSMEKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 343.64, ALogP 5.01, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)cc1C(F)(F)F
InChIKey: WVLANVONRCPWSZ-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.45, ALogP 4.64, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)Oc1ccccc1C2NC(=O)c1c(C)cc(C(F)(F)F)[nH]c1=O
InChIKey: NKCCMBQSCQYMDP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.38, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.64
Compound (SMILES): CC(O)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O
InChIKey: HHKUZLNXTDOWDE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 472.47, ALogP 3.56, HBA 6, HBD 1, PSA 80.48, QED 0.61
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3cc(C)c(C(=O)O)c(C)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: VLECLGNJJVKOME-CYXNTTPDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 638.74, ALogP 2.14, HBA 8, HBD 3, PSA 162.42, QED 0.42
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccncc3CC[C@H]2C2CC2)C1=O
InChIKey: DBCMAPQJHUHFJH-WXVAWEFUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 503.56, ALogP 2.71, HBA 6, HBD 2, PSA 120.94, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)nc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: HRBKAGGCYBZLSP-GOSISDBHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 545.67, ALogP 1.77, HBA 10, HBD 3, PSA 149.88, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CCNC1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: UKMBVWVIQHGQEM-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 531.43, ALogP 3.82, HBA 6, HBD 4, PSA 128.87, QED 0.3
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCCCC[N+]5=C(/C=C/C=C/C=C6/N(C)c7ccc(S(=O)(=O)O)cc7C6(C)C)C(C)(C)c6cc(S(=O)(=O)[O-])ccc65)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: OPGXFTNZJAMLNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1055.33
Compound (SMILES): Cc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H]2C(=O)NC[C@H]2O)c(F)c1
InChIKey: VMXWHCIZSPDJLW-NQIIRXRSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 395.43, ALogP 2.19, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccc(F)cc3F)CC2)o1
InChIKey: UDZKMJPKHNFRAT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 467.48, ALogP 2.44, HBA 9, HBD 1, PSA 106.31, QED 0.48
Compound (SMILES): O=C1C[C@@H](NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C(=O)N1
InChIKey: JDTHXJPLCKPVAA-PSTGCABASA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 441.41, ALogP 3.28, HBA 3, HBD 3, PSA 91.06, QED 0.54
Compound (SMILES): FC1(F)CCC(NCCCCN(C[C@H]2Cc3ncccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: ZHQDIVFVUGRKLD-RSXGOPAZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 483.65, ALogP 4.82, HBA 5, HBD 2, PSA 53.08, QED 0.5
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)NCC(C)(C)O)ccn2)c1
InChIKey: KJPOOYKBDIXYKB-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.52, ALogP 2.31, HBA 7, HBD 3, PSA 122.03, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ACFLUKTZBKNITE-WAZFKGIDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 678.47, ALogP 1.26, HBA 18, HBD 4, PSA 248.99, QED 0.17
Compound (SMILES): COc1cc([C@H]2c3ccccc3C(=O)N3C[C@H](Cc4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: SLVWEXQROXQSAD-WBWMCNGVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 484.55, ALogP 3.85, HBA 5, HBD 0, PSA 68.31, QED 0.56
Compound (SMILES): Cc1cc(C(=O)Nc2cc([C@H](C)Sc3nncn3C)ccn2)nc(C(F)(F)F)c1
InChIKey: NIMLRYNFRBQSJM-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.44, ALogP 4.04, HBA 7, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): Cc1ccc2nc3c4ccccc4c(NCCCCCCC(=O)Nc4ccccc4N)nn3c(=O)c2c1
InChIKey: BGWSGNZRIOHAJA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 494.6, ALogP 5.29, HBA 7, HBD 3, PSA 114.41, QED 0.11
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)ccn1
InChIKey: YJZZBMSVNNWEFB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.67, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): CC(=O)N1C=Cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
InChIKey: POURVRUOWXYLQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 442.51, ALogP 3.23, HBA 6, HBD 1, PSA 64.6, QED 0.77
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CC1(O)CCN(C(=O)[C@H](C)CC2CCCCC2)CC12CCCC2
InChIKey: JGBTUGXDQOISTQ-QYWNIODHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.67, ALogP 4.84, HBA 5, HBD 1, PSA 75.43, QED 0.67
Compound (SMILES): CNC(=O)C(C)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: DZMORBPPDHERPH-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 415.46, ALogP 4.47, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): Cc1cc(N)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: OPXXLJFCFMXWPL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 3.42, HBA 8, HBD 2, PSA 117.76, QED 0.48
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CN)CC4)n1
InChIKey: TWCNWVCHVUDBOE-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 378.26, ALogP 2.72, HBA 4, HBD 2, PSA 79.94, QED 0.72
Compound (SMILES): CN(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O)[C@H]1CNC[C@H]1F
InChIKey: ZLCHHRCFEXLMDB-ZFGGDYGUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 570.51, ALogP 4.72, HBA 6, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): O=C(NC1CNC[C@@H]1O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: FIGQBHBTFBCTPI-DJNCRKGWSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP 3.19, HBA 3, HBD 4, PSA 77.15, QED 0.51
Compound (SMILES): CC1=C(C(=O)Nc2ncc(CO)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: OKRIQFLAIUMPOZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 494.96, ALogP 4.46, HBA 9, HBD 4, PSA 124.67, QED 0.32
Compound (SMILES): CC(C)N1CCc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)sc2C1
InChIKey: INNUMQBLJSNDFL-BETUJISGSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 475.02, ALogP 3.65, HBA 9, HBD 2, PSA 114.85, QED 0.55
Compound (SMILES): COc1ccc([C@@H]2N=C(Nc3nc4cccc(N)c4o3)NC(C)=C2C(=O)Nc2cc(C(=O)O)ccn2)c(Cl)c1
InChIKey: UFRHEBFMPAPHOP-NRFANRHFSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.96, ALogP 4.19, HBA 10, HBD 5, PSA 176.99, QED 0.22
Compound (SMILES): N#Cc1cc(NC(=N)N)cc(C(=O)NCC(=O)NC[C@H](NC(=O)c2c(Cl)cc(-c3ccccc3)cc2Cl)C(=O)O)c1
InChIKey: ZXVPBAARYFKFBL-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 596.43, ALogP 2.57, HBA 6, HBD 7, PSA 210.29, QED 0.14