lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CN(C(=O)C3CC3)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ONWVCHXJLGGJKI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 666.82, ALogP 4.35, HBA 8, HBD 2, PSA 121.67, QED 0.27
Compound (SMILES): CCCCCCCCCCn1nc(C(=O)NO)cc1-c1ccc(OCCCC)cc1
InChIKey: LYMFZIBTWUXVGR-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human recombinant ASM (His62 to Pro628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 415.58, ALogP 5.99, HBA 5, HBD 2, PSA 76.38, QED 0.21
Compound (SMILES): NC(=O)COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: BLHYFUDSNJHPNF-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.29, ALogP -0.14, HBA 5, HBD 3, PSA 127.59, QED 0.51
Compound (SMILES): O=C(c1ccccc1)N1Cc2c(O)cc(O)cc2CC1C1CCCCC1
InChIKey: CEDZSZUBNGIACX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.45, ALogP 4.25, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C3(c4cccc(Cl)c4)CC3)C[C@@H]21
InChIKey: ZMUQNKRTLPRFGB-HVRBKMHZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.99, ALogP 2.06, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): CN(Cc1ccc(O)cc1)Cc1cn(C)c2ccc(C(=O)NCCN3CCNCC3)cc12
InChIKey: OEFJTRHAIQWTAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 435.57, ALogP 2.15, HBA 6, HBD 3, PSA 72.77, QED 0.51
Compound (SMILES): O=C(c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1)N1CCC(O)CC1
InChIKey: NSDCVAJNDKSQKD-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.48, ALogP 5.03, HBA 4, HBD 2, PSA 65.46, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(=O)cc(C(=O)N[C@H]3CCCC[C@H]3Nc3c(C(=O)N4CCN(C)CC4)cc(Br)cc3[N+](=O)[O-])c2c1
InChIKey: NTHKLPFLJQEVGW-RPWUZVMVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 641.52, ALogP 3.75, HBA 8, HBD 3, PSA 149.91, QED 0.26
Compound (SMILES): C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)c(C)cc4[nH]ccc24)C3)C[C@H]1C
InChIKey: KLBIFWNYWTXKPA-KKLQWCBXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells measured after 6 hrs
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 562.16, ALogP 4.41, HBA 6, HBD 1, PSA 71.6, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Nc2nc(N)c(C(=O)Nc3c(C)cccc3Cl)s2)c1
InChIKey: CGGBAENMKYNWIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.91, ALogP 5.3, HBA 5, HBD 3, PSA 80.04, QED 0.57
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)CCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIKey: IECGBOMSMXRDNX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.59, ALogP 3.96, HBA 7, HBD 3, PSA 113.83, QED 0.25
Compound (SMILES): COc1cc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)ccc1O
InChIKey: IFZPHZBIFZGWCP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.46, ALogP 3, HBA 5, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): COc1ccc2cc1Nc1ncc(Cl)c(n1)NCCCNC2=O
InChIKey: XWEWPASLRUNIIQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 333.78, ALogP 2.43, HBA 6, HBD 3, PSA 88.17, QED 0.74
Compound (SMILES): O=C(Cc1ccc2ncccc2c1)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
InChIKey: PNPNKISJAJEUSD-VOTSOKGWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 520.63, ALogP 6.13, HBA 4, HBD 3, PSA 92.35, QED 0.24
Compound (SMILES): Cc1cc(-n2cc(CN3CC(c4ccc5c(c4C)COC5=O)NCC3C)cn2)ncc1C#N
InChIKey: AAWRZXNVPSFVQM-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.52, ALogP 2.96, HBA 8, HBD 1, PSA 96.07, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc2c(-c3ccc[nH]3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: OJVFQPGRWNUDCZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 560.44, ALogP 7.48, HBA 6, HBD 3, PSA 101.16, QED 0.17
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(=O)(=O)N(C)C
InChIKey: JVVIZDTUQUHDNK-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 440.53, ALogP 2.46, HBA 7, HBD 1, PSA 96.35, QED 0.52
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCCC)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: WIBUSEYKWTYKRN-FKUVIKGSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 349.43, ALogP 2.88, HBA 5, HBD 1, PSA 77.16, QED 0.37
Compound (SMILES): Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)C(F)(F)C1
InChIKey: ZJTHRAYTYMYRHI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.43, ALogP 2.84, HBA 9, HBD 3, PSA 145.17, QED 0.44
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc([S+]([O-])CC(=O)O)c(Cl)c1
InChIKey: ZVJQFQUMJKNEHT-IZGNHLFCSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 469.39, ALogP 3.93, HBA 4, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1cc(C)cc(C)c1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: UXOQBJSRYLYSDE-PTRHGPIFSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 516.45
Compound (SMILES): COCC12CC(c3cn4cc(C(=O)Nc5cccn(C6CC6)c5=O)c(OC(C)C)nc4n3)(CO1)C2
InChIKey: WTKYPLULJFZYGZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 479.54, ALogP 2.71, HBA 9, HBD 1, PSA 108.98, QED 0.53
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4csc5ccccc45)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: MKAQWDUOKIOZCF-QLPZLAKISA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 604.53, ALogP 4.97, HBA 9, HBD 4, PSA 134.25, QED 0.19
Compound (SMILES): O[C@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nccs3)CC2)C1
InChIKey: CRGQGIVWTBXCIV-ROUUACIJSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 377.94, ALogP 3.44, HBA 5, HBD 1, PSA 39.6, QED 0.89
Compound (SMILES): COc1ccc2cc1Nc1ncc(Cl)c(n1)NCCCCNC2=O
InChIKey: UQGUORQZEYGYQQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 347.81, ALogP 2.82, HBA 6, HBD 3, PSA 88.17, QED 0.73
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: MRLVEDPYCIICRM-JBJRXJHCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 391.51, ALogP 1.12, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)c2ccccc2)cc1
InChIKey: XJUDAGDBPIZYDX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 4.66, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC[C@H]1CN
InChIKey: JDGZRTHGAFEKRT-NYDCQLBNSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3[nH]ncc3c2)cnc1N
InChIKey: YGWRZECYALJEHC-KPZWWZAWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.46, ALogP 2.79, HBA 5, HBD 3, PSA 117, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(OC)c(OC)c1
InChIKey: FRUCRPRPNFLHAZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.42, ALogP 3.7, HBA 5, HBD 1, PSA 84.34, QED 0.74
Compound (SMILES): CCC[C@H](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: YFUQBDLMKVLYPM-SVRJCQRGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 644.6
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](CO)[C@@H]1C(=O)O
InChIKey: CQOQGFPPQJNODN-STGXQOJASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 189.17, ALogP -1.66, HBA 4, HBD 4, PSA 120.85, QED 0.42
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: QYBJLIFWAPSPHA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 445.5, ALogP 2.23, HBA 7, HBD 0, PSA 116.05, QED 0.28
Compound (SMILES): CN(CCN)Cc1ccccc1OC1CCC(C)(C)CC1.Cl.Cl
InChIKey: YBPDJOTZQPYLIY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 290.45, ALogP 3.42, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): COC(=O)[C@H](CCC(N)=O)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: NLAHYDBTYVLVBS-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.44, ALogP 2.32, HBA 5, HBD 2, PSA 103.42, QED 0.45
Compound (SMILES): C1=Nc2ncc(-c3csc(Nc4ccccc4)n3)n2CC1
InChIKey: ZYFMFHAXQLBLMO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 295.37, ALogP 3.86, HBA 6, HBD 1, PSA 55.1, QED 0.8
Compound (SMILES): Cn1nccc1Nc1nccc(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIKey: VUJIQNXOGLAUOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 442.91, ALogP 4.4, HBA 7, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@H]1CCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: QZOSTULOWRCABL-ZWKOTPCHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 528.36, ALogP 3.32, HBA 6, HBD 4, PSA 146.23, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(C#N)cc2)cc1C
InChIKey: QQBTZSCMHYKUHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 395.46, ALogP 4.84, HBA 3, HBD 2, PSA 81.99, QED 0.59
Compound (SMILES): CC(C)C[C@@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: ZUSGWUPZVRFBOU-PKTZIBPZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.01, ALogP 3.28, HBA 3, HBD 4, PSA 103.09, QED 0.32
Compound (SMILES): CN(c1cc(Cl)nc(OCCC(=O)O)n1)c1cccc2c1CCC2
InChIKey: ZUFKAOLPLRQYBW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.8, ALogP 3.24, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(-c4ccnc(N)n4)ccc23)cc1
InChIKey: XVEHWADUNRICSP-JXMROGBWSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 370.46, ALogP 3.83, HBA 5, HBD 2, PSA 83.72, QED 0.56
Compound (SMILES): CCn1c(=O)ccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc21
InChIKey: UJDWIXXTTWPICS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 114.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 366.36, ALogP 1.6, HBA 6, HBD 2, PSA 108.55, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WJNQYGMZQYSMPK-NEPFKXFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 954.23, ALogP 1.66, HBA 10, HBD 10, PSA 291.19, QED 0.03
Compound (SMILES): CN1CC(C)([C@](O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: JFOMYMQQAYLFEE-SFHVURJKSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 385.81, ALogP 4.43, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(C#N)cc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: XQVGHIBVWVTTQH-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 212.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 2, PSA 103.39, QED 0.72
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1F
InChIKey: DPGPPDKBMUPPOH-RSGMMRJUSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 548.66, ALogP 3.43, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CC1(C)CCN(c2cc(Cl)nc(OCCC(=O)O)n2)c2ccccc21
InChIKey: YHIRVAZNBUWSQH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.83, ALogP 3.8, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): Cc1ccc(N2CCN(CCCC3OC(=O)c4ccccc43)CC2)cc1C.Cl
InChIKey: KIHYRMGUJFXGKV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 29.16 nM (pChEMBL 7.539999961853027)
Descriptors: MW 364.49, ALogP 4.12, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1cc2nn([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: JSUPGKUFXBNOPG-SCXZZJSSSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 826.88, ALogP 6.06, HBA 11, HBD 3, PSA 167.86, QED 0.15
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1nc2ccccc2[nH]1)c1ccccc1Cl
InChIKey: CMDCVBJRBYMGIG-WKULSOCRSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 521.99, ALogP 4.19, HBA 6, HBD 3, PSA 127.75, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CCS(N)(=O)=O)C2)c(OC(F)F)n1
InChIKey: DHIZRRYUSGBFHY-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.56, ALogP 2.51, HBA 6, HBD 2, PSA 131.69, QED 0.53
Compound (SMILES): CCc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: HPSRIPSARSRQLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 31730 nM (pChEMBL 4.5)
Descriptors: MW 426.5, ALogP 1.82, HBA 6, HBD 2, PSA 110.16, QED 0.62
Compound (SMILES): OCC(Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: OYVBBBNYTNSCKF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): COC(=O)c1cc2c(OC(C)C)cc(OC(C)C)cc2[nH]1
InChIKey: ZNFMBFABCSHXPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 291.35, ALogP 3.53, HBA 4, HBD 1, PSA 60.55, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c1ccc(OC(F)(F)F)cc1c[n+]2CCO.[Br-]
InChIKey: FGNSEVBTNWEEPY-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 338.31, ALogP 3.18, HBA 3, HBD 1, PSA 42.57, QED 0.59
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCCN(C)C)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: TWPNEGWXIKLOEN-LAABLSLUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 378.47, ALogP 2.03, HBA 6, HBD 1, PSA 80.4, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(C(=O)OCC(O)CO)c[nH]2)cc1OC
InChIKey: YYELJRSRWFEMJE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using p-NP-TMP as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 411.44, ALogP 0.67, HBA 9, HBD 4, PSA 143, QED 0.33
Compound (SMILES): CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OC(=O)NCCN(C)C2CC2c2ccccc2)cc1)c1ccccc1
InChIKey: JVXKLASRKAZHCD-OBEQGSJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of C-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 603.81, ALogP 7.57, HBA 5, HBD 1, PSA 54.04, QED 0.15
Compound (SMILES): O=C1C(c2cc(-c3cccc(F)c3)no2)=CS(=O)(=O)c2ccccc21
InChIKey: YUHVRPVTPXHDDO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 355.35, ALogP 3.49, HBA 5, HBD 0, PSA 77.24, QED 0.7
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccncc3)nc2)c2ncn(C(C)C)c2n1
InChIKey: NPMNSMOOUPMFMV-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.53, ALogP 3.66, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-n2c(CCl)nc3c(sc(=S)n3-c3ccc(F)cc3)c2=O)c1
InChIKey: DJJWJGGBRNAFPU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 463.94, ALogP 4.86, HBA 8, HBD 0, PSA 58.28, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QGRMAHCOAQIFRV-QCYANDKHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 438.35 nM (pChEMBL 6.360000133514404)
Descriptors: MW 626.89, ALogP 6.31, HBA 6, HBD 3, PSA 98.58, QED 0.35
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2cccc(F)c2)cc1
InChIKey: GJWQQIAKNLOZBB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.47, ALogP 5.14, HBA 2, HBD 2, PSA 48.13, QED 0.5
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cccc(C#N)c1
InChIKey: UCROUMGLMCLSPK-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.74, ALogP 2.44, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): O=c1cc(O)cc(CCCCCc2ccccc2)[nH]1
InChIKey: HFBVCBYKUCRPDA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 257.33, ALogP 3.04, HBA 2, HBD 2, PSA 53.09, QED 0.78
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NC(C)c2ccccc2)c1
InChIKey: LDXZFQWWXMRMAS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 353.47, ALogP 3.84, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)c3ccc(-c4c[nH]c(=O)[nH]c4=O)nn3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VEHUIWKMCBAZHU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 897.39, ALogP 5.85, HBA 12, HBD 4, PSA 213.65, QED 0.09
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CCCNC2)n1
InChIKey: XMWUCMFVDXDRDE-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 601.13, ALogP 6.41, HBA 8, HBD 3, PSA 118.13, QED 0.19
Compound (SMILES): O=c1cc(-c2cn(Cc3ccc(F)cc3)c3ccccc23)oc2cc(O)cc(O)c12
InChIKey: ARBMYWNALBXGEJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXbeta using LPC18:1 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.39, ALogP 5.01, HBA 5, HBD 2, PSA 75.6, QED 0.45
Compound (SMILES): c1cc(-c2cnc3nccn3c2)ccn1
InChIKey: LQHYFOYCBUOKDP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 196.21, ALogP 1.79, HBA 4, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): C[C@H]1CN(C)CC[C@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-GMWJYZTKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using midazolam as substrate incubated for 30 mins in presence of NADPH by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CN(C)Cc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
InChIKey: AXAOANAEDQBACM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 291.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 426.57, ALogP 4.11, HBA 5, HBD 1, PSA 51.29, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: SPKBOJGYXDDTFQ-JGTVIKBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1053.32
Compound (SMILES): CCCCNC(=O)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: SRTRSLGKVCJVPS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 501.41, ALogP 4.08, HBA 4, HBD 2, PSA 85.51, QED 0.5
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCC(=O)c3ccco3)cc2)C(=O)N1
InChIKey: LUJOIDGTISMCRJ-HNQUOIGGSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.33, ALogP 1.85, HBA 6, HBD 2, PSA 114.71, QED 0.46
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C3(c4ccccc4)CCCC3)C[C@@H]21
InChIKey: KOUVVHAGIUSYCU-ZONLJJFTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.59, ALogP 2.19, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): c1ccc(CCCNCc2cccc(OCc3ccccc3)c2)cc1
InChIKey: HSYYEJUJRZEPHD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 331.46, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)F)cc2)cc1
InChIKey: CMAPQJUXRZZQCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.48, ALogP 0.51, HBA 6, HBD 2, PSA 140.47, QED 0.62
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
InChIKey: RBOAUACOQMQNBF-ROUUACIJSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 588.59, ALogP 4.8, HBA 8, HBD 3, PSA 118.13, QED 0.19
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H](N2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)CC1
InChIKey: MUCIKEBGJHYZHX-IDAZLTFKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 599.17, ALogP 6.19, HBA 6, HBD 0, PSA 85.38, QED 0.29
Compound (SMILES): CCCCN1c2ccccc2Sc2ccc(C(=O)c3c(-c4ccccc4)nc4ccccn34)cc21
InChIKey: SXACSLWFEBWRKU-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 475.62, ALogP 7.64, HBA 5, HBD 0, PSA 37.61, QED 0.24
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)CC1
InChIKey: IMWRFRPSOKMRBR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 518.58, ALogP 5.44, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1cnc(C#N)nc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BTZMMURJKVDDJM-BUNACBEFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471.44, ALogP 1.89, HBA 8, HBD 2, PSA 129.17, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2cccs2)c1
InChIKey: NLDHJQFTOZAGEQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 471.59, ALogP 4.93, HBA 7, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): Cl.O=c1ccc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc2o1
InChIKey: AWFNAFFPAPFNBN-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 33.31 nM (pChEMBL 7.480000019073486)
Descriptors: MW 394.38, ALogP 3.3, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): CCCCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: JNJNPGMSRQFTBO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 290.41, ALogP 1.47, HBA 4, HBD 2, PSA 47.61, QED 0.62
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](CC#N)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: GWZUUTXFEHQPOR-XIKOKIGWSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.84, ALogP 4.45, HBA 5, HBD 0, PSA 84.02, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NCc1ccccn1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: XCEXCJKQYWWEPQ-LRGYGIHKSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 475.4
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: SMPJAIHDXYRPIW-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to GST-tagged HIF-2alpha PASB domain (unknown origin) (240 to 350 residues) assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 380.75, ALogP 5.57, HBA 3, HBD 1, PSA 55.13, QED 0.65
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(c3noc(=O)[nH]3)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: UCGIFFWTRCBGGH-WQMNMMTGSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 584.69, ALogP 4.24, HBA 7, HBD 3, PSA 135.55, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2C(C)(C)C)c(OC)c1
InChIKey: ADGLTMBZWRYEQK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 328.41, ALogP 4.65, HBA 3, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)NCCc3ccccc3)nc2c1
InChIKey: PZVOKPYIPLOWFN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.5, ALogP 3.96, HBA 5, HBD 1, PSA 75.01, QED 0.59
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CC[C@H](C(N)=O)C4)ccc3c2O)cn1
InChIKey: XMCIAZOXXWMQPU-ZDUSSCGKSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.43, ALogP 0.84, HBA 8, HBD 3, PSA 158.12, QED 0.55
Compound (SMILES): CN1CCC(NC(=O)[C@H]2CC[C@H](NC(=O)c3cnc4nc3Nc3ccc(C#N)c(c3)OC/C=C\CN4)CC2)CC1
InChIKey: UTPPAOMSIMPNEQ-UHCXJUERSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.66, ALogP 2.95, HBA 9, HBD 4, PSA 144.3, QED 0.43
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)NCCNC(=O)c3ccc(-c4c[nH]c(=O)[nH]c4=O)nn3)cc2Br)cccc1-c1ccccc1
InChIKey: VCVXRNQRXUDZPL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 752.67, ALogP 4.74, HBA 8, HBD 4, PSA 162.17, QED 0.13
Compound (SMILES): O=C1Nc2cccc(NS(=O)(=O)c3ccccc3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: DJZCRVDHSGEMGO-WJDWOHSUSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 416.46, ALogP 3.86, HBA 4, HBD 3, PSA 103.95, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCc3[nH]c(NCc4ccccc4)nc(=O)c3C2)cc1
InChIKey: LUJYKZPPRXLFHN-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.53, ALogP 2.34, HBA 6, HBD 2, PSA 95.16, QED 0.63