lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccccc1SCC1CCC(=O)NC1=O
InChIKey: SIOFICOBFVEIDG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 293.34, ALogP 1.62, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCNc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: JJWLIXJPPKOFQJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 795.9, ALogP 4.41, HBA 11, HBD 3, PSA 180.75, QED 0.14
Compound (SMILES): COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cc(Cl)cc(CS(N)(=O)=O)c3)[C@@H]2C)c1Cl
InChIKey: IJRPTJDGFDXTOD-ZDUSSCGKSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 523.44, ALogP 3.95, HBA 6, HBD 1, PSA 107.52, QED 0.55
Compound (SMILES): O=c1[nH]c(C2CCCC2)nc2cc(O)c(O)c(O)c12
InChIKey: BQDMDNNSBOIETP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 262.26, ALogP 1.7, HBA 5, HBD 4, PSA 106.44, QED 0.59
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)Nc1ccc2ncsc2c1
InChIKey: CKSDNMZHQDLOQF-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.96, ALogP 2.8, HBA 10, HBD 3, PSA 131.62, QED 0.31
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2C1CCCC1
InChIKey: DSWYJPIJMLKEKX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.92, ALogP 4.79, HBA 5, HBD 1, PSA 92.55, QED 0.42
Compound (SMILES): Cc1cc(N)nc(-c2c(Cl)c3c4c(ncnc4c2F)N2CCN(C(=O)/C=C/c4nccc5c4CNCC5)C[C@H]2CO3)c1C(F)(F)F
InChIKey: GVXIMAJWDKDNES-YATRRXNKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 655.06, ALogP 4.56, HBA 9, HBD 2, PSA 122.39, QED 0.24
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc2c1N(C)[C@@H](C)c1nn(C)nc1-2
InChIKey: DHPBZFMMWHUXAA-FUPFOCIHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 445.53, ALogP 4.07, HBA 8, HBD 2, PSA 105.04, QED 0.55
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN(CC)CC)cc1
InChIKey: XGPIOQLTEPASLD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 421.61, ALogP 5.46, HBA 6, HBD 1, PSA 59.97, QED 0.39
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1Cl)c1ccccc1
InChIKey: FVJYGCLTHOBZSJ-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.82, ALogP 3.08, HBA 3, HBD 3, PSA 100.87, QED 0.62
Compound (SMILES): CN1CCc2cc(Nc3nc(Nc4ccccc4S(=O)(=O)N(C)C)c4c(-c5cccnc5)c[nH]c4n3)ccc2C1
InChIKey: WFYAMCXZFAQCDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 554.68, ALogP 4.75, HBA 8, HBD 3, PSA 119.14, QED 0.26
Compound (SMILES): Nc1ccncc1Br
InChIKey: DDQYSZWFFXOXER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase RT52A mutant using ABTS as substrate preincubated with compound for 1 hr followed by template-primer addition for 1 hr and measured 20 mins after substrate addition by absorbance based Roche colorimetric assay
Measurement: IC50 = 2100000 nM (pChEMBL 2.680000066757202)
Descriptors: MW 173.01, ALogP 1.43, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2ccc(O)cc2)on1
InChIKey: UQYKLLXHDOMVBG-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of His-tagged MLLT1 YD domain (unknown origin) assessed as disruption of protein binding to histone peptide using biotinylated histone peptide as substrate by AlphaScreen assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 272.3, ALogP 2.72, HBA 4, HBD 2, PSA 75.36, QED 0.9
Compound (SMILES): CCOc1ccc2ccccc2c1-c1ccc(O)c(O)c1
InChIKey: MKNQAMFLDJGGMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 280.32, ALogP 4.32, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: AVXZGSSHGFLSMF-LEQFIKLCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 893.51, ALogP 2.5, HBA 10, HBD 8, PSA 289.29, QED 0.06
Compound (SMILES): COCCNC(=O)CCCCn1cc(-c2ccc(NC(=O)C(NCC(C)c3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIKey: CGAKHHWLIFYGNQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by radiometric assay
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 593.73, ALogP 4.82, HBA 8, HBD 3, PSA 133.96, QED 0.16
Compound (SMILES): CC(C)(N)/C=C/[S+]([O-])(=NC#N)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: CUMVGZXRXHXLAF-MDZDMXLPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 1 hrs in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.51, ALogP 2.9, HBA 5, HBD 3, PSA 126.36, QED 0.54
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccccn3)nc21
InChIKey: OEDNSMUSUBPPLN-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.44, ALogP 2.08, HBA 8, HBD 3, PSA 106.57, QED 0.65
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3cnco3)c2c1
InChIKey: RXENIAKRKWXMDC-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 355.4, ALogP 4.58, HBA 5, HBD 2, PSA 90.53, QED 0.56
Compound (SMILES): C=C(F)C(=O)Nc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(-n2ccc(C(=O)Nc3c(CC)cccc3CC)c2)c2cn[nH]c2n1
InChIKey: YONNTFDADOFLRR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 664.75, ALogP 5.35, HBA 9, HBD 4, PSA 153.17, QED 0.15
Compound (SMILES): O=C(Nc1cc[nH]c(=O)c1)c1ccc(C(F)(F)F)cc1N1CCC(C(F)(F)F)CC1
InChIKey: DDJFFOCCZAPMEO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 in HEK293 cells under resting state
Measurement: IC50 = 513.33 nM (pChEMBL 6.289999961853027)
Descriptors: MW 433.35, ALogP 4.42, HBA 3, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): C1=NC=NC1C(CCCCc1ccccc1)c1ccccc1
InChIKey: ZLCYKZCPJZLUIB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 25003.45 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.41, ALogP 4.66, HBA 2, HBD 0, PSA 24.72, QED 0.66
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])O)c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: XHWIRFKQZFSILU-MKMLRUMESA-K
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CN1CCCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: RFOWEVIHKPOKTL-QPEQYQDCSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(CC4CCCC4)c(C#N)c3)c(Cl)c2)cc1
InChIKey: KRTDGDXVPDKZOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 555.53, ALogP 7.24, HBA 4, HBD 1, PSA 87.03, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3C2CC2)cc1
InChIKey: AZSLAPRJSHXKSO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.61, ALogP 6.05, HBA 4, HBD 1, PSA 75.05, QED 0.39
Compound (SMILES): CNc1nc(=O)c(-c2ccccc2)c2cc(C(F)(F)F)ccn12
InChIKey: SQANVVFQSDPTQN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 319.29, ALogP 3.42, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): Cn1ncc2c(NCC3CC(C(F)(F)F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: NQOIZDXEJFKWNA-PXCJXSSVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.46, ALogP 3.48, HBA 7, HBD 3, PSA 93.68, QED 0.54
Compound (SMILES): NS(=O)(=O)Oc1ccc(CC(c2ccc(Cl)cc2)n2cncn2)cc1Br
InChIKey: LNERVIZZJUSCIA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.74, ALogP 3.11, HBA 6, HBD 1, PSA 100.1, QED 0.61
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1)c1ccccc1
InChIKey: GJBCBUWMZBIATH-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 334.38, ALogP 2.42, HBA 3, HBD 3, PSA 100.87, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C/n2cnn(C)c2=O)cc1
InChIKey: KSEMDUCHYWHWSE-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 279.32, ALogP 0.79, HBA 6, HBD 0, PSA 73.96, QED 0.83
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: GSNHKUDZZFZSJB-XDZVQPMWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 60 mins by Fluo-4 AM calcium flux based FLIPR assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(Cl)cc2)cn1
InChIKey: WGOOKCIBPGYHPX-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 537.91, ALogP 5.55, HBA 6, HBD 2, PSA 117.11, QED 0.29
Compound (SMILES): Brc1ccc(COc2ccc(CNCc3ccccc3)cc2)cc1
InChIKey: RKUKPSKQYRRHMD-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): c1ncc(-c2ccc(-c3nnn[nH]3)cc2)cn1
InChIKey: XJIVYFWHVFOGGL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 224.23, ALogP 1.32, HBA 5, HBD 1, PSA 80.24, QED 0.71
Compound (SMILES): CCCCCOC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: QGOVCBUZXYXDTF-GOTSBHOMSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.01, ALogP 5.25, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): CCC1CN(C(=O)NCC(F)(F)F)CC1c1nc(N)nc2[nH]ccc12
InChIKey: UKGYRIHRUPOADL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 356.35, ALogP 2.24, HBA 4, HBD 3, PSA 99.93, QED 0.79
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccn(-c4ccccc4F)n3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: HFMBTNIIAHHRKR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 524.34, ALogP 5.03, HBA 7, HBD 2, PSA 102.04, QED 0.34
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(Br)cc2)s1
InChIKey: JEVKSBYHGLCEPT-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 incubated for 1 hr in presence of NADPH by microplate reader analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 601.49, ALogP 3.58, HBA 11, HBD 5, PSA 170.68, QED 0.05
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(CC3CCCC3)c3cc(NC(C)c4ccccn4)ccc23)cc1
InChIKey: NIJGVJZOHVKVIA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.6, ALogP 6.61, HBA 5, HBD 1, PSA 70.71, QED 0.35
Compound (SMILES): CS(=O)(=O)c1cncc(CCc2nc(OCc3cccc(-c4cccc(-c5ccc6c(c5)C[C@H](N)C6)c4Cl)c3Cl)c(Br)cc2CN2CCCC[C@@H]2C(=O)O)c1
InChIKey: RWXFSGOBKYQVDS-XWDCEDKXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-L1/PD-L1 interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 864.69, ALogP 8.51, HBA 8, HBD 2, PSA 135.71, QED 0.13
Compound (SMILES): Cn1ncc2c(NC3CCC(C(F)(F)F)CC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ZEFVHBMLDNPPKL-DQPZFDDXSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 433.48, ALogP 4.01, HBA 7, HBD 3, PSA 93.68, QED 0.54
Compound (SMILES): Nc1ncc(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)cc1C(F)(F)F
InChIKey: ZUFWZRUSCCHRNT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.38, ALogP 2.17, HBA 8, HBD 1, PSA 99.28, QED 0.83
Compound (SMILES): Cc1nc2c(Cl)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIKey: ROQJPHBKVRNQBS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 557.74, ALogP 6.09, HBA 6, HBD 2, PSA 97.11, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc(=O)n(C)c3c2)c(C)n1
InChIKey: NIKNWIMZQISDHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to human partial length BRD7 bromodomain (125 to 254 residues) expressed in mammalian expression system by BROMOscan KdELECT analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 294.35, ALogP 3.23, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): COc1cc(-c2nc3ccc(NCC4CCN(Cc5ccccc5)CC4)cc3c(=O)[nH]2)cc(OC)c1OC
InChIKey: GYLBFIZOOOVEFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 514.63, ALogP 4.94, HBA 7, HBD 2, PSA 88.71, QED 0.33
Compound (SMILES): N[C@@H](COP(=O)(O)OCCOC(=O)CC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: DDZQNDMNDPBJLH-SANMLTNESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 599.53, ALogP 3.7, HBA 10, HBD 3, PSA 188.75, QED 0.09
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n3ncc(C4=CCCCC4)c3n2)nc1
InChIKey: NPBXKRJRSBBGKV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 10612 nM (pChEMBL 4.96999979019165)
Descriptors: MW 530.66, ALogP 4.94, HBA 9, HBD 3, PSA 130.54, QED 0.31
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4nccs4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: HUWRCJDUOUAZFC-PFHKOEEOSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 0.13, HBA 12, HBD 4, PSA 166.23, QED 0.34
Compound (SMILES): Cc1ccc2nc(COC(=O)c3cccc4[nH]ncc34)cn2c1.Cl
InChIKey: MAZGFAXDFFZGPW-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 306.32, ALogP 2.88, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(OCCc2ccc[n+]([O-])c2)cc1
InChIKey: VUNIDJDTOBBPNQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.25, ALogP 1.85, HBA 4, HBD 0, PSA 79.31, QED 0.36
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)C#CC3CCNC3)CCN42)c1C(F)(F)F
InChIKey: OCXBMXRMPYPZGF-AKQSQHNNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 685.15, ALogP 3.75, HBA 10, HBD 2, PSA 121.97, QED 0.39
Compound (SMILES): Cn1cnc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)c1
InChIKey: GXCIYIPHKJJXEA-HWKANZROSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 404.37, ALogP 1.74, HBA 6, HBD 0, PSA 76.9, QED 0.73
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C#N)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JBSWLRACRUHIAO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.45, ALogP 3.39, HBA 5, HBD 1, PSA 110.94, QED 0.72
Compound (SMILES): CNCCCN1C(=O)CSC1c1ccc(Cl)cc1Cl.Cl
InChIKey: KCXNTPMIYDEWBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 319.26, ALogP 3.18, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: TUIZACKZGMXVOP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 568.06, ALogP 6.5, HBA 6, HBD 1, PSA 65.9, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: MXYZFNJJVQDDJO-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 3367.85
Compound (SMILES): Cl.O=C(NC1CCNCC1)c1cc(C2CC2)on1
InChIKey: PGCVPPGUBIZDCE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to full length recombinant SMYD3 (unknown origin) overexpressed in Escherichia coli Rosetta cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 235.29, ALogP 1.03, HBA 4, HBD 2, PSA 67.16, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: NNMVDGFJIPMXNA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 345.41, ALogP 3.15, HBA 5, HBD 2, PSA 77.93, QED 0.58
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: YHLMNHFXQQXBQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 409.54, ALogP 3.32, HBA 8, HBD 3, PSA 102.91, QED 0.44
Compound (SMILES): Cc1ccc2c(C3=C(c4ccc5ccccc5c4)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIKey: REFSPRNYQRIANF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.54, ALogP 4.96, HBA 5, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)CCCn2cc(CC(=O)O)nn2)c1
InChIKey: ZFFNUUKPQOVZQL-GMAHTHKFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibition constant preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 506.54, ALogP 2.18, HBA 7, HBD 3, PSA 150, QED 0.34
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)c(O)c1
InChIKey: LLNGYVRPMBXGNO-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.24, ALogP 5.33, HBA 4, HBD 3, PSA 84.58, QED 0.53
Compound (SMILES): Nc1cccc(N[C@H]2CCC(=O)NC2=O)c1
InChIKey: HWWKOVGSUZFLBU-VIFPVBQESA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.24, ALogP 0.49, HBA 4, HBD 3, PSA 84.22, QED 0.5
Compound (SMILES): O=C1C(Cc2cccn2Cc2ccccc2)c2ccccc2N1c1c(Cl)cccc1Cl
InChIKey: OINXZFCFHJEMFK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.37, ALogP 6.85, HBA 2, HBD 0, PSA 25.24, QED 0.33
Compound (SMILES): CCC1(CC)CC(OCCCNCc2cccc(C(F)(F)F)n2)(c2ccccn2)CCO1
InChIKey: FGCAUQWFZKMPKW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.53, ALogP 5.26, HBA 5, HBD 1, PSA 56.27, QED 0.5
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccc4ncsc4c3)nc2c1F
InChIKey: BIRHHMBHEAYHAR-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 519.54, ALogP 4.03, HBA 10, HBD 2, PSA 109.67, QED 0.35
Compound (SMILES): CC(C)=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc2cnn(CCN(C)C)c12
InChIKey: PDYPKAVVKLEPDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 508.63, ALogP 5.19, HBA 8, HBD 2, PSA 92.9, QED 0.28
Compound (SMILES): O=C1c2cc(Cl)ccc2CCC1c1cccnc1
InChIKey: RCBZARSYIFQZOX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Binding affinity to Sprague-Dawley rat testicular microsome CYP17A1 assessed as inhibition constant
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 257.72, ALogP 3.65, HBA 2, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): CNc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OCC(F)(F)F)n1
InChIKey: GRCMGAZXDNUMRB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in rat FRT cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.25, ALogP 2.51, HBA 8, HBD 2, PSA 115.1, QED 0.61
Compound (SMILES): O=c1ccoc(/C=C/c2ccc(N3CCCCC3)cc2)c1O
InChIKey: IYFHKFJHVVTICQ-RMKNXTFCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation
Measurement: IC50 = 33430 nM (pChEMBL 4.480000019073486)
Descriptors: MW 297.35, ALogP 3.51, HBA 4, HBD 1, PSA 53.68, QED 0.94
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3ccccc3F)cc1)CC2.[Br-]
InChIKey: AYYJRNQJKNYETR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 495.57, ALogP 5.14, HBA 3, HBD 0, PSA 42.65, QED 0.36
Compound (SMILES): COC(=O)/C=C/C(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
InChIKey: QTYBOOSILQXQQT-OUKQBFOZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 520.77, ALogP 6.47, HBA 4, HBD 0, PSA 63.68, QED 0.2
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCN4CCC3CC4)c3c2CCC3)cc1C(F)(F)F
InChIKey: XUPLVTZAFJTIQB-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS activity in human A-375 cells using C6 ceramide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 20 hrs by UDP-Glo based luminometric analysis
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 434.46, ALogP 3.31, HBA 5, HBD 0, PSA 50.6, QED 0.74
Compound (SMILES): COC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: WTTFVLDSGXCHBZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 466.95, ALogP 2.4, HBA 8, HBD 5, PSA 137.5, QED 0.19
Compound (SMILES): Cc1cc(Nc2nc(-c3ccc(O)cc3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
InChIKey: LGFCXFOLVMPSMW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 415.5, ALogP 3.53, HBA 7, HBD 3, PSA 93.2, QED 0.47
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](Nc3ccccc3)C2)n2nccc2n1
InChIKey: XZSKAGLXTOJPSO-WKILWMFISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 321.43, ALogP 3.91, HBA 5, HBD 2, PSA 54.25, QED 0.75
Compound (SMILES): Cc1nnc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)s1
InChIKey: ZSAXXMRYFIVGKD-GZMMTYOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.37, ALogP 2.67, HBA 5, HBD 1, PSA 71.01, QED 0.82
Compound (SMILES): O=C(O)C1=CN(CC/C=C/c2ccccc2-c2ccc(Cl)cc2Cl)CCC1
InChIKey: KFGISECANGAYRK-XVNBXDOJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]-GABA uptake
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 402.32, ALogP 6.13, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccncc3)CC2)cn1
InChIKey: KDVLUQAJFZWPGB-GORDUTHDSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.39, ALogP 1.48, HBA 5, HBD 0, PSA 75.63, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(OC)c2)nc1C
InChIKey: WGLGIHWVEYEJFZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.45, ALogP 2.4, HBA 7, HBD 2, PSA 106.62, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: AYXFWPSPCQNMLC-LKLZPQJISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 596.73, ALogP 2.06, HBA 6, HBD 6, PSA 172.73, QED 0.14
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)nn23)cc1OC
InChIKey: WWWYHMHAQIPOIE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 586.65, ALogP 4.36, HBA 9, HBD 1, PSA 127.6, QED 0.35
Compound (SMILES): Cn1nc(Cc2ccc(NS(N)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: ZBMUKGSKMVACJQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 344.4, ALogP 1.14, HBA 5, HBD 2, PSA 107.08, QED 0.74
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)C[C@H](CCCN(C)C(=O)O[C@@H]2CC/C=C/CCC2)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: QZQODGNBPMCALJ-WGKNZERSSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 680.83, ALogP 6.24, HBA 11, HBD 2, PSA 165.85, QED 0.15
Compound (SMILES): O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCOCC(=O)Nc1ccc([As](O)O)cc1
InChIKey: LVLQXXIZZCECQT-TZBSWOFLSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins by Celltiter-glo luminescent analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 660.62
Compound (SMILES): c1ccc(-c2ccc(OCCCCN3CCCCC3)cc2)cc1
InChIKey: HFGMLKMDIJBPPN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 309.45, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): c1cc2n(c1)CCN=C2c1ccncc1
InChIKey: HMVTVEIYHBFLGI-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to biotinylated SOS1 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 960000 nM (pChEMBL 3.0199999809265137)
Descriptors: MW 197.24, ALogP 1.73, HBA 3, HBD 0, PSA 30.18, QED 0.68
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCN(Cc2ccc(C#N)nc2)[C@@H](C)C1
InChIKey: ZUDFOFBHPJHVPB-HOCLYGCPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.577 nM (pChEMBL 9.239999771118164)
Descriptors: MW 403.49, ALogP 2.65, HBA 6, HBD 3, PSA 109.73, QED 0.6
Compound (SMILES): COCCn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(C)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: IHDQTTUADPDHJK-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.56, ALogP -0.65, HBA 12, HBD 4, PSA 165.81, QED 0.33
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc2cc(Nc3nccc(-c4sc(NC)nc4C)n3)ccc2[nH]1
InChIKey: HBLFYECMSPRSTI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to wild type Nur77 ligand binding domain (unknown origin) assessed as decrease in fluorescence intensity incubated for 30 secs by fluorescence spectrophotometric analysis
Measurement: Kd = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 492.65, ALogP 4.64, HBA 8, HBD 4, PSA 110.86, QED 0.23
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: BVQHGFDIIGLBQA-XQHVLUPWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1074.25
Compound (SMILES): CCn1ncc2c(C(=O)Nc3ccc4[nH]ncc4c3)cc(C3CC3)nc21
InChIKey: HRSNURHSTNOQHK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 346.39, ALogP 3.46, HBA 5, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): CC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3c2ccc(=O)n3CCO)c1
InChIKey: GZJWBORTPRHICU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 513.52, ALogP 4.64, HBA 6, HBD 3, PSA 101.18, QED 0.34
Compound (SMILES): Cc1ccc(CCOc2ccc(Cl)c3ccccc23)c(C)[n+]1[O-]
InChIKey: QAUXHGFMBUQYHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 327.81, ALogP 4.36, HBA 2, HBD 0, PSA 36.17, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1SCc1ccc(F)cc1
InChIKey: QSXJROHZJFBGNA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.47, ALogP 4.47, HBA 7, HBD 0, PSA 69.9, QED 0.43
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(CNC5)C4)cc3OC)c12
InChIKey: PTAOCICYHQCACQ-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 466.59, ALogP 2.29, HBA 10, HBD 4, PSA 136.03, QED 0.35
Compound (SMILES): CCNc1ccc(C)c(Nc2c(CC)cccc2CC)n1
InChIKey: JVPYQBDAGPJQET-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 283.42, ALogP 4.69, HBA 3, HBD 2, PSA 36.95, QED 0.81