lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc2N)cn1
InChIKey: IXDQKTZMNIYQDV-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 238.29, ALogP 2.87, HBA 3, HBD 1, PSA 55.98, QED 0.51
Compound (SMILES): CC(n1cc(-c2cncc(-n3cccn3)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: VEMQXBIKFUWAIM-GWQXNCQPSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.62, ALogP 3.11, HBA 10, HBD 1, PSA 98.69, QED 0.4
Compound (SMILES): Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1cc(NC(=O)C2CC2)ccc1Cl
InChIKey: SONTUNAXQKQBMU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.91, ALogP 5.04, HBA 3, HBD 2, PSA 71.09, QED 0.57
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIKey: JXYCOGPSLILUKU-UHFFFAOYSA-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 HPLC-MS analysis
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 479.46, ALogP 3.35, HBA 5, HBD 2, PSA 89.13, QED 0.66
Compound (SMILES): CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIKey: JAHXBUXBMVKFHR-NJAFHUGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 271.4, ALogP 3.47, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC[C@@H](C)[C@@H](Cn1cc(C(F)(F)F)[n+](Cc2ccccc2)c1)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Br-]
InChIKey: JJKPPFRPHWWDAF-KTWHHOSASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 507.15 nM (pChEMBL 6.289999961853027)
Descriptors: MW 581.5, ALogP 7.12, HBA 2, HBD 2, PSA 49.94, QED 0.22
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3c[nH]cn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: NETLBLZKAAXPDW-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)nc(N3CCCCC3)c2C#N)cc1
InChIKey: JSFJWOCNMBCWPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 317.4, ALogP 3.37, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1cncs1
InChIKey: FCKLOAOBASJLMM-ONNFQVAWSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 354.17, ALogP 3.24, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)cc(OC)c1OC
InChIKey: CBNKSZCCULQERW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.49, ALogP 4.64, HBA 7, HBD 4, PSA 134.42, QED 0.3
Compound (SMILES): Cn1nnc(-c2c(CC(=O)N(C3CC4(CC4)C3)[C@@H](C(=O)NC34CC(C)(C3)C4)c3ccccc3Cl)cnn2C)n1
InChIKey: VISPMBIEPDUAHZ-JJKUMZFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 549.08, ALogP 3.38, HBA 8, HBD 1, PSA 110.83, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccccc43)C(=O)N2C2CC2)cc1
InChIKey: MLHUUOLCASLXHL-XTRLNYPVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase I catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 950.5 nM (pChEMBL 6.019999980926514)
Descriptors: MW 440.51, ALogP 2.42, HBA 6, HBD 2, PSA 121.93, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1/C(=N\N)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: ORWCWLDZKWAUKH-INKHBPHZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.49, ALogP 4.65, HBA 7, HBD 2, PSA 123.77, QED 0.27
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2cccc(Br)c2)c2ccccc21.[Br-]
InChIKey: KLCLVFVMAZGCMK-YCBFMBTMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 169.75 nM (pChEMBL 6.769999980926514)
Descriptors: MW 676.48, ALogP 8.21, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): CCn1nccc1-c1cc(-c2nnco2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIKey: XRIFBYFFQUWODJ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.39, ALogP 3.8, HBA 8, HBD 0, PSA 87.45, QED 0.46
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCC(=O)[C@@H]3CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C4CCCCC4)C(=O)N3)C(N)=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIKey: WNJSYTIXYOFSLF-OVDHFAKBSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1387.76
Compound (SMILES): Cc1csc(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCNC(=O)CN3CCN(CCn4c(CCc5ccc(OCCCN(C)C)cc5)nc5cc(-c6c(C)noc6C)ccc54)CC3)C(C)(C)C)cc2)n1
InChIKey: YHFJHCLNCJNATP-FIQOJKKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1072.39
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)C3(C(=O)NCCOCCOCCNC(=O)CCN4CCC(NC(=O)c5cc(Cl)c(N)c6c5OCC6)CC4)CCCC3)CC2)c2c1CCO2
InChIKey: FYRNVOINSRGXSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1118.17
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIKey: GQJXPJQEGCYZJM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 500.39, ALogP 1.8, HBA 9, HBD 1, PSA 135.78, QED 0.38
Compound (SMILES): COc1cccc(-c2c(CC(=O)N(C3CCCC3)C(C(=O)NC34CC(C)(C3)C4)c3ccccc3)cnn2C)c1F
InChIKey: ONCKQUBOVIPKFS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 544.67, ALogP 5.35, HBA 5, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(Cl)cc4)C3=O)c(F)c2F)C1
InChIKey: OGKCQBKLFFAROJ-IAGOWNOFSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 receptor expressed in CHO cells assessed as forskolin/IBMX-induced intracellular cAMP level incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 477.94, ALogP 3.69, HBA 4, HBD 2, PSA 67.92, QED 0.69
Compound (SMILES): CN(CCO)C(=O)C1CC=C(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIKey: HEDRQSGCZPWXEY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.63, ALogP 4.35, HBA 5, HBD 1, PSA 79.31, QED 0.64
Compound (SMILES): CCC[C@@H](NCc1ccc(OCc2cccc(-c3ccccc3)c2C)nc1OC)C(=O)Nc1ccccc1N
InChIKey: DQZAORDDHIOIHY-GDLZYMKVSA-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) protein-protein interaction by HTRF assay
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 524.67, ALogP 6.12, HBA 6, HBD 3, PSA 98.5, QED 0.19
Compound (SMILES): Cc1ccc(C2OC3(C(=O)c4ccccc4C3=O)C3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C23)cc1
InChIKey: OFJOQMMYCMPPEC-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to TIM-3 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 506.34, ALogP 5, HBA 5, HBD 0, PSA 80.75, QED 0.36
Compound (SMILES): C[C@H](N)C(=O)N1Cc2ccc(-c3cccc(-c4ccc5c(c4)OCCO5)c3Cl)cc2C1.Cl
InChIKey: UXFCXEVFBMNXML-RSAXXLAASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 434.92, ALogP 4.63, HBA 4, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc2ccccc2c1
InChIKey: LDROPEYYPUPGHY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.5, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: WEYFDJWBKSSMGR-IHSPPPAMSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 543.69, ALogP 4.26, HBA 6, HBD 1, PSA 91.42, QED 0.38
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: JZZYXECYPXBPIZ-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 524.75, ALogP 5.17, HBA 8, HBD 1, PSA 65.99, QED 0.43
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1cc(C(F)(F)F)[n+](Cc2ccccc2)c1.[Br-]
InChIKey: VLITWJRALPUNIE-JIDHJSLPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 297.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 615.52, ALogP 7.31, HBA 2, HBD 2, PSA 49.94, QED 0.16
Compound (SMILES): CNC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: XTIDZILUAJDIDL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 350.38, ALogP 1.85, HBA 4, HBD 3, PSA 103.95, QED 0.65
Compound (SMILES): CC1(N)CCN(c2ccc(Nc3ncc(-c4cnco4)c(-c4snc(N5CCC(N)C5)c4F)n3)cc2)CC1
InChIKey: ABJWTNZIEYRWJN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 535.65, ALogP 3.99, HBA 11, HBD 3, PSA 135.25, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc2[nH]ccc2c1
InChIKey: CFZCZKIZDCBNIU-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.76, ALogP 4.47, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): N#Cc1ccc(Nc2nccc(/C(=N/N)c3ccc(-c4ccc(C#N)cc4)cc3OC(F)(F)F)n2)cc1
InChIKey: XUJRGVRXXAWDGP-XBQJKBNESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 499.46, ALogP 5.24, HBA 8, HBD 2, PSA 133, QED 0.21
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1F
InChIKey: JJWHQRIKRLRICS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): CCOC(=O)c1c(OC(=O)c2ccc(Cl)cc2)sc2c1CCCCC2
InChIKey: GGRKGHDNZLXMDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins in presence of substrate
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 378.88, ALogP 5.07, HBA 5, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CC(C)(O)c1ncc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: VOARHSMDSPHWOA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.54, ALogP 2.86, HBA 6, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): COc1ccc(N2NC(=O)C(=Cc3cc(Br)cc([N+](=O)[O-])c3)C2=O)cc1
InChIKey: SJLASDZOGQMHBW-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of recombinant hexahistidine-tagged ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) using (5'FAM-d(CAT)r(GGm6ACA)d(TATGT)-3'BHQ1) as substrate preincubated with compound followed by substrate addition and measured after 1 hrs by MazF RNA endonuclease digestion based microplate reader analysis
Measurement: IC50 = 3848 nM (pChEMBL 5.420000076293945)
Descriptors: MW 418.2, ALogP 2.83, HBA 5, HBD 1, PSA 101.78, QED 0.36
Compound (SMILES): COc1ccnc(S(=N)(=O)/C=C/c2ccccc2Cl)c1
InChIKey: KORGLJTYHAMDED-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 308.79, ALogP 3.82, HBA 4, HBD 1, PSA 63.04, QED 0.93
Compound (SMILES): O=C(Nc1cccnc1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: YHYNQIDQKAQYPG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 75.87 nM (pChEMBL 7.119999885559082)
Descriptors: MW 314.35, ALogP 3.88, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: KKQODCUAPPTBRR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 432.34, ALogP 3.67, HBA 5, HBD 0, PSA 55.2, QED 0.63
Compound (SMILES): CNC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3Cl)cccc2[nH]1
InChIKey: NYNMUVREHXDTMV-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q695T7
Assay: Inhibition of human SLC6A19 expressed in MDCK cells co-expressing human TMEM27 using 13C6/15N-L-Isoleucine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by stable isotope uptake assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.89, ALogP 5.8, HBA 2, HBD 3, PSA 73.99, QED 0.33
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc2cccnc12
InChIKey: STNVFLUWNZKYSF-SOFGYWHQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 200.2, ALogP 2.48, HBA 3, HBD 0, PSA 56.03, QED 0.55
Compound (SMILES): O=C(CCn1[se]c2ccccc2c1=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: CJOLNNOJJAOKRV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate by colorimetric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.28
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3cc(C(C)(C)C)ccc3OC2)cc1C(=O)O
InChIKey: NZXSCTYAWPWVCC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 383.44, ALogP 4.02, HBA 4, HBD 1, PSA 79.98, QED 0.86
Compound (SMILES): C[C@@H]1OCCC[C@]1(C)Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: RVYCVHMZCLMHDI-OVWNDWIMSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in CCL20-stimulated human CD4+ Th17 T cells assessed as inhibition of calcium influx preincubated for 20 mins followed by CCL20 addition by FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 388.42, ALogP 1.2, HBA 8, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: HJBQYBNWGVISBY-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 552.81, ALogP 5.58, HBA 8, HBD 0, PSA 57.2, QED 0.35
Compound (SMILES): COc1cc(OC)cc(-c2cc3[nH]nc(/C=C/c4cnn(CCO)c4)c3cc2Cl)c1
InChIKey: UCPFOOSMQUEULF-ONEGZZNKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 424.89, ALogP 4.26, HBA 6, HBD 2, PSA 85.19, QED 0.46
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1CN1CCOCC1
InChIKey: CRZZKTYQBUPALN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE (unknown origin) preincubated for 30 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.42, ALogP 3.3, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): c1ccc2oc(Sc3ncnc4c3nnn4Cc3ccc(CN4CCOCC4)cc3)nc2c1
InChIKey: QCCKDHCKCPJWNE-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.54, ALogP 3.39, HBA 10, HBD 0, PSA 94.99, QED 0.35
Compound (SMILES): CC(C)CCN[C@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIKey: DVFCRTGTEXUFIN-LBPRGKRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.46, ALogP 1.21, HBA 5, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CCCCCCCCCCCCOc1cc(O)cc(CCCCCCCCC)n1
InChIKey: NMJFWKLIRDVCHM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.67, ALogP 8.38, HBA 3, HBD 1, PSA 42.35, QED 0.22
Compound (SMILES): O=C1N=C(NC2COC2)c2ccc(C(F)(F)F)cc2C12CCc1ncccc12
InChIKey: GAENRNYWNLTADD-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 387.36, ALogP 2.61, HBA 4, HBD 1, PSA 63.58, QED 0.82
Compound (SMILES): CN(C)CCOc1ccc(Nc2nc(Nc3ccc(C(F)(F)F)cc3)ncc2Br)c(C(N)=O)c1
InChIKey: PPJNDMLRLKIIFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged human recombinant full length JNK1 expressed in baculovirus-infected Sf9 cells using p38 substrate and ATP as substrate incubated for 5 hrs by ADP-Glo Kinase assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 539.36, ALogP 4.78, HBA 7, HBD 3, PSA 105.4, QED 0.36
Compound (SMILES): COc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)ns3)cnc2c1
InChIKey: QYAMWAZTENDTSS-QWRGUYRKSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.41, ALogP 1.97, HBA 8, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(OC)cc(CCCCC)cc1OCCCCCCCCCCCCOc1cc(CCCCC)cc(OC)c1[C@H]1C=C(C)CC[C@@H]1C(=C)C
InChIKey: OWTSCDLYUSVXAQ-NAZFTMCISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 823.3, ALogP 16.56, HBA 4, HBD 0, PSA 36.92, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc[nH]1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: FIABBNZVTFXPRR-WMZOPIPTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.09, HBA 3, HBD 3, PSA 91.06, QED 0.6
Compound (SMILES): CCN1CN(Cc2ccc(F)cc2)C(=O)S1
InChIKey: SOYNUXAMVWWDOG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 240.3, ALogP 2.69, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): C/C(=N\OCc1cn(-c2ccccc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: QTQPRWPOCJHVPB-ZVHZXABRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 452.5, ALogP 1.74, HBA 10, HBD 1, PSA 143.17, QED 0.33
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2coc(-c3cccc(C(F)(F)F)c3)c2)n1
InChIKey: PLCXBPDTPHEUKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 395.36, ALogP 4.2, HBA 6, HBD 1, PSA 85.09, QED 0.7
Compound (SMILES): COc1cc(N(C(C)=O)c2c(C#N)cnc3cc(OCCCN4CCCCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: YSPCRHYYNGWCFO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 557.48, ALogP 6.37, HBA 7, HBD 0, PSA 87.92, QED 0.28
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(N(C)C)c2)n1
InChIKey: RODVDPXFMUMMCW-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.44, ALogP 2.5, HBA 6, HBD 2, PSA 78.84, QED 0.71
Compound (SMILES): CN1CCN(CCOc2ccc(-c3nc4c(OC5(C)CC5)ncnc4n3Cc3ncccn3)c(Cl)c2)CC1
InChIKey: QBIIXQUYRXXESU-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta using dTTP as substrate incubated for 1 hr PPiLight inorganic pyrophosphate assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 535.05, ALogP 3.54, HBA 10, HBD 0, PSA 94.32, QED 0.32
Compound (SMILES): FC(F)(F)COc1ccsc1C1CNCCO1
InChIKey: LXFOHPHRPCIMJK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 4715 nM (pChEMBL 5.329999923706055)
Descriptors: MW 267.27, ALogP 2.35, HBA 4, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1cc(Cl)cc(-c2c(C(=O)O)[nH]c3c2CCc2ccccc2-3)c1
InChIKey: UEHGHDJFAALRNZ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 337.81, ALogP 5.11, HBA 1, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccc[n+]([O-])c1
InChIKey: CAUNBAQZJGNLFW-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.32, ALogP 3.93, HBA 5, HBD 1, PSA 87.39, QED 0.38
Compound (SMILES): CC(C)Oc1ccn2c(-c3cc(F)cc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: RSWVUZIIWLBQTE-RDJZCZTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.43, ALogP 3.43, HBA 6, HBD 2, PSA 63.48, QED 0.7
Compound (SMILES): COc1cc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)ccc1F
InChIKey: MQYVTUQHWCNFBX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.43, ALogP 4.77, HBA 5, HBD 4, PSA 115.96, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O)c1ccccc1
InChIKey: BACSDNAHVYSHCS-IBGZPJMESA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.45, ALogP 3.51, HBA 4, HBD 3, PSA 112.57, QED 0.54
Compound (SMILES): CNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccc(-c2ccc(C#N)cc2)cc1OC
InChIKey: CJWHYQSHVJSPFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 446.51, ALogP 4.95, HBA 7, HBD 2, PSA 106.65, QED 0.41
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCC(=O)NCCc3ccc(O)cc3)cc12
InChIKey: BFGXXMAUAAIIGM-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 524.62, ALogP 2.83, HBA 6, HBD 6, PSA 152.78, QED 0.11
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1cccc2nccn12
InChIKey: RZSMGEWGEXFGMS-UKTHLTGXSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 387.18, ALogP 3.43, HBA 3, HBD 1, PSA 46.4, QED 0.51
Compound (SMILES): Cn1ccc2ccc(COc3cccc(-c4ccc(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)c(F)c4)n3)cc21
InChIKey: PMDCUEJZSUYAPP-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 576.63, ALogP 6.39, HBA 7, HBD 1, PSA 91.4, QED 0.21
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](C)CC(=O)O)c3ccccc23)c(C)c1
InChIKey: DAJQMPGMTNIDEM-SFHVURJKSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (322 to 609 residues) (unknown origin) assessed as dissociation constant at 300 uM by ITC assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.57, ALogP 4.32, HBA 5, HBD 3, PSA 124.01, QED 0.41
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-n2nnc(C)n2)cc1)c1ccc(F)cc1Cl
InChIKey: XEBRULGLOIFCRD-BQQZXBSVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.95, ALogP 6.23, HBA 5, HBD 1, PSA 80.9, QED 0.25
Compound (SMILES): CNC1=NC(=O)C(C)(c2ccccc2)c2nc(C(F)(F)F)ccc21
InChIKey: UJHMTLYQBFVWDT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 333.31, ALogP 2.91, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Br)cc1)c1cccs1
InChIKey: MLBWHZXRTXPZGN-GRSRPBPQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 319.22, ALogP 4.96, HBA 2, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1F)c1ncccc1F
InChIKey: IGCDYWZYOUCTDV-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 281.29, ALogP 2.83, HBA 4, HBD 1, PSA 66.7, QED 0.94
Compound (SMILES): Nc1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(O)c1
InChIKey: XNVYOMVIMRCYCP-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of hyperactive human BKca channel G803D/N806K mutant transfected in human AD-293 cells incubated for 15 mins by Flexstation3 multimode microplate reader analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 341.18, ALogP 4.34, HBA 3, HBD 2, PSA 55.48, QED 0.49
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(CC(C)(C)CN(C)C)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: TWPNFYIPCQMOBV-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 611.72, ALogP 5.31, HBA 10, HBD 2, PSA 126.54, QED 0.24
Compound (SMILES): Cc1ccncc1-c1csc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1
InChIKey: NPSGXJMHMXWLDJ-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 387.49, ALogP 3.74, HBA 5, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): O=C(Nc1c[nH]c2ccccc12)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIKey: FTAZYUANAOKLAL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 399.28, ALogP 5.55, HBA 1, HBD 3, PSA 63.92, QED 0.39
Compound (SMILES): CN(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cn1)C1CCN(CCO)CC1
InChIKey: SKTXVLGZAVUCOL-ACHIHNKUSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 624.79, ALogP 3.89, HBA 10, HBD 3, PSA 134.66, QED 0.23
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(/C=C/c4cnn(CCO)c4)n[nH]c3c2)c1
InChIKey: DPLNGLFTOVTGFX-GORDUTHDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 378.41, ALogP 3.74, HBA 5, HBD 2, PSA 75.96, QED 0.54
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc2n1-c1cccc(C2(O)COC2)n1
InChIKey: AJFMEGRUHXFQIG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 532.58, ALogP 2.02, HBA 11, HBD 2, PSA 113.57, QED 0.35
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc2ccoc12
InChIKey: ZWVXIAODAAITIF-GQCTYLIASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 189.17, ALogP 2.68, HBA 3, HBD 0, PSA 56.28, QED 0.54
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cc(Cl)cnc4Cl)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: QQHSTNZKSXNHSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 499.31, ALogP 5, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: ARYSMSVTUSKPLZ-XBXARRHUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 314.36, ALogP 3.71, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CC(C)CNC(=O)N1CCC(NC(=O)Cc2ccc3c(c2)OCO3)CC1
InChIKey: NJINBKQHLCNRQB-UHFFFAOYSA-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 HPLC-MS analysis
Measurement: IC50 = 3467 nM (pChEMBL 5.460000038146973)
Descriptors: MW 361.44, ALogP 1.9, HBA 4, HBD 2, PSA 79.9, QED 0.84
Compound (SMILES): Cn1cc2cc(-c3ccc4cc(C5(O)CC(C)(C)C5)sc4n3)cnc2n1
InChIKey: SHEYVMZEMNMTME-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human 15-PGDH using PGE2 and beta-NAD+ as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 364.47, ALogP 4.25, HBA 6, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5nc6ccccc6s5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: XQKBQHNSHGOMTG-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 580.64, ALogP 6.5, HBA 8, HBD 1, PSA 99.36, QED 0.21
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCC(N)CC4)ccc3OC)c12
InChIKey: UMSZRKSXVMQZDG-KEKNWZKVSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 500.65, ALogP 4.69, HBA 8, HBD 4, PSA 124.24, QED 0.26
Compound (SMILES): O=c1[nH]c(-c2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)nc2c1oc1ccccc12
InChIKey: XUYIEJCBOVBTLF-AFUMVMLFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.5, ALogP 4.66, HBA 5, HBD 3, PSA 95.31, QED 0.21
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1
InChIKey: SVDHOWDKPFNTMO-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.55, ALogP 3.32, HBA 5, HBD 4, PSA 129.97, QED 0.32
Compound (SMILES): COc1cc2c(cc1OCCN1CCN(C)CC1)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: VFLTYLZHNUQQGM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 532.64, ALogP 3.23, HBA 9, HBD 0, PSA 68.64, QED 0.32
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(S(=O)(=O)CC(C)(C)C)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: RCHNGLMOJHQCTC-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 632.72, ALogP 5.1, HBA 10, HBD 2, PSA 157.44, QED 0.26
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(Oc4ccc(C#N)cc4)nc3)n2)C1
InChIKey: LCQWLZFXQOHDNL-QGZVFWFLSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.55, ALogP 2.29, HBA 11, HBD 3, PSA 172.04, QED 0.42
Compound (SMILES): CC(C)Oc1ccn2c(-c3nsc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: IIMGNJPBQRJWKX-STQMWFEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 376.46, ALogP 2.75, HBA 8, HBD 2, PSA 76.37, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C)nc1-c1onc(C)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: PFYGURVTUQIZFN-HOJAQTOUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.03, ALogP 6.45, HBA 7, HBD 3, PSA 143.65, QED 0.3
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nccc(-c5ccccc5)n4)C3)nc2C(N)=O)cn1
InChIKey: FDMHCUHASGAUAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.47, ALogP 2.11, HBA 9, HBD 2, PSA 127.74, QED 0.48
Compound (SMILES): O=C(O)CNC(=O)c1ncc2c(=O)n(CC3CCCCC3)ccc2c1O
InChIKey: FLWCZKPYWSGGTP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.38, ALogP 1.5, HBA 6, HBD 3, PSA 121.52, QED 0.74