lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(C(=O)OCCCCO[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12.Cl
InChIKey: PWJPEYUHWFWQON-RSAXXLAASA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 34.19 nM (pChEMBL 7.46999979019165)
Descriptors: MW 484.51, ALogP 2.58, HBA 8, HBD 0, PSA 132.18, QED 0.32
Compound (SMILES): CN(C)[C@@H]1CCC2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C1C2
InChIKey: JWZZNXBVTPKFMS-PTXATLKXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured by competitive radioligand receptor binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.31, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): C=C(C)C1Cc2cc3c(cc2C1)C(=O)C[C@@H](c1ccc(O)c(O)c1)C3
InChIKey: FZHIDDAEMKDZBD-JRZJBTRGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of isotopically-labeled PPAR-gamma (unknown origin) assessed as inhibition constant by competitive inhibition assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 334.42, ALogP 4.3, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): N#Cc1cncc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CNC2CCOCC2)c1
InChIKey: QYIXQJKFNRDLSY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 378.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 544.66, ALogP 5.67, HBA 6, HBD 1, PSA 87.48, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3c2cnn3C2CCNCC2)n[nH]1
InChIKey: CZEJJGYHINKYFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.94, ALogP 3.79, HBA 8, HBD 4, PSA 108.37, QED 0.36
Compound (SMILES): CN[C@H](C)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: KMQDMKOHXUMLRM-SECBINFHSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 348.86, ALogP 3.37, HBA 4, HBD 3, PSA 65.61, QED 0.63
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCCCN1CCOCC1)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: AGPSXSDVBHYUEL-IZZNHLLZSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 689.89, ALogP 6.97, HBA 9, HBD 0, PSA 108.44, QED 0.22
Compound (SMILES): C=CC(=O)NCCc1cc(F)c(C(=O)n2nc(Nc3ccc(C(=O)NC)cc3)nc2N)c(F)c1
InChIKey: CKKVVCFCTMZGEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 469.45, ALogP 1.77, HBA 8, HBD 4, PSA 144.03, QED 0.37
Compound (SMILES): Nc1ncc(-c2cc(N3CCCOC3=O)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: OAQVECHOBPSHIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.37, ALogP 1.72, HBA 9, HBD 1, PSA 119.59, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2CN2CCCC2)c(OC)c1
InChIKey: REJOEPDAOOKSDR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 489.66, ALogP 4.68, HBA 7, HBD 0, PSA 45.48, QED 0.48
Compound (SMILES): C[C@@](O)(CNC(=O)c1nc(-c2ccc(CN3CCNCC3)cc2)cnc1N)C(F)(F)F
InChIKey: MNVVQKUMHODWHU-LJQANCHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.45, ALogP 1.17, HBA 7, HBD 4, PSA 116.4, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: QASIQJGISCBDLW-ONEGZZNKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells measured by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.45, ALogP 5.06, HBA 5, HBD 1, PSA 74.22, QED 0.45
Compound (SMILES): CCc1cc(=O)n2nc(NCCNc3cccc(F)c3)sc2n1
InChIKey: UQGUJVAIRQZALV-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 2.38, HBA 7, HBD 2, PSA 71.32, QED 0.68
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](COc2ccccc2)C(=O)N1
InChIKey: SRYMKGGHZKBXNG-AWCRTANDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 590.72, ALogP 2.89, HBA 6, HBD 3, PSA 126.07, QED 0.48
Compound (SMILES): CCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: XEPLKXYXNJMMCI-WUKNDPDISA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 330.47, ALogP 5.58, HBA 2, HBD 1, PSA 54.37, QED 0.29
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)CC(C)C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: UOHPYAGFYPLZOF-VWLOTQADSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 506.65, ALogP 3.13, HBA 4, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc([C@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@@]4(C)c2cccc(NC(=O)OC(C)(C)C)c2)c1
InChIKey: HWPGSJXNDFFMTJ-VQVMIVEFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 553.66, ALogP 5.88, HBA 8, HBD 2, PSA 107.59, QED 0.48
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
InChIKey: BKQZGVPRPNNNDW-WOUKDFQISA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.2, ALogP -0.96, HBA 14, HBD 6, PSA 257.52, QED 0.19
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)C=CC(C)(C)O3)CC1
InChIKey: RZEDKDVYRYOESM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 17.27 nM (pChEMBL 7.760000228881836)
Descriptors: MW 438.55, ALogP 4.21, HBA 4, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): CCCCCc1nc(C2CCN(CCCCc3cn(CC)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LPIMTGUUCGCWLK-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 648.3, ALogP 10.1, HBA 6, HBD 0, PSA 59.01, QED 0.11
Compound (SMILES): CCc1ccc(O)c2c1C(COC(C)=O)Cc1c(-c3ccccn3)cccc1-2
InChIKey: DCGMIMCTLFNTNS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 33060 nM (pChEMBL 4.480000019073486)
Descriptors: MW 373.45, ALogP 4.89, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): c1ccc(COc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: GSVSRJBZRJBGOQ-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 316.36, ALogP 4.28, HBA 4, HBD 2, PSA 62.83, QED 0.58
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)cc4F)cc3c21
InChIKey: SVWPCIQZUWWREB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 492.56, ALogP 3.12, HBA 7, HBD 1, PSA 84.63, QED 0.46
Compound (SMILES): Cl.Nc1c(F)cc(C(CO)NC2CCCC2)cc1Br
InChIKey: JVACREQONILIGM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 72.69 nM (pChEMBL 7.139999866485596)
Descriptors: MW 317.2, ALogP 2.74, HBA 3, HBD 3, PSA 58.28, QED 0.75
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c(Cl)c4)ncc3F)cc2n1C(C)C
InChIKey: GYFNRQGETQTKEM-PSTIOWGYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 692.24, ALogP 7.33, HBA 11, HBD 2, PSA 119.9, QED 0.18
Compound (SMILES): O=C1OC(Cc2cc(F)ccc2F)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: OUTDHZYYTZKKEI-IKJXHCRLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.35, ALogP 2.99, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1ccccc1-c1noc(-c2cnc(Oc3ccc4cc(C(=O)N5CCN(Cc6ccc(OCC(F)(F)F)cc6)CC5)n(C)c4c3)cn2)n1
InChIKey: MZYSEMZGTWWEDL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 699.69, ALogP 6.39, HBA 11, HBD 0, PSA 120.87, QED 0.16
Compound (SMILES): Cn1cnc(C#CCN(C(=O)Cc2ncc(C(F)(F)F)cc2C(F)(F)F)c2ccc(F)cc2)c1
InChIKey: INENMUFQXXEJFH-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.38, ALogP 4.62, HBA 4, HBD 0, PSA 51.02, QED 0.4
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(N5CCOCC5)c(F)c4[nH]3)C[C@H]2C)n1
InChIKey: TZAGAEQMJDXULY-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 607.64, ALogP 3.63, HBA 10, HBD 1, PSA 108.3, QED 0.34
Compound (SMILES): COc1ccc2[nH]c3c(C)c(C)ccc3c(=O)c2c1
InChIKey: SEVGTQHWWAYAQR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING incubated for 3 hrs by fluorescence based analysis
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 253.3, ALogP 3.31, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): C[C@@H]1Cn2c(nnc2-c2cc(O[11CH3])ccn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIKey: MULCYNKNDJVWBS-RBISCYFJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7R
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 418.28, ALogP 3.7, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1F)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: PVAQEKOYPDHKAI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed Escherichia coli BL21 in by malachite green dye based spectrophotometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.33, ALogP 1.88, HBA 4, HBD 1, PSA 83.55, QED 0.91
Compound (SMILES): COc1ccc(-c2nc3ccccn3[n+]2[O-])cc1
InChIKey: HVCWKISNZSUDJF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 1.64, HBA 4, HBD 0, PSA 53.47, QED 0.51
Compound (SMILES): COc1cc([C@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5nnn(C)n5)c(C)nc4N3)C2)nc(C)n1
InChIKey: GFYRXEAVMQZSPK-NPMABZOXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.55, ALogP 1.82, HBA 10, HBD 1, PSA 123.84, QED 0.62
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1cccc(Cl)c1
InChIKey: BVRFNJXJIDOTRL-ORAYPTAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 8175 nM (pChEMBL 5.090000152587891)
Descriptors: MW 388.9, ALogP 2.53, HBA 6, HBD 1, PSA 73.38, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1
InChIKey: UWZPYIYJKLYIHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 383.5, ALogP 3.75, HBA 5, HBD 1, PSA 75.76, QED 0.75
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C/c4cnc5ccccc5c4N(C)C)c3)cc2C(F)(F)F)CC1
InChIKey: LIFADGCCHCZRNR-VAWYXSNFSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 573.66, ALogP 6.49, HBA 5, HBD 1, PSA 51.71, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: JTLXKNNCPDFHIU-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 413.54, ALogP 3.83, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1ccc(OCc2ccccc2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: DSCVFKPFUNUVRS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 472.51, ALogP 6.42, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3cnc4ccccc43)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: DUXRORPYFPYESF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 536.52, ALogP 6.05, HBA 6, HBD 1, PSA 77.11, QED 0.28
Compound (SMILES): CC(C)N1CCC(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)nc3ccccc23)CC1
InChIKey: OKKWLVQLOHFVBO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 440.57, ALogP 3.31, HBA 7, HBD 3, PSA 113.24, QED 0.54
Compound (SMILES): O=C(NCCc1ccccc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: MGURWGPNOBGQKK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 22730 nM (pChEMBL 4.639999866485596)
Descriptors: MW 403.87, ALogP 4.01, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(F)ccc12)C(=O)O
InChIKey: SQXIAJNIFTZJMD-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human alphavbeta6 integrin incubated for 2 hrs by microplate reader assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 510.61, ALogP 3.75, HBA 8, HBD 3, PSA 112.5, QED 0.28
Compound (SMILES): O=C(O)c1ccc(/C=C/c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: WYDKQIDQSWKBHJ-RMKNXTFCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 458.82, ALogP 6.88, HBA 3, HBD 2, PSA 79.12, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CN)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: ZEAZUKJBXOAPHS-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.47, ALogP 6.42, HBA 4, HBD 2, PSA 75.79, QED 0.36
Compound (SMILES): CN1C(=O)C(c2ccccc2F)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: CUASVPFDCAWAIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 442.48, ALogP 2.16, HBA 7, HBD 2, PSA 121.52, QED 0.63
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1C(=O)O
InChIKey: XARRCYVPCCGREF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 490.42, ALogP 2.52, HBA 7, HBD 6, PSA 190.33, QED 0.22
Compound (SMILES): O=C(O)c1ccc2noc(-c3cccc(Oc4ncc(Cl)cc4Cl)c3)c2c1
InChIKey: LETNDJKCUWOYQZ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 401.21, ALogP 5.69, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccc3Cl)C2=O)cc1
InChIKey: OAXNHVQYSZKJAU-LTGZKZEYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 396.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.95, ALogP 5.38, HBA 3, HBD 2, PSA 75.43, QED 0.41
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FJCPWHQOXLNSHQ-MMAVNDQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.126 nM (pChEMBL 9.899999618530273)
Descriptors: MW 472.63, ALogP 4.11, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cnc(-c2ccccc2)o1)C(C)C)C(=O)OCC
InChIKey: KISRPAQNBCBGNG-USDCPBCJSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 556.62, ALogP 2, HBA 9, HBD 3, PSA 165.93, QED 0.22
Compound (SMILES): C#C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@]12CO[C@@H]([C@H](n3ccc(=O)[nH]c3=O)O1)[C@@H]2O
InChIKey: YRXKVYWCKBPJQK-RODCLFSISA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction of dansylated lipid I formation using UDP-MurNAcdansylpentapeptide as substrate incubated for 3 to 4 hrs by fluorescence based analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 411.37, ALogP -4.01, HBA 11, HBD 5, PSA 178.49, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C5CCCC5)n4c3)c3ccccc32)cc1
InChIKey: HLSXAHMYUWMFIF-XZWHSSHBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 603.77, ALogP 7.96, HBA 7, HBD 2, PSA 98.37, QED 0.21
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1OC(F)(F)F
InChIKey: DIUGACGJWCJJME-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human serum vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 377.36, ALogP 1.58, HBA 5, HBD 3, PSA 95.86, QED 0.61
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: BNUWTLVBOXWBRQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.37, ALogP 3.33, HBA 4, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): N#Cc1ccccc1Cn1cc(COc2ccccc2C=O)nn1
InChIKey: RRGLJQKGNUURTD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 318.34, ALogP 2.59, HBA 6, HBD 0, PSA 80.8, QED 0.65
Compound (SMILES): COc1cc(Cn2c(=O)oc3cc(-c4cnc5[nH]ccc5c4)ccc32)ccc1F
InChIKey: PNLLZUPDDLALOI-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.39, ALogP 4.33, HBA 5, HBD 1, PSA 73.05, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCSCC1)NC2=O
InChIKey: WIYOZQBJDPYUIA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 513.54, ALogP 5.67, HBA 5, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3c(=O)oc4ccccc43)[C@H](C)C2)cn1
InChIKey: BMVSBLODQFXGED-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 548.55, ALogP 3.66, HBA 10, HBD 0, PSA 106.59, QED 0.36
Compound (SMILES): CN1CCC(n2cc(-c3cnc(N)c4c3CCN(C3CCCCC3)C4=O)cn2)CC1
InChIKey: AJRCHNXNYNADRQ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.55, ALogP 3.13, HBA 6, HBD 1, PSA 80.28, QED 0.84
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)CC2
InChIKey: KCALPMNDTLQRTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP
Measurement: IC50 <= 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 516.38, ALogP 4.97, HBA 7, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): O=C(CCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1)Nc1ccc(N2CC[C@@H](Nc3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIKey: ZWNSDSPPTNWLCK-OAQYLSRUSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 13.65 nM (pChEMBL 7.869999885559082)
Descriptors: MW 694.7, ALogP 3.7, HBA 14, HBD 3, PSA 177.86, QED 0.16
Compound (SMILES): Cc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: HHMCRAIMDGAWBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.45, ALogP 3.22, HBA 6, HBD 1, PSA 59.45, QED 0.77
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cc7ccccc7c7ccccc67)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: BWLIWSKMFJDEAA-NJVYLJTFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 849.65, ALogP 2.24, HBA 19, HBD 7, PSA 316.76, QED 0.1
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCNC(=O)OC(C)(C)C
InChIKey: GWDNGZGBHCYODG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 48580 nM (pChEMBL 4.309999942779541)
Descriptors: MW 469.55, ALogP 2.83, HBA 8, HBD 3, PSA 146.16, QED 0.43
Compound (SMILES): COc1ncc(C#CCN(C(=O)Cc2ncc(C(F)(F)F)cc2C(F)(F)F)c2ccc(F)cc2)cn1
InChIKey: UDGCEOBHDIKMOW-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 512.38, ALogP 4.68, HBA 5, HBD 0, PSA 68.21, QED 0.37
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C)CC5)c(F)c4)cc3c21
InChIKey: CCQYTIYRVZHUAZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.56, ALogP 3.12, HBA 7, HBD 1, PSA 84.63, QED 0.46
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(N)=O
InChIKey: OIDVQJPRFNQTHN-OTKIHZFJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pnitroanilide as substrate by spectrophotometric analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 634.16, ALogP 1.83, HBA 7, HBD 4, PSA 184.84, QED 0.29
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)cnc21
InChIKey: IJJACUHDDIFTNU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by PatchXpress assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 526.93, ALogP 4.64, HBA 8, HBD 1, PSA 116.32, QED 0.34
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)cc3)c2)cc1
InChIKey: NUVYCAHOYFZZTL-ONEGZZNKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells measured by FLIPR assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 420.46, ALogP 4.92, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2)CCc2cc(N(C)C)ccc2-3)C(=O)C2CCCCC2)c1
InChIKey: XBEOAZMSFVZNQL-CPNJWEJPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 6.82, HBA 4, HBD 0, PSA 49.85, QED 0.25
Compound (SMILES): O=C1C(F)c2cc(F)ccc2N1CCc1ccccc1
InChIKey: YKFXGNQMFHGLSE-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 273.28, ALogP 3.43, HBA 1, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCN1CCNCC1)C(=O)N2.Cl.Cl
InChIKey: YXTMUEVXTIJYQT-IFCOVLIBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin)
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 447.5, ALogP 1.89, HBA 8, HBD 3, PSA 104.29, QED 0.28
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(O)cc32)c(O)c1
InChIKey: FEOHXROQJUYQAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 310.35, ALogP 2.82, HBA 4, HBD 4, PSA 77.51, QED 0.59
Compound (SMILES): COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: RTPQLMKGNUUQCC-QHCPKHFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of menthol-induced calcium currents at -60 mV measured for 90 secs by whole cell patch clamp method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.47, ALogP 4.38, HBA 5, HBD 0, PSA 72.68, QED 0.3
Compound (SMILES): CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(O)cc1
InChIKey: RUNXUUCDTNJFME-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to recombinant NAMPT (unknown origin) by isothermal titration calorimetry
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 299.37, ALogP 3.71, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): COCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: AKCZUFCLWGYEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 357.41, ALogP 1.34, HBA 8, HBD 2, PSA 120.61, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)OCC)c1
InChIKey: CUHHJCVKNPPRKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 418.66, ALogP 8.04, HBA 3, HBD 0, PSA 35.53, QED 0.18
Compound (SMILES): COc1cc(S(N)(=O)=O)cc(OC)c1OCCC(N=[N+]=[N-])C1COc2ccccc2O1
InChIKey: LAAJQZRMLUJAGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6134 nM (pChEMBL 5.210000038146973)
Descriptors: MW 450.47, ALogP 2.64, HBA 8, HBD 1, PSA 155.07, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OCC(=O)O)c1
InChIKey: UESKGTSLDNVZTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 362.55, ALogP 6.78, HBA 2, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): C[C@@H](F)Cn1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: AQXBTRKLRVCCRH-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.55, ALogP 3.32, HBA 9, HBD 2, PSA 92.9, QED 0.57
Compound (SMILES): O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(OCCO)cc4[nH]3)n(Cc3ccccc3)c12
InChIKey: KHCYRVIPPZIRSG-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.51, ALogP 2.11, HBA 8, HBD 3, PSA 130.82, QED 0.32
Compound (SMILES): CC1=NN(c2ccccc2C(=O)O)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PNCLPUISTRXRNN-HMMYKYKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by colorimetric assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.4, ALogP 1.22, HBA 7, HBD 3, PSA 154.52, QED 0.64
Compound (SMILES): Fc1cccc2c(CNCC3(N4CCCC4)COC3)c[nH]c12
InChIKey: RRRPDAQDNPNJEY-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.38, ALogP 2.26, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): Oc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1O
InChIKey: AHKHIGSBDSMKAH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.86, ALogP 5.04, HBA 6, HBD 3, PSA 78.27, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: IVKPECIBXICILG-KCOHYBNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 3016.56
Compound (SMILES): CNC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1
InChIKey: GOVAEEIQDCTMOG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR (unknown origin) transfected in human AZ-AHR reporter cells derived from human HepG2 cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 285.33, ALogP 2.21, HBA 4, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2c1=O
InChIKey: MNMOTTZYLZXXRZ-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 associated RNA-dependent DNA polymerase activity using poly(A)-oligo(dT) as template/primer incubated for 30 mins by multilabel counter plate reader analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 479.51, ALogP 6.13, HBA 4, HBD 1, PSA 68.53, QED 0.3
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCCc2ccc(Br)cc2)CC1
InChIKey: VYPTWQVDNSGMES-ROUUACIJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membrane incubated for 90 mins in presence of by liquid scintillation counter analysis (+)-pentazocine by liquid scintillation counter analysis
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 367.33, ALogP 2.91, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIKey: LDMLSQIPOAYONH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 624.21, ALogP 4.92, HBA 10, HBD 1, PSA 95.83, QED 0.29
Compound (SMILES): NCC(=CF)COc1ccc(F)cc1
InChIKey: QKYYQNSBMPNWOO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 199.2, ALogP 2.02, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): NC(=S)N/N=C/c1ccc(Cc2ccccc2)o1
InChIKey: BBXQTXDIZFVHDT-OQLLNIDSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Ac-FR-AFC as fluorescent substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescent microplate reader analysis
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 259.33, ALogP 2.04, HBA 3, HBD 2, PSA 63.55, QED 0.5
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)NCCc3ccccc3)c(=O)c2cc1OC
InChIKey: YSSDUBPHPZLGSB-RMKNXTFCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S constitutive proteosome beta5c subunit (unknown origin) assessed as substrate hydrolysis using Suc-Leu-Leu-Val-Tyr-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 392.46, ALogP 2.93, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): C#CCN(C)CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: FOGVZOPDYOPZAB-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.66, ALogP 4.09, HBA 8, HBD 2, PSA 74.78, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)ccc1Cl
InChIKey: CHASCXJSQPTGKE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.7, ALogP 2.23, HBA 3, HBD 3, PSA 103.02, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1
InChIKey: WSDOBICTXBYJRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Competitive inhibition of carbonic anhydrase 1 (unknown origin) at 2.85 uM by L-B plot analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 427.96, ALogP 4.29, HBA 7, HBD 1, PSA 81.18, QED 0.57