lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(Cc1ccsc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZYLUUXKEAXGKTQ-NYOJXWEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 36.11 nM (pChEMBL 7.440000057220459)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): CCS(=O)(=O)N[C@H]1CCCN(C(C)=O)[C@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: BXCHBUYDFXKLTP-RDGPPVDQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Orexin Type 2 Receptor Agonist Activity: Chinese hamster ovary (CHO) dhfr-cells forcibly expressing human orexin type 2 receptor (hOX2R) were seeded in each well of Black clear bottom plate (384 wells) (Becton, Dickinson and Company) by 10,000 cells, and cultured for 16 hr in an MEM-alpha (Nikken-Bio Co., Ltd.) medium containing 100 U/ml penicillin, 100 μg/ml streptomycin, 0.5 g/ml G418 (all above Invitrogen), and 10% fetal calf serum (Thermo), under the conditions of 37° C., 5% CO2. After removal of the medium, 30 μL of assay buffer 1 (0.1% bovine serum albumin (Wako Pure Chemical Industries, Ltd.), 1.25 mM probenecid, 10% B2-Quencher, 2.5 μg/mL Fluo-4AM, 10 mM HEPES (DOJINDO)) was added, and the cells were incubated for 60 min under the conditions of 37° C., 5% CO2. A test compound was dissolved in dimethyl sulfoxide to 10 mM, and then diluted with assay buffer 2 (20 mM HEPES, Hanks' balanced salt solution (Invitrogen), 0.1% bovine serum albumin). For the reaction, a test compound solution (10 μL) was added using Fluorescent Imaging Plate Reader TETRA (FLIPR TETRA; manufactured by Molecular Devices), a fluorescence value (excitation wavelength 488 nm, measurement wavelength 570 nm) of each well was measured every one second for 1 min, and the agonist activity was determined using the area of the fluorescence value as an indicator of intracellular Ca2+ concentration. The agonist activity of the test compound was calculated assuming that the fluorescence value of the well added with only the dilution buffer was 0% and the fluorescence value of the well added with 10 nM human orexin B (PEPTIDE INSTITUTE, INC.) buffer was 100%. The agonist activity values EC50 and Emax of each compound are shown below. As used herein, Emax indicates the value at 30 uM concentration when orexin B is converted to a full agonist (maximum value of agonist activity: 100%). As is clear from the results, the compound of the present invention was shown to have an agonist activity on hOX2R.
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 388.57, ALogP 2.54, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells, lysed mode)) EUB0001046a SRPK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12
InChIKey: IUXDSWZYLRTQNC-YQANZGDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of human ERalpha in MCF7 cells irradiated with 460 light for 45 mins
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 673.88, ALogP 10.17, HBA 6, HBD 2, PSA 69.48, QED 0.18
Compound (SMILES): CCc1cccc(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)c1C#N
InChIKey: JSTARMSLOBXCAC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 384.44, ALogP 2.88, HBA 6, HBD 2, PSA 113.38, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIKey: AORLMFHIOLHBMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 811.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.33, ALogP 2.08, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C
InChIKey: YNZLJWYNPALXEA-YRCNBONMSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Activation of human GPR23 stably expressed in CHO cells expressing Galpha16
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1660
Compound (SMILES): O=C(Nc1ccccc1)Oc1cc(OC(=O)Nc2ccccc2)c2c(c1)N(C(c1ccc(F)cc1)c1cccc(Cl)c1O)CC2
InChIKey: NBSJTAILDXZBAL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 in human SNB-19 cells assessed as decrease in calcium ion levels incubated for 2 hrs by Calcium Fura 2 Dynamic assay
Measurement: EC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 624.07, ALogP 8.56, HBA 6, HBD 3, PSA 100.13, QED 0.17
Compound (SMILES): COc1cc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc2ccccc2c1
InChIKey: AVGRAEKLNHTXEZ-QRQIAZFYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 6.94, HBA 5, HBD 1, PSA 59.92, QED 0.3
Compound (SMILES): Cn1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)c2cc[nH]c2c1=O
InChIKey: FKSMXSXKXZWENQ-HOTGVXAUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.39, ALogP 1.1, HBA 4, HBD 2, PSA 87.2, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(CCN(C)C)CC3)n2)c1
InChIKey: PIKWYDHWUKSWAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human partial length BRD2 BD1 expressed in bacterial expression system assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.59, ALogP 4.26, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCc2cn(CCCNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc3cccc(Cl)c3)nn2)C(C)C)cc1)C(C)C
InChIKey: HQGAXUPTPWZFGA-OESYFJANSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsome using paclitaxel as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 2267.14
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PCHKTFSWKCJOTQ-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.38, ALogP 3.68, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccco1
InChIKey: PXYFSXXHPRRURB-FYPRDNINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 436.51, ALogP 2.35, HBA 6, HBD 3, PSA 95.17, QED 0.68
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ncccc1F
InChIKey: CSWPKILRWGOCDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.51, ALogP 3.31, HBA 4, HBD 0, PSA 39.68, QED 0.72
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(CN(C)CCCC(F)F)c3)cc2oc1=O
InChIKey: JFBYGVYECDFTLS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's spectrophotometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.48, ALogP 5.47, HBA 4, HBD 0, PSA 42.68, QED 0.44
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccccc2S(N)(=O)=O)nc1C
InChIKey: JUKNYLXPFJODCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 629.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.37, ALogP 1.3, HBA 5, HBD 2, PSA 115.04, QED 0.88
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: JSAQBOQCZJHWMA-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation in human whole blood assessed as reduction in BTK phosphorylation incubated for 30 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 542.65, ALogP 3.04, HBA 11, HBD 2, PSA 127.91, QED 0.38
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DLVUYFQHZUHVGL-COFKYPDJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of adrenergic alpha 2B receptor (unknown origin) assessed as binding constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: WLPDYLPFPWPYBC-XMMPIXPASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.54, ALogP 4.24, HBA 7, HBD 2, PSA 83.4, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCOC(=O)c3ccccc3)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: LTCYIFYPCMCMPJ-WECGLMLBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 796.53, ALogP 2.16, HBA 21, HBD 3, PSA 284.52, QED 0.13
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc4ccccc4c3)c3c(N)ncnc32)CC1
InChIKey: FJACEVXCICGTON-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.59, ALogP 3.73, HBA 7, HBD 1, PSA 93.17, QED 0.31
Compound (SMILES): Cc1[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCCCCCCCC(=O)NO)c2c1C(=O)CCCC2
InChIKey: AWVPNUWHMBPXOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 domain 1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 604.73, ALogP 3.73, HBA 8, HBD 4, PSA 167.13, QED 0.12
Compound (SMILES): CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
InChIKey: NZWNGZWURJFQPT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: HTRF Assay: Each 15 μL HTRF reaction in a 384-well black Proxiplate (Perkin Elmer) contained either 1 nM (data in table 1b) or 10 nM (data in table 1a) Trx-6xHis-BCL6 (in house-produced, human BCL6 BTB domain covering amino-acid sequence 5-129), 300 nM BCOR-AF633 peptide (RSEIISTAPSSWWPGP-Cys-AlexaFluor 633-amide, Cambridge Research Biochemical) and 0.5 (data in table 1b) or 1 nM (data in table 1a) anti-6xHis-Terbium cryptate (CisBio Bioassays, France), in assay buffer (25 mM Hepes pH8, 100 mM NaCl, 0.05% Tween20, 0.5 mM TCEP, 0.05% bovine serum albumin). Test compounds in DMSO or DMSO alone were added to the wells using an ECHO550 acoustic dispenser (Labcyte Inc) to give the appropriate test concentration in 0.7% v/v DMSO final. After 2 hours incubation at room temperature the plate was read on an Envision plate reader (Perkin Elmer) with 337 nm laser excitation, a first emission filter APC 665 nm and a second emission filter Europium 615 nm. The % inhibition at each concentration was calculated by normalising FRET ratio to the appropriate high (DMSO with all reagents) and low (DMSO without BCL6) controls. The compound IC50S were determined using GraphPad Prism 6.0 or Dotmatics (Bishops Storford, UK) software by fitting the normalised data to a sigmoidal four-parameter logistic fit equation.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 431.89, ALogP 4.17, HBA 8, HBD 2, PSA 108.52, QED 0.46
Compound (SMILES): COc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: HGTJOAXLNZFALH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant His-tagged human FGFR4 expressed in baculovirus expression system using Tyr04 peptide as substrate preincubated in assay buffer for 15 mins followed by ATP addition measured after 90 mins by FRET based Z'-LYTE assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.34, ALogP 3.09, HBA 6, HBD 1, PSA 108.21, QED 0.79
Compound (SMILES): Cn1c(N2CCCC2)c(C#N)c2c(N)ncnc21
InChIKey: JJCQSHICNQSPNC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 242.29, ALogP 1.02, HBA 6, HBD 1, PSA 83.76, QED 0.81
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
InChIKey: NBNNIAGURKGWAO-LJQANCHMSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to recombinant human PARP2 assessed as dissociation constant by SPR assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 464.54, ALogP 2.82, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): O=C(NC1c2ccc(Cl)cc2Oc2cccc(Cl)c21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: AYCLOTWMZJDPAK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of HSD17B10 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.22, ALogP 5.33, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: GTWSRCWNGGJTNL-SSYIFFNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 15 mins by ELISA
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1049.25
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccnc(F)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: VDQDLINNDOEIAL-HNNXBMFYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at P2X2 receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.92, ALogP 3.32, HBA 8, HBD 2, PSA 131.57, QED 0.34
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SFTPPASPRIXXIN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 565.72, ALogP 4.93, HBA 8, HBD 1, PSA 112.57, QED 0.43
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: BKMZBHQCZLDPLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) in presence of 33P-ATP incubated for 2 hrs by kinase selectivity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 488.62, ALogP 4.88, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): COC(=O)CC(NC(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)OC
InChIKey: VRRLDXYCMAQCOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 492.8 nM (pChEMBL 6.309999942779541)
Descriptors: MW 359.36, ALogP -0.44, HBA 7, HBD 3, PSA 153.89, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-c2nc(SCC(=O)c3ccc(Br)cc3)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)c1
InChIKey: AHXBLGYPELWYKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.13 nM (pChEMBL 8.039999961853027)
Descriptors: MW 640.54, ALogP 5.16, HBA 10, HBD 2, PSA 157.29, QED 0.13
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: AKLIRLGAYMDUJW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.43, ALogP 2.64, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): C[C@](O)(CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
InChIKey: FKVGABLCWNRNCT-VIFPVBQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in FRT cells assessed as chloride transport by measuring membrane potential in presence of forskolin
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.11, ALogP 2.49, HBA 4, HBD 3, PSA 88.24, QED 0.53
Compound (SMILES): O=C(O)/C=C\Sc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: GYEFAXGWUKGHFM-UPHRSURJSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 242.21, ALogP 0.16, HBA 5, HBD 3, PSA 120.35, QED 0.39
Compound (SMILES): CN(C)C(=O)C(CCN1CCc2ccc(C#N)cc2C1)(c1ccccc1)c1ccccc1
InChIKey: LRAXIKDADSVQMU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 423.56, ALogP 4.38, HBA 3, HBD 0, PSA 47.34, QED 0.59
Compound (SMILES): O=C(NOCCOCCOCCOCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: LEYIHWDGZYQDAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by TR-FRET based Adapta assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 913.64, ALogP 5.57, HBA 14, HBD 3, PSA 159.04, QED 0.04
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccncc1
InChIKey: CDOHRLQKAQTCNT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 3.86, HBA 6, HBD 1, PSA 97.31, QED 0.49
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1cccc(Br)n1
InChIKey: POSGRZQCKOTBHE-LLVKDONJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.33, ALogP 3.59, HBA 8, HBD 2, PSA 117.76, QED 0.44
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc2ccccc2c1
InChIKey: WIJVLCXKSPDTFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 452.55, ALogP 4.85, HBA 5, HBD 0, PSA 63.41, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)nc1
InChIKey: ILXLMNLDODDHOQ-ZWKOTPCHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Biological Assay: Receptor competition binding assays are run in a buffer made up of DPBS (1 L) (Hyclone #SH30028.03), 2.2 g BSA Fraction v (Roche #9048-46-8), 100 mL glycerol (Fischer #56-81-5) and 40 mL DMSO (reagent grade). The final wells contain 20 μg/mL aprotinin and 20 μg/mL leupeptin and 10 μM Pefabloc. Typically, receptor binding assays include radio-labeled ligands, such as 7 nM [3H]-25-hydroxycholesterol for alpha binding, 20 nM [3H]-3-[[4-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-N,2-dimethyl-anilino]methyl]benzoic acid for beta binding, and 6 nM [3H]-25-hydroxycholesterol for gamma binding, and 0.5 μg RORa receptor, 0.03 μg RORb receptor, or 0.13 μg RORg receptor per well. Assays are typically run in 96-well format. Competing test compounds are added at various concentrations ranging from about 0.4 nM to 25 μM. Non-specific binding is determined in the presence of 250 nM 25-hydroxycholesterol for RORa and RORg binding, 250 nM 3-[[4-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-N,2-dimethyl-anilino]methyl]benzoic acid for RORb binding. The sample, label and receptor solutions are combined in a 96 well assay plate (Costar 3632) and incubated overnight at room temperature, then 25 μl beads (Amersham YSi (2-5 micron) copper His-tag Spa Beads, #RPNQ0096) for a final bead concentration of 1 mg/well is added to each reaction. Plates are mixed for 30 minutes on an orbital shaker at room temperature. After an incubation of 4 hours, plates are read in a Wallac MICROBETA® counter.
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 623.72, ALogP 4.69, HBA 9, HBD 1, PSA 114.38, QED 0.4
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ncc4F)cc3n2)CC1
InChIKey: GHNYLVIESIGHDJ-OAQYLSRUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.45, ALogP 4.48, HBA 6, HBD 2, PSA 74.17, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: WKJNTWXQNNBXRN-CIEVZJJWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant C-terminal 10His-tagged human coagulation factor 10a (Leu24 to Lys488 residues) expressed in baculovirus infected Sf9 insect cells using Bz-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 657.8, ALogP 0.05, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1.Cl
InChIKey: DWGKCWWWKHCVDH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.68, ALogP 5.28, HBA 4, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): CCN(CC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: RLRMORAXFGAGTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-mediated cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 317.86, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCNCC2)n1
InChIKey: ULDFEUPLPPWJDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) measured by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 521.59, ALogP 7.17, HBA 6, HBD 1, PSA 64.86, QED 0.29
Compound (SMILES): Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: TZUSNKSGVUYSMK-BPOTWFKHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ mutant in human THP-1 dual cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 650.53, ALogP 0.9, HBA 17, HBD 5, PSA 238.01, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: UAZZCOHRYBPQRO-UVTNKDQESA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15390
Assay: Modulator activity at rat Nav1.4 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 810.6 nM (pChEMBL 6.090000152587891)
Descriptors: MW 3327.84
Compound (SMILES): O=C(NCc1ccc(NS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIKey: NONHTXRHOREFAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at sGSF-PPARgamma (unknown origin) assessed as CBP-1 recruitment by HT-FRET assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 545.56, ALogP 5.68, HBA 4, HBD 2, PSA 80.2, QED 0.28
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCCO)c2nc(N)ncc2c1
InChIKey: XUCSAZJFGJBQME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.51
Compound (SMILES): COc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: HTTRFYNWHOXUPE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (809 to 1017 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 13 hrs by fluorescence based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 231.28, ALogP 2.75, HBA 3, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: GREAMKHYUKBUBZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 490.57, ALogP 4.21, HBA 5, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1
InChIKey: ROYPGEHCQOEDBY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 30.51 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.45, ALogP 3.41, HBA 3, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IUEFKAHLCBNPMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in Cos7 cells co-expressing pBIND and pGL4.35 Gal4 UAS Luc reporter plasmid by measuring luciferase activity incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 465.43, ALogP 3.84, HBA 7, HBD 1, PSA 95.58, QED 0.57
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HDFQNQPMGAHQTL-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant PLK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo luminescence kinase assay
Measurement: IC50 = 2028 nM (pChEMBL 5.690000057220459)
Descriptors: MW 554.66, ALogP 4.4, HBA 8, HBD 2, PSA 133.57, QED 0.34
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOCC(F)(F)F)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: SYHLJLZHXZVWRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 526.52, ALogP 3.59, HBA 6, HBD 0, PSA 58.14, QED 0.36
Compound (SMILES): COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
InChIKey: QVOGVAVHOLLLAZ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: DDR1 DiscoveRx kinase panel
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 534.52, ALogP 4.35, HBA 10, HBD 2, PSA 116.44, QED 0.27
Compound (SMILES): Cn1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)cc(N)c1=O
InChIKey: KYNLKRBYUMMJKS-GJZGRUSLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 338.37, ALogP 0.21, HBA 5, HBD 2, PSA 97.43, QED 0.78
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CCCC1
InChIKey: DGTHPUFVPBPNPD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.39, ALogP 3.08, HBA 6, HBD 2, PSA 95.64, QED 0.76
Compound (SMILES): C[C@@H](C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: SYONIANMTRUMEL-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in presence of 2% HSA by ELISA
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 452.9, ALogP 3.72, HBA 7, HBD 1, PSA 98.72, QED 0.46
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccs1
InChIKey: JUFOSYKDKSXYHX-LYYAMDBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 452.58, ALogP 2.82, HBA 6, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C(C)=O)CC2)c2nc(N)ncc2c1
InChIKey: GFPMHEFIOGIAGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.49, ALogP 3.71, HBA 6, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: QIXCNXNXARCJIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 479.59, ALogP 2.59, HBA 9, HBD 1, PSA 111.63, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C(CCO)C2)cc1
InChIKey: URRVQZIATPXFAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 403.5, ALogP 1.04, HBA 5, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): O=C(O)c1cnc(SCCc2ccccc2)[nH]c1=O
InChIKey: XJDNGNGXQUTGPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 276.32, ALogP 1.8, HBA 4, HBD 2, PSA 83.05, QED 0.64
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)nc(C2CC2)n1
InChIKey: KZXKWROQQPFRET-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by Cellular substrate assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 376.46, ALogP 3.39, HBA 6, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CC(O)CN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: LILBAKYEAUUWIF-CGAIIQECSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 98.8 nM (pChEMBL 7)
Descriptors: MW 617.67, ALogP 0.92, HBA 11, HBD 4, PSA 188.37, QED 0.3
Compound (SMILES): O=C(NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: RMDYCVFIANAQPV-ZDQKIBCQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant LOX-5 preincubated for 10 mins in presence of AA and ATP measured after 20 mins by fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.05, ALogP 5.95, HBA 3, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MKXAPJAJZRQNMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 7456 nM (pChEMBL 5.130000114440918)
Descriptors: MW 481.5, ALogP 3.42, HBA 8, HBD 3, PSA 127.82, QED 0.45
Compound (SMILES): Cc1nnc2c(N)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
InChIKey: RNMUWJXNHYJGEP-GJZGRUSLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.38, ALogP 0.25, HBA 7, HBD 2, PSA 118.51, QED 0.64
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: OPGKVIOIILGOMR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 3.09, HBA 7, HBD 1, PSA 106.54, QED 0.34
Compound (SMILES): CC(=O)N1CCC(Nc2cccc3cnc(Nc4cnn(C)c4)nc23)CC1
InChIKey: MYAXOPAVZLMPET-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins in presence of ATP by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.44, ALogP 2.53, HBA 7, HBD 2, PSA 87.97, QED 0.74
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C#N
InChIKey: VWSITUXKTVTAKL-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 359.42, ALogP 4.7, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): COc1cc(OC)cc(-c2nn(CCCCCN3CCN(C(=O)/C=C/CN(C)C)CC3)c3ncnc(N)c23)c1
InChIKey: AFGXVTXVCTUMNA-CMDGGOBGSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 536.68, ALogP 2.53, HBA 10, HBD 1, PSA 114.87, QED 0.28
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2nc3ccccc3s2)cc1
InChIKey: JBBXRYGSCZALTN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 42.03 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.46, ALogP 2.87, HBA 5, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): COc1cc(-c2ccc(O)cc2)cc2cnc(Nc3cnn(C)c3)nc12
InChIKey: GNVJDFYURAVLOR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins in presence of ATP by FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 347.38, ALogP 3.49, HBA 7, HBD 2, PSA 85.09, QED 0.59
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3ccccc3nc2c2ccccc12)NO
InChIKey: RVZPEXMXOYSXID-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.49, ALogP 3.65, HBA 7, HBD 3, PSA 108.62, QED 0.13
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2cccc(S(N)(=O)=O)c2)nc1C
InChIKey: IFJZROCAFMYZDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 320.37, ALogP 1.3, HBA 5, HBD 2, PSA 115.04, QED 0.88
Compound (SMILES): O=C(NO)c1cccc(/C=C/c2ccnc(-c3cc(F)ccc3O)c2)c1
InChIKey: UIQIHYANPYDABS-SNAWJCMRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.35, ALogP 3.88, HBA 4, HBD 3, PSA 82.45, QED 0.49
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(OC5CCC5)ncc4F)cc3n2)CC1
InChIKey: CLCKDDAPJRHFEN-RUZDIDTESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 451.55, ALogP 4.39, HBA 7, HBD 2, PSA 83.4, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCCC3)ccc1C2
InChIKey: DCSZPCOOHYVVRY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.53, ALogP 4.55, HBA 5, HBD 1, PSA 64.27, QED 0.48
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N(C)CCO)c2nc(N)ncc2c1
InChIKey: SXJRNQUKDNTVAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.4, ALogP 2.71, HBA 6, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: SKZQFKBIJUXXCG-INIZCTEOSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at P2X2 receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.93, ALogP 3.18, HBA 8, HBD 2, PSA 131.57, QED 0.38
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OC(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: BLOJECJRRVAFOT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 2246 nM (pChEMBL 5.650000095367432)
Descriptors: MW 477.61, ALogP 3.36, HBA 8, HBD 1, PSA 102.4, QED 0.35
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nc(C(C)(C)C)no3)n2)cn1
InChIKey: LJSVDEOHWCABIZ-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): CN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GSGQKVJVZLVGIE-IXKZDAGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1152.32