lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H]1CCCc2c1cncc2N1CCc2cc(Cl)ccc2C1=O
InChIKey: ZDOJNHDMMPGPCQ-GOSISDBHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 369.85, ALogP 3.45, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C(c1ccncc1)N1CCCN(Cc2ccccc2)CC1
InChIKey: QVKXZAXKOOSAJI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 295.39, ALogP 2.43, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc([N+](=O)[O-])cc1-3
InChIKey: DTQPFFJVSXLYGV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1 receptor
Measurement: Ki = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 280.33, ALogP 3.35, HBA 3, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): Cc1c(Cc2cnc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CC1
InChIKey: YEXOLNZPCPKTAD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.31, ALogP 2.61, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)cc2)cn1
InChIKey: PPUQKDMNCLOBAH-AREMUKBSSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.53, ALogP 4.47, HBA 5, HBD 2, PSA 82.74, QED 0.43
Compound (SMILES): CC1(n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCS(C)(=O)=O)c3cnccc32)CC1
InChIKey: RYZZBCKKEWOPLO-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 473, ALogP 3.8, HBA 7, HBD 0, PSA 78.89, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1
InChIKey: VNKBLNPFIGWKEQ-YNAAKTOLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 597.06, ALogP 7.06, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): Cc1nc2n(n1)CCN(C(=O)CSc1ncnc3sc(C)c(Cl)c13)C2
InChIKey: MIWDXZRGHPDDGZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.91, ALogP 2.69, HBA 8, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: NXZXWOASWYOLBZ-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Pulldown Assay: Jurkat cells were treated with DMSO or concentration of compound indicated. 6 hours after treatment, cells were washed and harvested by resuspending in lysis buffer (50 mM Hepes pH 7.4, 150 mM NaCl, 1% NP-40, 5 mM EDTA, protease and phosphatase inhibitors) and lysing on ice 30 minutes. Lysates were cleared by centrifugation at 15,000 rpm 30 minutes. Biotin-labeled THZ1 was added to 1 μM to lysates and rotated at 4° C. overnight. Streptavidin-agarose beads were washed and 30 μL slurry was added to each lysate and rotated for 1 hour at 4° C. Beads were washed 5 times with lysis buffer and 50 μL 2×LDS buffer was added to each sample. Samples were boiled and equal volume of protein was loaded onto gel. Gel was transferred to nitrocellulose and blotted for Cyclin K and Cyclin H.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.66, ALogP 5.06, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): Cc1ncn(CC2CN(C)C2)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: WVFSHBIHHZYBID-GHTZIAJQSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 491.56, ALogP 4.04, HBA 5, HBD 1, PSA 70.47, QED 0.66
Compound (SMILES): CC(C)(CCc1cccc(O)c1)NCC(O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: QZZQNYSUVCVWOK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.0309 nM (pChEMBL 10.510000228881836)
Descriptors: MW 386.45, ALogP 2.46, HBA 6, HBD 5, PSA 111.05, QED 0.5
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1O
InChIKey: RHCOBUMZLWPHMX-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.22, ALogP 4.08, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): O=C(c1ccc2c(c1)ncn2-c1ccc(F)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIKey: QTZLYQJZCIKWQW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.56, ALogP 2.9, HBA 7, HBD 0, PSA 74.57, QED 0.44
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCC3c2ccc(F)c(F)c2F)o1
InChIKey: UBJUQEJCMXFAOZ-LGKOSUOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.48, ALogP 3.64, HBA 8, HBD 1, PSA 84.9, QED 0.6
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1C[C@@H](O)C1
InChIKey: VASPNVMBWNYUAH-DTORHVGOSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 366.3, ALogP 2.31, HBA 8, HBD 2, PSA 111.97, QED 0.73
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4ccsc34)c2O1)N1CCNCC1
InChIKey: SSIWAASKJNDWDE-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.9, ALogP 3.35, HBA 5, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Cl.Clc1cncc(OCC[C@@H]2C[C@H]3C[C@H]3N2)c1
InChIKey: HMQTVDQNZDDJBJ-GMJSXADVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 394.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): Cc1c2c(ccc3c(NCc4ccc(C(C)(C)O)cc4)ncnc32)nn1C
InChIKey: ATIZZBTWIFKCAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 361.45, ALogP 3.66, HBA 6, HBD 2, PSA 75.86, QED 0.58
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2cccc(C(F)(F)F)c2)ncn1
InChIKey: KLZJSICNBNPIOK-ZGSMLMOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.57, ALogP 5.04, HBA 7, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): Cc1nc(-c2cc(C(F)(F)F)ccc2[C@@H]2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)co1
InChIKey: KQWOBWMNPNSGDQ-KRWDZBQOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 521.54, ALogP 5.84, HBA 7, HBD 1, PSA 94.32, QED 0.35
Compound (SMILES): O=C(O)C(=O)O.c1nnc(-c2cncc(OC[C@@H]3C[C@H]4C[C@H]4N3)c2)o1
InChIKey: SRJFXPTWHJZGHC-WIQREMAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 131.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 258.28, ALogP 1.26, HBA 6, HBD 1, PSA 73.07, QED 0.89
Compound (SMILES): CNc1nc2sc3c(N4CCNCC4)nnnc3c2c2c1CCCC2
InChIKey: KOWHYIUBBFEWRP-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.47, ALogP 1.96, HBA 8, HBD 2, PSA 78.86, QED 0.73
Compound (SMILES): Cc1cc(F)ccc1Cn1ccc2cc(NS(C)(=O)=O)cc(-c3cn(C)c4c(=O)[nH]ccc34)c21
InChIKey: JLTPOAZFWIASFF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.55, ALogP 4.36, HBA 5, HBD 2, PSA 88.89, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccccc2)c1)C(=O)NCCc1ccccc1
InChIKey: SLLJIOAKGLRQOP-CCEZHUSRSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.44, ALogP 4.29, HBA 2, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): COP(=O)(c1ccc2nc(-c3ccc4ccccc4c3)oc2c1)C(C)C
InChIKey: PTWXNYJAHNLZCU-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 365.37, ALogP 5.61, HBA 4, HBD 0, PSA 52.33, QED 0.44
Compound (SMILES): CCCCNC(=O)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(N)=N2
InChIKey: QJJBLKYNQOSIHJ-LWGWVAHUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.51, ALogP 1.27, HBA 7, HBD 2, PSA 96.5, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: SWDHZIJXUNMNTM-LTKSRSLBSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) pre-incubated for 10 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 862.99, ALogP -5.05, HBA 18, HBD 13, PSA 407.42, QED 0.02
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(s1)CNCC2
InChIKey: DISXBCWMOVBSKF-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity against PDL1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 306.43, ALogP 4.43, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): O=C(O)C1CCN(c2cc(Cl)ccc2Cl)C1
InChIKey: MSZKGLOJZVSWFM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.12, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)c4ccccc4)nn3c2)cc(C)c1O
InChIKey: DJCLYWGVSYAFSR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 358.4, ALogP 3.97, HBA 5, HBD 2, PSA 79.52, QED 0.58
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(CC(=O)O)cc2)cc1
InChIKey: PBMMUBYHOOPFPQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526.42, ALogP 7.56, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): C[C@@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: DPIADQRRIKEVRJ-FMNCTDSISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 566.6, ALogP 3.18, HBA 6, HBD 4, PSA 127.17, QED 0.28
Compound (SMILES): C/C=C\Cc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: SDZLXWXQFRHLMT-PLNGDYQASA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.5, ALogP 2.26, HBA 6, HBD 1, PSA 53.4, QED 0.79
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3c[nH]c(-c4ccc(Br)cc4)n3)CCCC2)cc1
InChIKey: APKDLMFIKAQNIJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.34, ALogP 4.41, HBA 4, HBD 4, PSA 107.11, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OCC1CCNCC1
InChIKey: PEOXDNXZHVLPEP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 310.4, ALogP 3.9, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(F)cc5F)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KZQJKMAPRMFNGT-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 606.71, ALogP 7.09, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): COCc1ccncc1-c1ccc2[nH]nc(C(=O)NCC3CCOCC3)c2c1
InChIKey: GTBVWLAMASZLOC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.45, ALogP 2.93, HBA 5, HBD 2, PSA 89.13, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2O)CC1
InChIKey: KWBLKOPOUJFQQE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 358.83, ALogP 3.54, HBA 3, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2c(Cl)cccc2Cl)cc(OC)c1OC
InChIKey: JSLIPMNVBDSXEB-NNZMDNLPSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 536.46, ALogP 4.77, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CCCNC(=O)[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=N2
InChIKey: AZMITPYXDXQIOX-WTBMIXGQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.4, ALogP 0.6, HBA 5, HBD 2, PSA 76.71, QED 0.79
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1C(=O)NCc1ccccc1
InChIKey: VSUPMAXJCIVLAK-HDICACEKSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 488.61, ALogP 4.91, HBA 7, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2(F)CC2)c1=O
InChIKey: SVMYLPACUPIMQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.58, ALogP 2.97, HBA 7, HBD 2, PSA 109.46, QED 0.54
Compound (SMILES): O=c1n(Cc2cc3cc(Cl)ccc3n2CCCN2CCOCC2)c2cnccc2n1C1CC1
InChIKey: BXNQYSGOJXMJQQ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 465.99, ALogP 3.91, HBA 7, HBD 0, PSA 57.22, QED 0.41
Compound (SMILES): COc1cc2c3c(c1OC1CC1)-c1cc(N)ccc1CC3N(C)CC2
InChIKey: USOMZJJKRPELBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 336.44, ALogP 3.57, HBA 4, HBD 1, PSA 47.72, QED 0.87
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(Cl)cccn12
InChIKey: INWVSVHMMAMJRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 441.99, ALogP 3.97, HBA 7, HBD 0, PSA 45.78, QED 0.42
Compound (SMILES): COc1cccc(-c2ccc(COC3CN(C#N)C3)c(OC)c2)c1
InChIKey: WNEHLKSOWWIADC-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 324.38, ALogP 3.05, HBA 5, HBD 0, PSA 54.72, QED 0.76
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2cccnc2)cc1)c1cc(O)c(O)c(O)c1
InChIKey: IINZRUYMKQXGEQ-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) aggregation incubated for 3 days by thioflavin T based fluorescence assay
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 401.4, ALogP 2.25, HBA 7, HBD 5, PSA 148.85, QED 0.41
Compound (SMILES): Cc1cc(F)c(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: PSQRFWCESROCRS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.43, ALogP 4.75, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): CN(C)c1ccc2c(c1)-c1cccc3c1C(C2)N(C)CC3
InChIKey: KKEZUZPTEQWDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 278.4, ALogP 3.5, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)C(N)=O)c(OC)c2)ccc1OC(C)C(N)=O
InChIKey: FRVLZLOAXPRLEG-OEHUVLJNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: Ki = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 510.54, ALogP 2.95, HBA 8, HBD 3, PSA 160.4, QED 0.21
Compound (SMILES): C=CC(=O)N1CC=C(c2cccc3nc(NC(=O)C4CC4)nn23)CC1
InChIKey: UTDWZTRWAKZXLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.38, ALogP 1.88, HBA 5, HBD 1, PSA 79.6, QED 0.86
Compound (SMILES): OC(Cc1ccc(C(F)(F)F)cc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LAEICYGPBHBQPM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 550.64, ALogP 6.03, HBA 4, HBD 1, PSA 26.71, QED 0.31
Compound (SMILES): Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)c(F)c1F
InChIKey: JNMLDKWKCOQEAF-HNNXBMFYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 368.43, ALogP 4.32, HBA 4, HBD 3, PSA 62.97, QED 0.6
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(OC)cccc3s2)cc(OC)c1OC
InChIKey: DAFZGCMXOSWKOV-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 511.64, ALogP 4.65, HBA 8, HBD 1, PSA 82.15, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCC(N[C@H]2C[C@@H](O)C2)CC1
InChIKey: GDSCQNIOXNHQHS-KDURUIRLSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity against PDL1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 405.5, ALogP 3.08, HBA 6, HBD 2, PSA 77.75, QED 0.81
Compound (SMILES): CCN1CCN(C(=O)CSc2ncnc3sc(C)c(Cl)c23)CC1=O
InChIKey: YRYKAUGKDJEGOF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 384.91, ALogP 2.44, HBA 6, HBD 0, PSA 66.4, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)c1cc2cccc(O)c2oc1=N
InChIKey: KFDVYMDQMGIEQN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 294.31, ALogP 3.18, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)CO[C@@H](CF)C[C@H]2CC1(F)F
InChIKey: YTDOAMKMBQFAAC-SCLGINMFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 485.41, ALogP 3.14, HBA 7, HBD 2, PSA 111.72, QED 0.61
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCc3cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)c3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RQUNNCFKLTUNFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1889.39
Compound (SMILES): Cc1cc(Cl)c(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: MRGRQCNKGGCKHW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.91, ALogP 5.28, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc2c1=O
InChIKey: JATTXULVUYNRDK-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 575.57, ALogP 3.67, HBA 8, HBD 2, PSA 132.28, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(OCCCCCCN2CCCCCC2)cc1
InChIKey: OBIKLIHRQHRTLN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to H3R (unknown origin)
Measurement: Ki = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 331.54, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCNC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: JWNZXWGMBRXMPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 891.99, ALogP 2.34, HBA 17, HBD 4, PSA 239.39, QED 0.06
Compound (SMILES): CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: MRLCNUQXWFAUNN-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.35, ALogP 1.58, HBA 5, HBD 4, PSA 127.17, QED 0.48
Compound (SMILES): CN(C)CCNC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1
InChIKey: ZTFVFDYLAWDTHB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 46060 nM (pChEMBL 4.340000152587891)
Descriptors: MW 298.34, ALogP 1.07, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): N=c1oc2ccc(O)cc2cc1C(=O)Nc1ccc(F)cc1
InChIKey: QMYKCOJAFUJSLW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.27, ALogP 3.01, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): COC(=O)Cn1c(-c2ccncc2)nc2c(C(N)=O)cccc21
InChIKey: JZAKGIXPCUQOIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.31, ALogP 1.37, HBA 6, HBD 1, PSA 100.1, QED 0.73
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](N)CC3)c12
InChIKey: QWRZJECYUOVWGI-KYZUINATSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 246.31, ALogP 1.54, HBA 3, HBD 3, PSA 87.56, QED 0.71
Compound (SMILES): Cc1cc(Cl)c(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: XGZCHLTVRTXDAK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 446.94, ALogP 5.58, HBA 5, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CCCCC3)c12
InChIKey: JYQPIKLUCRVQRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 231.3, ALogP 2.61, HBA 2, HBD 2, PSA 61.54, QED 0.79
Compound (SMILES): C[N+]1=Cc2c(O)ccc3[nH]cc(c23)CC1
InChIKey: PIFLFSPRGMXNDL-UHFFFAOYSA-O
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 30 mins by fluorescence-based method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 201.25, ALogP 1.49, HBA 1, HBD 2, PSA 39.03, QED 0.62
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)CCCc2ccccc2)cc1
InChIKey: NBKGQJDOAOVZTL-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.41, ALogP 2.95, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)NC(=S)C1c1ccccc1
InChIKey: BDDUKNXDPPPMEM-HKWRFOASSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.46, ALogP 4.98, HBA 2, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@@H]3O
InChIKey: TYNIUJAXBCWUHQ-IROHWTCSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.46, ALogP 3.1, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: UZNGSMGTCSJVMP-RRRPKEFSSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 72.01 nM (pChEMBL 7.139999866485596)
Descriptors: MW 633.75, ALogP 1.98, HBA 7, HBD 4, PSA 166.31, QED 0.23
Compound (SMILES): COc1c2c(cc3c1[C@H](c1ccccc1)[C@H]1C(=O)N4C[C@H](Cc5ccccc5)N(C(C)=O)C[C@@H]4[C@@H]31)OCO2
InChIKey: VTOITEGQWZFNRK-NCPBTPGXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human SW620/AD300 cells assessed as potentiation of doxorubicin-induced antiproliferative activity by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay (Rvb = 4.9 microM)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 510.59, ALogP 3.95, HBA 5, HBD 0, PSA 68.31, QED 0.53
Compound (SMILES): O=C(Cc1ccc2c(c1)CCC2)NCc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1
InChIKey: ALUCFMUOZLNLRH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 433.86, ALogP 4.89, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CN1CCc2c[nH]c3ccc(O)c(c23)C1
InChIKey: ADGJTUDRZPNOEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 30 mins by fluorescence-based method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 202.26, ALogP 1.86, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2CCOCC2)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: QCOPMJSHRBYTRK-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in histone H2AX phosphorylation measured after 30 mins by immunofluorescence cytometric assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 379.46, ALogP 3.14, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): CCCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: KRJXRBOAAWTTLQ-SAABIXHNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.5, ALogP 5.98, HBA 6, HBD 3, PSA 90.38, QED 0.33
Compound (SMILES): C=C(c1ncnc2[nH]ccc12)C1CCCCC1
InChIKey: XZABOWPIWJFDDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 227.31, ALogP 3.55, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: DFKBGFZQUSOIMX-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 588.5, ALogP 5.19, HBA 6, HBD 3, PSA 108.39, QED 0.37
Compound (SMILES): O=[N+]([O-])C1C(Cc2c[nH]cn2)NC2(c3ccccc3-c3nc4ccccc4nc32)C1c1ccccn1
InChIKey: FJQQUHPZFRBAME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 17040 nM (pChEMBL 4.769999980926514)
Descriptors: MW 475.51, ALogP 3.62, HBA 7, HBD 2, PSA 122.52, QED 0.3
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: UYIXERJXXHBDAO-NSOVKSMOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 681.86, ALogP 2.65, HBA 7, HBD 6, PSA 198.02, QED 0.06
Compound (SMILES): CC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@@H]1C1CC1
InChIKey: FVQHFNCQANINKL-CTNGQTDRSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 395.89, ALogP 4.36, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3cccc(C#N)c3)c2O)cc1
InChIKey: QRNSWXQJLICAKS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 302.34, ALogP 3.77, HBA 5, HBD 2, PSA 81.83, QED 0.77
Compound (SMILES): NC(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: SJFGHNICJKSCHQ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.9, ALogP 3.45, HBA 6, HBD 1, PSA 87.84, QED 0.49
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CN(Cc4cn([C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)nn4)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XKPQGMYSCDURHS-BQXGFVACSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 782.8, ALogP -1.92, HBA 19, HBD 5, PSA 293.46, QED 0.09
Compound (SMILES): CC(C)(C#N)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: SRKDCGUSWAONMJ-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.52, ALogP 4.75, HBA 5, HBD 2, PSA 105.57, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIKey: YNGUUJMDZWAULM-YCRREMRBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 396.36, ALogP 2.86, HBA 8, HBD 1, PSA 129.61, QED 0.35
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CNC(C)(C)c2ccccc2)c1.Cl
InChIKey: CVGVEFHYHBBASN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.44, ALogP 3.31, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CNc1nccc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIKey: MXSPHGKHZVCALT-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 486.46, ALogP 5.19, HBA 7, HBD 2, PSA 97.2, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(Cl)c1C#N
InChIKey: LYTWQDUEUXWSRC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.71, ALogP 3.32, HBA 3, HBD 1, PSA 66.02, QED 0.91
Compound (SMILES): O=C(CCCCCONC(=O)c1cc(I)cc(I)c1I)NO
InChIKey: NTYOIGBEMWFXEN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 643.99, ALogP 3.23, HBA 4, HBD 3, PSA 87.66, QED 0.13
Compound (SMILES): C[C@@H](Oc1ccc2ncc(-c3cnn(CCO)c3)nc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: SMEURDMIUJBTAL-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.3, ALogP 5.07, HBA 6, HBD 1, PSA 73.06, QED 0.42
Compound (SMILES): COc1cc(C2=NOCC3C(Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1
InChIKey: HHWLETTXTIXYBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.48, ALogP 4.07, HBA 7, HBD 0, PSA 61.11, QED 0.58
Compound (SMILES): CC[C@@H](C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1)N1CCOCC1
InChIKey: PVISOYBMIRDZIW-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human full-length FLAG-tagged ITK expressed in Sf9 cells using biotinylated GST-tagged SLP76 as substrate incubated for 10 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.6, ALogP 4.15, HBA 4, HBD 2, PSA 77.25, QED 0.61
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZTEPHOYXWWHRDM-ZIIYYELXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.57, ALogP 4.42, HBA 4, HBD 0, PSA 43.86, QED 0.41
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: HLRNDJIUSMTWTG-VUNLHXCISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 610.78, ALogP 2.26, HBA 10, HBD 3, PSA 158.18, QED 0.21