lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Nc1ccc2c(c1O)S(=O)(=O)CC=C2
InChIKey: MUWMVQKAGFNXGJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 378.84, ALogP 3.8, HBA 4, HBD 3, PSA 95.5, QED 0.69
Compound (SMILES): COc1cc([C@H]2c3cccnc3C(=O)N3C[C@H](C(=O)c4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: ZWCQDCLBSRYRRO-LGVFNWMJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.52, ALogP 2.89, HBA 7, HBD 0, PSA 98.27, QED 0.51
Compound (SMILES): Cc1nc(N)c2c(C#N)c(-c3cccnc3)n(C)c2n1
InChIKey: XFTIXWGVHIIMHV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 264.29, ALogP 1.79, HBA 6, HBD 1, PSA 93.41, QED 0.72
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: VHBCICTUEUBWFY-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.58, ALogP 3.79, HBA 6, HBD 1, PSA 95.75, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccc(cc2)OC/C=C/COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: IEWHIOZLJRYWMC-XKAFMRQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1618.96
Compound (SMILES): CCOP(=O)(Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)cn1)OCC
InChIKey: GCFUKFIHYBUEGC-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 607.62, ALogP 5.1, HBA 11, HBD 1, PSA 152.24, QED 0.23
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2ccccn2)CC1
InChIKey: DRPBHVZIRKUIDK-PHIMTYICSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.83, ALogP 2.83, HBA 7, HBD 2, PSA 111.61, QED 0.68
Compound (SMILES): CC(C)C1CN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: WPLGCZKPZINBGC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 522.69, ALogP 4.15, HBA 8, HBD 3, PSA 102.85, QED 0.48
Compound (SMILES): CNC(=O)c1c(-c2c(F)cc(O)cc2F)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: PQWDJWTUJJKKCA-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 444.43, ALogP 3.37, HBA 6, HBD 3, PSA 95.17, QED 0.57
Compound (SMILES): O=C(O)CCC1=C(C(=O)O)Cc2cc(Cl)cc(Cl)c21
InChIKey: QBFOQCBJGRHWKT-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Inverse agonist at human GPR17 in human LN-229 cells assessed as intracellular cAMP levels incubated for 2 hrs by cAMP Glo Dynamic assay
Measurement: EC50 = 16620 nM (pChEMBL 4.78000020980835)
Descriptors: MW 301.13, ALogP 3.25, HBA 2, HBD 2, PSA 74.6, QED 0.89
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3nccs3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: HTPJNCUEPMJCAH-AWEZNQCLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at P2X3 receptor (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 513.96, ALogP 3.24, HBA 9, HBD 2, PSA 131.57, QED 0.37
Compound (SMILES): O=C(Cc1nn(C2CCNC2)c(=O)c2ccccc12)Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: LMQOYCWQXHLRIU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 466.85, ALogP 3.66, HBA 6, HBD 2, PSA 85.25, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: HEVGKWFLDSGQFQ-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 357.89, ALogP 4.82, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2cnccn2)c2ccccc2n1
InChIKey: SSBPSFRUNATMDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.36, ALogP 4.72, HBA 5, HBD 1, PSA 63.59, QED 0.55
Compound (SMILES): Cc1cc(Nc2cc(Cl)ccc2F)nc(-n2nc(C)cc2C)n1
InChIKey: DWOQPNHOXLUTJZ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 331.78, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccco1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: QVXANDFAXFZIIT-STHPQGGCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 2.86, HBA 7, HBD 0, PSA 70.37, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc(CCN(CCCCCC(=O)NO)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: ODEYVVOZDHAFOS-XYOKQWHBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 495.58, ALogP 4.04, HBA 6, HBD 4, PSA 124.12, QED 0.12
Compound (SMILES): COc1ccc(Nc2nnc(-c3cccc(-c4ccccc4)c3C)o2)cc1
InChIKey: QQBHICKUIBSYRD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.41, ALogP 5.46, HBA 5, HBD 1, PSA 60.18, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(NC(=O)N4CCCC4)c3)n2)cc1
InChIKey: HMJLKNDKEHFXHG-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.56, ALogP 3.11, HBA 7, HBD 4, PSA 142.34, QED 0.42
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: IVHCVBOXKQRVDP-BAATXBEPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 600.72, ALogP 6.22, HBA 5, HBD 5, PSA 127.34, QED 0.07
Compound (SMILES): Cc1c(COc2ccc(CNCCCNC(CO)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: QMBOEBMYJBDBBM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.58, ALogP 3.57, HBA 7, HBD 4, PSA 116.89, QED 0.16
Compound (SMILES): COc1ccc(-c2cc(NC(=O)COCC(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: FOUMCQXZCZVGEH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 638.73, ALogP 3.24, HBA 9, HBD 2, PSA 135.22, QED 0.23
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: YTDWCUZDAXLKFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 485.6, ALogP 4.16, HBA 9, HBD 2, PSA 115.44, QED 0.41
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cc(Cl)cc(Cl)c3)ccc12
InChIKey: MAJPNMPXRUEVRM-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 407.25, ALogP 4.92, HBA 4, HBD 1, PSA 76.74, QED 0.61
Compound (SMILES): N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CC[S+]([O-])CC5)ccc4c3)c2c1
InChIKey: MUQRYGJXSGWQNK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 468.58, ALogP 4.12, HBA 5, HBD 1, PSA 92.08, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O
InChIKey: PTROUJKHFDTUIK-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 629.48, ALogP 3.1, HBA 7, HBD 6, PSA 161.02, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: FQZQZFVWNUMXKJ-KEMFWFQASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 2362.87
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cccnc2)n1
InChIKey: IQVVMMATRINMHC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 287.33, ALogP 3.12, HBA 5, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2cccc(Cl)c2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: BVVPAQHXIJJPOG-MRFFXTKBSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 626.41, ALogP 4.73, HBA 5, HBD 3, PSA 113.6, QED 0.31
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=O)=O)ccn2)ncc1F
InChIKey: VRHHAMWTRSVIEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) assessed as dissociation constant by DiscoveryX assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.43, ALogP 3.72, HBA 6, HBD 1, PSA 81.18, QED 0.67
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCCCC1
InChIKey: JJYVKUAWFGGMDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP 4.13, HBA 3, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(/C=C/C(=O)O)cc2Cl)N1CC(C)(C)F
InChIKey: PSJRZBBUWGIUPM-BBNFHIFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.39, ALogP 6.66, HBA 2, HBD 2, PSA 56.33, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)c2ccc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: YBYFYJAOIFMFOK-KXQOOQHDSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 544.67, ALogP 5.22, HBA 7, HBD 2, PSA 102.28, QED 0.52
Compound (SMILES): O=C(O)CSc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: WUDRCNVTNZMZAI-UHFFFAOYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to CM5 immobilized N-terminal His/Sumo tagged Influenza A virus (A/WSN/1933(H1N1)) PB2 CBD (318 to 486 residues) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 330.32, ALogP 2.05, HBA 6, HBD 3, PSA 111.9, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1Br
InChIKey: WULFKXIDSFBTSX-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 613.32, ALogP 4.73, HBA 7, HBD 6, PSA 181.97, QED 0.16
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIKey: QPUYAWSYQUAWEF-LJQANCHMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.39, ALogP 4.94, HBA 5, HBD 2, PSA 88.49, QED 0.39
Compound (SMILES): COC1=C(Cc2ccc(-c3cccc(C(=O)O)c3)s2)C(=O)N(c2ccc3ccccc3c2)C1
InChIKey: XWDMKSIUCITTML-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by AlphaLISA immunodetection assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 455.54, ALogP 5.76, HBA 4, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(=O)o2)c(OC)c1
InChIKey: FIEINVHGZWHGSJ-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.24, ALogP 1.55, HBA 5, HBD 1, PSA 77.35, QED 0.89
Compound (SMILES): CC(C)(O)CNC(=O)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: SUXMRXZBIWSVAG-CTYIDZIISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.49, ALogP 4.82, HBA 2, HBD 4, PSA 77.15, QED 0.44
Compound (SMILES): Cc1nc(N2C[C@@H](c3ccc(C(=O)O)[nH]3)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: MLJNBFHBPLOKOV-GJZGRUSLSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 431.5, ALogP 3.68, HBA 5, HBD 4, PSA 118.13, QED 0.38
Compound (SMILES): C/C(N)=N\C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GRDXIPFCFKFDFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 523.01, ALogP 3.85, HBA 3, HBD 1, PSA 103.72, QED 0.49
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCCC2
InChIKey: IMIUNFJBYQQBMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 438.64, ALogP 4.91, HBA 5, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): COCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: WZPHSIDTNPZMSV-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 incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 186.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 380.53, ALogP 4.01, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)OC1CCCCC1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: WDSDLZZOHKECTC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (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 406.4, ALogP 4.12, HBA 3, HBD 2, PSA 71.19, QED 0.79
Compound (SMILES): CSCc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: VKJBJFFRPWGESY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.53, ALogP 6.64, HBA 3, HBD 1, PSA 34.03, QED 0.3
Compound (SMILES): COC(=O)c1nnc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)s1
InChIKey: PSFJTESIPBPDSK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 523.96, ALogP 4.14, HBA 11, HBD 3, PSA 143.63, QED 0.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2N2CCC3(CC2)CC3)n1
InChIKey: ZZFPSQRYSGCSIO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 535.69, ALogP 3.16, HBA 7, HBD 3, PSA 137.57, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)C(NC(=O)c2ccnn2C)Cc2cc(ccc2Cl)-c2cccc(c2)CCC(=O)N1
InChIKey: CEFRORFLEYHRHI-QXPUDEPPSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity to IL-17A (unknown origin) measured by SPR assay
Measurement: Kd < 141 nM (pChEMBL 6.85099983215332)
Descriptors: MW 613.12, ALogP 3.44, HBA 6, HBD 4, PSA 134.22, QED 0.28
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)NO)cc2F)N1CC(C)(C)F
InChIKey: JGUVUMZMCFCXII-BBNFHIFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.5, ALogP 5.05, HBA 3, HBD 3, PSA 68.36, QED 0.29
Compound (SMILES): CN1CCC(NC(=O)c2cccn3c(=O)c4ccc5ccccc5c4nc23)CC1
InChIKey: GILGKICYVDVCLZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human hepatic CYP1A2 expressed in baculovirus insect cell expression system in presence of CEC substrate measured by fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 2.82, HBA 5, HBD 1, PSA 66.71, QED 0.42
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-TZMCWYRMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): N#Cc1cnc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)cc1OC1CCCCC1
InChIKey: OWIIYPDAXPYSGR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.46, ALogP 4.79, HBA 6, HBD 1, PSA 108.21, QED 0.64
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2=O
InChIKey: LVKNXJNGRXMDCY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 1, PSA 81.34, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)[C@@H](c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: PNBHDSUSGZJOGE-OAQYLSRUSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 531.96, ALogP 4.49, HBA 9, HBD 5, PSA 167.76, QED 0.23
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)Nc1ccc(cc1)CN(C)CCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: HWQOBXLEMHPNMF-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma 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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 671.85, ALogP 5.38, HBA 9, HBD 3, PSA 136.63, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCC[C@H]3O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: QNBBRVPKWYGXLK-DNQXCXABSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 589.71, ALogP 4.34, HBA 8, HBD 2, PSA 115.73, QED 0.51
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccnn3C)cc2=O)C(C)(C)C1
InChIKey: BNOOTJXBDIXPRC-ICCFGIFFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 469.63, ALogP 3.24, HBA 7, HBD 1, PSA 93.25, QED 0.7
Compound (SMILES): O=C(NCc1nncs1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: HFBATIKZERCDEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 560.45, ALogP 4.51, HBA 8, HBD 3, PSA 142.62, QED 0.27
Compound (SMILES): CNC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: UFGLFPFNIWUDIW-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.46, ALogP 3.39, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)o1
InChIKey: VTRLNXNYCXIRPF-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.41, ALogP 3.54, HBA 5, HBD 2, PSA 105.48, QED 0.63
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H]6C[C@H]65)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: IORILWSMLJHCPB-MHECFPHRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 523.56, ALogP 4.1, HBA 6, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): CC(NC(=O)c1cnc2ccccn12)c1ccc(C(=O)N[C@H](CCC2CCCCC2)C(=O)NC2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: YBEMAJSTGUDUQZ-BHOIILBASA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 636.82, ALogP 3.82, HBA 7, HBD 3, PSA 141.98, QED 0.29
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)c2ccccc2)ccc1OCCN1CCNCC1
InChIKey: WHCAAZSLFWPUBJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 492.62, ALogP 3.42, HBA 7, HBD 2, PSA 83.89, QED 0.4
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccc1
InChIKey: ODSUTIFDWOCFCO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 4.46, HBA 5, HBD 1, PSA 84.42, QED 0.48
Compound (SMILES): CC(=O)N1C[C@H](Cc2cc(O)c3c(c2)OCO3)N(C(=O)c2ccccc2)C[C@@H]1Cc1ccccc1
InChIKey: JDHFJTGFKAYMMX-ZEQRLZLVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 472.54, ALogP 3.65, HBA 5, HBD 1, PSA 79.31, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2N2CCC3(CC2)CC3)cc1S(=O)(=O)C1CCCC1
InChIKey: ZDMAUMVWAPCOKA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.61, ALogP 4.74, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(NC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: QIGHTWDVIJFVJI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 14230 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.34, ALogP 5.95, HBA 2, HBD 2, PSA 61.96, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(c2cncnc2-c2ccccc2)CC1
InChIKey: GVFAFNVKEMBJLY-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CH24H expressing human 293-F cells for 15 minutes using [14C] cholesterol as substrate and measured after 5 hrs by trypan blue staining based thin-layer chromatography
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.44, ALogP 4, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2ccnc(Nc3cnn(C)c3)n2)c1F
InChIKey: YEVLGSOGJZQQLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.52, ALogP 3.39, HBA 7, HBD 2, PSA 97.2, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)C(=O)N(C)C
InChIKey: FSLBKJAEEOZHQQ-BPLDGKMQSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.47, ALogP 4.34, HBA 2, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CC(Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](O)C3)cc(C(F)(F)F)n2)c1
InChIKey: HUECHCMBDSQAOX-IBYPIGCZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.5, ALogP 3.03, HBA 7, HBD 2, PSA 113.24, QED 0.54
Compound (SMILES): CC(C)COC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCCC2
InChIKey: HBMGGGDHJNOWAP-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 30450 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.62, ALogP 6.4, HBA 4, HBD 2, PSA 50.36, QED 0.36
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3c(=O)[nH]2)c1
InChIKey: AAWDIADERBFOMY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.76, HBA 6, HBD 2, PSA 92.67, QED 0.49
Compound (SMILES): CN(C)CCCOc1ccc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2c1
InChIKey: RADWEEJGFUTQGB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 484.6, ALogP 5.26, HBA 6, HBD 3, PSA 91.41, QED 0.25
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NC(C)(C)CCO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: PBJQZYFBVLXULG-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 169.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 508.67, ALogP 3.91, HBA 8, HBD 3, PSA 102.85, QED 0.49
Compound (SMILES): COc1ccc(CNc2nc(N3CCN(C4CCCC4)CC3)c3ncn(CCCN4CCCC4)c3n2)cc1
InChIKey: HSYRVVSAGVVWSV-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 518.71, ALogP 4, HBA 9, HBD 1, PSA 74.58, QED 0.43
Compound (SMILES): CC(C)COC(=O)NS(=O)(=O)Nc1cccc(-c2cc3ccccc3[nH]2)c1
InChIKey: VHUCLCVSZGGWPM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using linoleic acid as substrate by spectrophotometric assay
Measurement: IC50 = 29970 nM (pChEMBL 4.519999980926514)
Descriptors: MW 387.46, ALogP 3.87, HBA 4, HBD 3, PSA 100.29, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(CC(F)(F)F)cc2)c(Cl)c1
InChIKey: VMALQYUTALFADG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human full-length FXR expressed in HeLa cells co-expressing human RXRalpha after 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.84, ALogP 3.75, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): COc1ccc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)c(=O)c2c1
InChIKey: ZASKUOFSOQURMI-VWRCBCJMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.68, ALogP 5.14, HBA 5, HBD 1, PSA 71.77, QED 0.6
Compound (SMILES): O=C1CC(N2CCN(c3ncccn3)CC2)CN1c1cccc(-c2cccnc2F)c1
InChIKey: BAADUUTZIXTYBE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.48, ALogP 2.61, HBA 6, HBD 0, PSA 65.46, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: MHYYTONIFDSRKT-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.64, ALogP 2.08, HBA 6, HBD 1, PSA 107.1, QED 0.58
Compound (SMILES): CC1NC(=O)c2cc3sccc3nc2CCCCCn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)[C@H]5C)cc(F)c4n3C3CC3)cc3ccc1nc32
InChIKey: XXWKQQADEORQKB-TZFJXLEPSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate incubated for 30 mins by spectrophotometric based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 704.88, ALogP 7.31, HBA 9, HBD 2, PSA 123.96, QED 0.2
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC(F)(F)CC4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: LZWBEKPBQMIQLJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 559.68, ALogP 5.24, HBA 6, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1F
InChIKey: AWDLQSIKBKNPKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 385.44, ALogP 2.78, HBA 6, HBD 2, PSA 79.38, QED 0.84
Compound (SMILES): O=C1C[C@@H](NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C(=O)N1
InChIKey: QAWRGWPULAFBNW-MRXNPFEDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.37, ALogP 2.72, HBA 3, HBD 3, PSA 91.06, QED 0.56
Compound (SMILES): C/C(N)=N\C(=N\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YYCNIKZOPYKSRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.03, ALogP 3.61, HBA 3, HBD 1, PSA 103.72, QED 0.53
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O
InChIKey: YVUWYVYMHAJFDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 172.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 471.82, ALogP 3.88, HBA 7, HBD 1, PSA 95.58, QED 0.56
Compound (SMILES): Nc1cccc2c1CCCC2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: VTWRWGBGEQWHCY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (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 351.33, ALogP 2.78, HBA 3, HBD 3, PSA 87.98, QED 0.73
Compound (SMILES): Nc1ccc2ccc(NC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: YJINZRJMJSHPSZ-WTMJQUOKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 405.46, ALogP 1.54, HBA 9, HBD 5, PSA 148.13, QED 0.34
Compound (SMILES): CN(C)C(=O)COC(=O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: JJPCFPNWRHOYHL-YQKLYGQBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin) assessed as binding constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 572.63, ALogP 6.9, HBA 4, HBD 1, PSA 58.64, QED 0.26
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: XVCXGDXDGUDZLW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 430.9, ALogP 4.83, HBA 7, HBD 2, PSA 90.88, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCNC1=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: HXNANBAMTBVJMC-CDHAZOANSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 443.43, ALogP 4.11, HBA 3, HBD 3, PSA 83.22, QED 0.57