lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc3ncccc3c2)c(F)c1
InChIKey: UPDYYFBIIMDWGY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 295.31, ALogP 4.23, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2ccc(=O)n3CCN2CCNCC2)CC1
InChIKey: RMKJTVWILZIQSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 > 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 571.65, ALogP 3.88, HBA 7, HBD 3, PSA 94.53, QED 0.4
Compound (SMILES): O=C(O)c1ncsc1CCc1ccccc1F
InChIKey: NBQXICMOMLNYRE-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.28, ALogP 2.77, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccc(Cl)cc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: IBTCZBCHZHAGDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8534 nM (pChEMBL 5.070000171661377)
Descriptors: MW 542.85, ALogP 5.73, HBA 4, HBD 2, PSA 81.33, QED 0.34
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIKey: JKGCJIFGWFQHEJ-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.4, ALogP 3.79, HBA 4, HBD 1, PSA 89.31, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc([N+](=O)[O-])c1
InChIKey: NFXMNSONDSOGEK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 393.36, ALogP 2.52, HBA 9, HBD 2, PSA 155, QED 0.39
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(Br)c2C)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: TZPRONANQXMWCP-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 539.46, ALogP 3.21, HBA 8, HBD 5, PSA 137.5, QED 0.15
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)cn3)no2)CCCN1c1ccc(F)cc1
InChIKey: GZEPZJRMNJYIRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.36, ALogP 3.71, HBA 5, HBD 0, PSA 72.12, QED 0.7
Compound (SMILES): COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: LZCGMQZFMKDCSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin)
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 409.44, ALogP 4.3, HBA 5, HBD 2, PSA 67.76, QED 0.53
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COC3CCCCC3)C[C@@H]21
InChIKey: VCYDBFBHZYYSHN-UHBFJLORSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.55, ALogP 1.03, HBA 5, HBD 2, PSA 104.81, QED 0.56
Compound (SMILES): O=c1[nH]cnc2ccc(C#Cc3ccccc3)cc12
InChIKey: RNQFMBGNTYYHCW-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 246.27, ALogP 2.32, HBA 2, HBD 1, PSA 45.75, QED 0.62
Compound (SMILES): CN(C)C(=O)C(CCN[C@@H]1C[C@H]1c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
InChIKey: BEYHWKKZIDOJLS-LOSJGSFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 433, ALogP 5.25, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(-c3ccccc3)c(O)cc(O)c12
InChIKey: IKNHJKPJIJNUQY-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin) to BCL9-FAM (unknown origin) protein-protein interaction preincubated for 2 hrs followed by BCL9 addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 18750 nM (pChEMBL 4.730000019073486)
Descriptors: MW 378.34, ALogP 3.66, HBA 7, HBD 5, PSA 131.36, QED 0.34
Compound (SMILES): NS(=O)(=O)NCc1ccc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1
InChIKey: DJYUXDWFBYCQMD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 420.49, ALogP 2.4, HBA 5, HBD 2, PSA 107.08, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(C(=O)NC4CC4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: ADXIWLIMPHFZRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 470.54, ALogP 2.62, HBA 7, HBD 3, PSA 118.61, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: LHQHDDRYLYGCFN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)c2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: LKIGZIVAJCVUOS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 558.73, ALogP 6.26, HBA 6, HBD 2, PSA 93.45, QED 0.3
Compound (SMILES): Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCN6CCn7nncc7C6)ccn45)ncn3)cc2)cn1
InChIKey: ZCRNAMULOOBKCP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 547.63, ALogP 3.29, HBA 12, HBD 1, PSA 116.11, QED 0.29
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cc1.Cl
InChIKey: IIQNQIIPTDDFSD-BQLGTAJYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 4431 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.59, ALogP 4.39, HBA 5, HBD 1, PSA 77.68, QED 0.49
Compound (SMILES): O=c1c2ccccc2[se]n1C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: FTEKVGJOXLVZJD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using protease substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 5 mins by FRET based assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.37
Compound (SMILES): COc1ccc(-c2cccc(Nc3nc(NCCN)nc4c3cnn4C)c2)cc1
InChIKey: JRZNBMALSPQCGE-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 541.1 nM (pChEMBL 6.269999980926514)
Descriptors: MW 389.46, ALogP 3.15, HBA 8, HBD 3, PSA 102.91, QED 0.45
Compound (SMILES): Cl.Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1C1CC1
InChIKey: WPUNJIBMAXEOKX-ZXPGKYBVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 434.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 515.4, ALogP 4.88, HBA 4, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4cc(N5CC6CCC(C5)N6)ccc4C3)sc2n1
InChIKey: UZKKSCQGVUDMFY-VIQWUECVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.61, ALogP 3.41, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): O=C(CCc1cc(-c2c(F)cc(F)cc2Cl)[nH]c1-c1ccc(Cl)cc1)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: XONCTHCVTIYDQR-GCJKJVERSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of wild type APOL1 containing G0 in human U2OS cells incubated for 80 mins by thallium flux based FLIPR assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 494.33, ALogP 3.84, HBA 3, HBD 4, PSA 94.22, QED 0.42
Compound (SMILES): CC(C)COc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: GCHDOWQOQSPXFS-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 723.8, ALogP 7.7, HBA 10, HBD 1, PSA 107.81, QED 0.15
Compound (SMILES): CCCCCc1cc(O)c(NC(=O)c2ccc(=O)oc2)c(O)c1
InChIKey: VARPFUCPGRQPNM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells incubated for 1 hr by Fluo-4 AM dye based microscopic analysis
Measurement: EC50 = 71180 nM (pChEMBL 4.150000095367432)
Descriptors: MW 317.34, ALogP 3.04, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CCCNC4)n3)ccc2C1
InChIKey: HNPGAOXOTQQSMN-SFHVURJKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 310.65 nM (pChEMBL 6.510000228881836)
Descriptors: MW 492.55, ALogP 3.45, HBA 7, HBD 4, PSA 102.41, QED 0.49
Compound (SMILES): Cc1cccc(C)c1NC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIKey: NJOSHEHZAAZFOE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 2.88, HBA 4, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): CN1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3ccc(C#N)cc3)cc21
InChIKey: NUBDYESGDBLFRP-QHCPKHFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 518.6, ALogP 3.62, HBA 6, HBD 2, PSA 106.93, QED 0.31
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNC2CC3(CNC3)C2)cc1
InChIKey: VNFJDEKUELULEV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.65, ALogP 4.46, HBA 7, HBD 3, PSA 80.79, QED 0.36
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIKey: LDGYCTIANASNDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.12, ALogP 6.02, HBA 4, HBD 2, PSA 74.33, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: DSGSKJGKZNQTJM-RUZDIDTESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 524.67, ALogP 4.75, HBA 8, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): CCC(=O)N[C@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UDAUUIJOQIYHBS-JOGMTIBBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human Y1R expressed in SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1192.39
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=N[C@@](Cc4ccccc4)(c4cnc(C(F)(F)F)nc4)NC3=O)cc21)C(C)(C)C
InChIKey: MUMJNZJFVMDGDK-CHAGWJKLSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.56, ALogP 4.76, HBA 6, HBD 2, PSA 105.03, QED 0.38
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCOC2)s1
InChIKey: LUZZSGMEFHIDKE-NSHDSACASA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 492.36, ALogP 3.49, HBA 9, HBD 1, PSA 108.35, QED 0.52
Compound (SMILES): CCn1ncc2cc(Nc3nccc(-c4cn(S(=O)(=O)CC)c5ccccc45)n3)cc(NC(=O)C(C)C)c21
InChIKey: SIUUYZMHTHSDTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 531.64, ALogP 5, HBA 9, HBD 2, PSA 123.8, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ncccc3C(F)(F)F)c(C)nc12
InChIKey: CWRMWTMELMXQTO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 537.33, ALogP 5.74, HBA 6, HBD 2, PSA 97.11, QED 0.35
Compound (SMILES): O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1)C1Cc2ccccc21
InChIKey: GIEXGTLOCCMOJD-MYJWUSKBSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.39, ALogP 2.83, HBA 4, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): NC(=O)C[C@@H](C#Cc1cnccn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WDCAJBKNSGTASV-XLIONFOSSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 515.49, ALogP 1.81, HBA 6, HBD 2, PSA 127.51, QED 0.54
Compound (SMILES): Cc1nc(OCCCN2CCCCC2)ccc1-c1ccc2ncc(N(C)C(=O)NC(C)C)nc2c1
InChIKey: USEIKYHKOQHCBD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.63, ALogP 4.81, HBA 6, HBD 1, PSA 83.48, QED 0.47
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(F)(CC)c3ccnc(NS(C)(=O)=O)n3)nc2)n1
InChIKey: ZSPDCADFGTXRGO-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 475.51, ALogP 2.31, HBA 9, HBD 2, PSA 148.95, QED 0.48
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3cccc(F)c3)CC2)cc1O
InChIKey: FQYAKKTYMLMSBD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 77.09 nM (pChEMBL 7.110000133514404)
Descriptors: MW 401.39, ALogP 1.76, HBA 5, HBD 3, PSA 119.83, QED 0.7
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC5COC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: DZZMUECMSYRUMS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.64, ALogP 3.43, HBA 8, HBD 1, PSA 73.03, QED 0.61
Compound (SMILES): CC1C(=O)N(CC(=O)N(CCOCCOCCOCCOCCOCCOCCOCCOCCN(CC(=O)O)C(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CC(=O)O)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ZNWZJUFLACVRRW-AYSPJUNCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1411.38
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCC[C@H](c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-PMERELPUSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): O=c1[nH]cnc2ccc(N3CC[C@H]4CCCC[C@@H]4C3)cc12
InChIKey: BLLWSJLDCWWXKK-CHWSQXEVSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 283.38, ALogP 2.94, HBA 3, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(C3CCCC3)c[nH]c12
InChIKey: KGJOXAHHYIGDDO-NNDYQCKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 553.7, ALogP 4.89, HBA 5, HBD 4, PSA 97.82, QED 0.36
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: CDCRPWUHISHLMA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.46, ALogP 4.09, HBA 3, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): COc1cccc(-c2ccc(C(C)C(=O)O)cc2C(F)(F)F)c1
InChIKey: VSXOIZMEVFKJID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 324.3, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: CTSNWAWKWHJXLW-CJKIJTGYSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1817.06
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N4CCC(N)CC4)n3)cc2)COC1
InChIKey: RRYCTADUPFQNCH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 138.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 437.47, ALogP 3.58, HBA 7, HBD 2, PSA 85.53, QED 0.71
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCSCC3)CC4)nc2N1C1CCCC1
InChIKey: SVUXDKXAQKMLIM-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.74, ALogP 3.67, HBA 9, HBD 1, PSA 94.14, QED 0.54
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)Oc3ccc4ccccc4c3)n2)CC1
InChIKey: ARHNWRIQMDLAOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.48, ALogP 2.67, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): CCCn1c(/C=C/c2ccc(C(C)C)cc2)nc2cc(NCCCN(CC)CC)c(F)cc2c1=O
InChIKey: FHJDQTWMBPMFDE-NTCAYCPXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Displacement of thiazole orange from His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as decrease in fluorescence intensity by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 6.38, HBA 5, HBD 1, PSA 50.16, QED 0.31
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)cc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1
InChIKey: KEFDTPFWGAEZMW-CYCBOSICSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human PANC-1 cells assessed as reduction in phosphorylation of ERK 1/2 level incubated for 3 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 575.64, ALogP 5.33, HBA 7, HBD 2, PSA 73.75, QED 0.33
Compound (SMILES): C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(O)c(Cl)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: ZXHHYILTIQNEOE-SFHVURJKSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 505.01, ALogP 7.33, HBA 5, HBD 2, PSA 84.58, QED 0.26
Compound (SMILES): C[C@H]1CNC[C@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2)c2ncccc2Cl)C1
InChIKey: VBKGHKCFCKOUIQ-CRAIPNDOSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.93, ALogP 3.51, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): C[C@](O)(Cn1c2ccccc2c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UUIYLLRIKAEYSW-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 455.41, ALogP 5.21, HBA 4, HBD 2, PSA 78.05, QED 0.41
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)/C=C/CN(C)C)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: UVVMAXSJVFOOMQ-VOTSOKGWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 2189.8 nM (pChEMBL 5.659999847412109)
Descriptors: MW 447.59, ALogP 3.75, HBA 7, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): C#CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1
InChIKey: BMTWSABVQTVFDB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Time dependent inhibition of GRK5 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.48, ALogP 2.8, HBA 7, HBD 5, PSA 147.05, QED 0.26
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2c(OC)cnc(Cl)c2F)s1
InChIKey: MALLSILCFRQMTL-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 409.83, ALogP 3.37, HBA 8, HBD 1, PSA 99.12, QED 0.64
Compound (SMILES): [2H]C([2H])([2H])Oc1ccccc1-c1cc(F)c(NC(=O)C2=C(C(=O)O)CCC2)c(F)c1
InChIKey: OVKNEBRXQLZHFQ-FIBGUPNXSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.36, ALogP 4.14, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CCOc1ccc([C@H]2[C@](C)([N+](=O)[O-])[C@H](c3ccccc3)N[C@]2(C)C(=O)OC)cc1
InChIKey: LVSHUYCCOPBIHN-WAGURGNTSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) incubated for 1 hr by microplate reader analysis
Measurement: IC50 = 283.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.46, ALogP 3.48, HBA 6, HBD 1, PSA 90.7, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1
InChIKey: AICULAZKVUQWMN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 414.44, ALogP 3.93, HBA 5, HBD 2, PSA 90.01, QED 0.48
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccc(O)cc4)cc(c23)C1=O
InChIKey: AOHZZQWPMXDGFT-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 605.56, ALogP 3.54, HBA 11, HBD 3, PSA 169.43, QED 0.29
Compound (SMILES): N#Cc1ccc(N(Cc2ccc3c(Cl)c(O)ccc3c2)n2cnnc2)cc1
InChIKey: CNXODDGGGZFNAP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 375.82, ALogP 4.13, HBA 6, HBD 1, PSA 77.97, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(Br)ccc3n2C1c1ccoc1
InChIKey: XFOYIMLAIKUKRK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 402.25, ALogP 4.24, HBA 6, HBD 1, PSA 69.29, QED 0.66
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(/N=C/c2cccc([N+](=O)[O-])c2)n1
InChIKey: GUYFIHDGHLDTBK-KEBDBYFISA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.38, ALogP 4.58, HBA 7, HBD 0, PSA 98.6, QED 0.22
Compound (SMILES): CC(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: TYLFIBIYQXRKEE-QMMMGPOBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.76, ALogP 5.16, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(CCN1CCCc2ccccc21)c1ccc2c(c1)OCCO2
InChIKey: BUPKGGRHCYAZCA-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.39, ALogP 3.48, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NC2C[S+]([O-])C2)cc1NC(=O)c1csc2ccccc12
InChIKey: VZMSNODPBDJCHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 490.61, ALogP 4.46, HBA 6, HBD 3, PSA 106.18, QED 0.35
Compound (SMILES): N#Cc1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: YTNQKHYUCVQRFP-OQLLNIDSSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 275.31, ALogP 3.48, HBA 3, HBD 1, PSA 61.09, QED 0.81
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)Nc1ccc(CC(=O)NO)cc1)CCCC3
InChIKey: XQAGCFFUQCPFPC-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 575.09, ALogP 5.14, HBA 8, HBD 3, PSA 121.5, QED 0.22
Compound (SMILES): CCCCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C4CC(F)(F)C4)s3)nn2)c1
InChIKey: KAPIBSKINZSTHD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 586.71, ALogP 6.02, HBA 8, HBD 2, PSA 118.99, QED 0.2
Compound (SMILES): Cc1ccc(-c2ncc3c(n2)N2CCOC[C@@]2(C)C(=O)N3[C@H]2CC[C@@H](O)CC2)c2cc[nH]c12
InChIKey: BYZCGCXGJTYMTH-QLODZENZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): NCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: YJHBBWNZDTZHSI-ZDUSSCGKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 376.37, ALogP 1.33, HBA 6, HBD 4, PSA 152.09, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1
InChIKey: RUQKNNVCYAVVBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474.56, ALogP 1.67, HBA 5, HBD 1, PSA 104.02, QED 0.73
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)s1)Nc1ccc(O)cc1
InChIKey: AHWHLKSVVJATPU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 337.44, ALogP 5.08, HBA 3, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CC(=O)NC(N)=O
InChIKey: GKRZNOGGALENQJ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant by FRET assay
Measurement: Ki = 522000 nM (pChEMBL 3.2799999713897705)
Descriptors: MW 102.09, ALogP -0.8, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)C[C@H](CCCN(C)C)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: DEKJSFAONIFACW-FQEVSTJZSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.66, ALogP 3.85, HBA 10, HBD 2, PSA 139.55, QED 0.31
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2
InChIKey: KEVHLTCEMHIJTQ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 in T-REx-293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.51, ALogP 2.4, HBA 7, HBD 1, PSA 92.09, QED 0.71
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc3s2)cn1
InChIKey: GMRMVTHEWJWSDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.47, ALogP 3.24, HBA 8, HBD 1, PSA 89.77, QED 0.58
Compound (SMILES): CON(C)C(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: XIQXNDUTTNMXTB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 507.38, ALogP 5.25, HBA 7, HBD 0, PSA 77.55, QED 0.29
Compound (SMILES): CCCCOc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C4CC(F)(F)C4)s3)nn2)c1
InChIKey: YXXPWTRZOFJJDV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 558.66, ALogP 5.24, HBA 8, HBD 2, PSA 118.99, QED 0.26
Compound (SMILES): C[C@@H]1CC(O)(c2cccc(F)c2)C[C@H](C)N1C(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC(N)=O
InChIKey: ZHDMRHWPLJTQAU-QBOIESIUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 595.5, ALogP 5.91, HBA 5, HBD 2, PSA 101.45, QED 0.29
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cccnc3)c2)cccc1-c1ccccc1
InChIKey: RAGPMJSGSLPLDI-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 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 511.62, ALogP 5.14, HBA 6, HBD 2, PSA 81.71, QED 0.24
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: YAWLAARHXPCHIG-ZZEZOPTASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 518.43, ALogP 4.49, HBA 6, HBD 3, PSA 102.9, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)NC1CC1
InChIKey: DOTODTRNERHLJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.56, ALogP 5.93, HBA 7, HBD 2, PSA 123.72, QED 0.32
Compound (SMILES): COc1ccc(CCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: YCANTBARIIFSDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.44, ALogP 4.33, HBA 4, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCCN3CCOCC3)CC2)n1
InChIKey: RNFISLPZOMJWBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 635.77, ALogP 2.47, HBA 13, HBD 0, PSA 97.14, QED 0.34
Compound (SMILES): N#Cc1cncc(NCc2cc(Br)c[nH]2)n1
InChIKey: AYHXLQBRCSULBC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 278.11, ALogP 2.05, HBA 4, HBD 2, PSA 77.39, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C2c2ccccc2)cc1
InChIKey: BRZPAJKUGAZGJE-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 378.88, ALogP 2.77, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCCN3C(=O)c4ccccc4C3=O)cc2O1
InChIKey: VQJXGZTVAUBLMJ-MRXNPFEDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 2.45, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5ccc(Br)cc5)C3O4)cc2)cn1
InChIKey: OVFAYPQPBOCQDK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 579.47, ALogP 5.41, HBA 7, HBD 1, PSA 90.65, QED 0.31
Compound (SMILES): N#CC(C#N)=C/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: QUSFOPKCQPEPCC-UXBLZVDNSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 309.37, ALogP 4.68, HBA 3, HBD 0, PSA 52.51, QED 0.52
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCC[C@@H](c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-SSEXGKCCSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c(F)c1
InChIKey: VDYXEZFEKMFQSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.48, ALogP 3.93, HBA 7, HBD 2, PSA 76.3, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc3cnn(Cc4ccccc4)c3c2)cn(C)c1=O
InChIKey: VLWYDOGAFZQWAO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 329.4, ALogP 3.76, HBA 4, HBD 0, PSA 39.82, QED 0.57