lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)C(C)C
InChIKey: PXSUUESERINNCB-SSUZURRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene assessed as inhibition of NDP-MSH-induced cAMP accumulation up to 10 uM after 6 hrs by beta-galactosidase reporter gene assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 740.69, ALogP 1.17, HBA 6, HBD 8, PSA 221.39, QED 0.05
Compound (SMILES): O=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCC(F)(F)CC1
InChIKey: MXGSKOMLNVUMSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 414.44, ALogP 4.18, HBA 6, HBD 2, PSA 86.8, QED 0.53
Compound (SMILES): CC(C)=CCC(Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)=C(C)C
InChIKey: NYBURBALTXHRCF-QHCPKHFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 10 mins followed by addition of kynuramine as substrate
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RNHPDQALWQJKAE-ZKZHEGHVSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4792.26
Compound (SMILES): Cc1cc2c(ncn2C2(C)CN(C(=O)c3ccn(CC4CCN([C@H]5C=CCCCC5)CC4)c3)C2)c(N)n1
InChIKey: AVKAVKZKOFSSMY-DEOSSOPVSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovirus infected Sf9 insect cells using biotinylated-p53 peptide (361 to 380 residues) as substrate measured after 120 mins in presence of 20 uM [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.68, ALogP 4.21, HBA 7, HBD 1, PSA 85.21, QED 0.53
Compound (SMILES): Cc1ncc(/C=C/c2ccc(CN3CCOCC3)c(O)c2)c(CO)c1O
InChIKey: CLBYWCCDSKRGPR-DUXPYHPUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 356.42, ALogP 2.3, HBA 6, HBD 3, PSA 86.05, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1F
InChIKey: DILVLVXPRQTRMP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.39, ALogP 2.91, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): Nc1nc2ccccc2cc1CCC(=O)N1CC[C@H]2OCCC[C@@]2(Cc2ccccc2)C1
InChIKey: DOXJATPTBCTYCX-SHQCIBLASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 429.56, ALogP 4.39, HBA 4, HBD 1, PSA 68.45, QED 0.65
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CC[S+]([O-])CC3)CC2)n1
InChIKey: CGWFQOSCDTZJQQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 655.75, ALogP 0.51, HBA 13, HBD 0, PSA 145.11, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZDNJZRGGEPWRHQ-ZNYJKLTESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor low affinity site expressed in HEK293 cells coexpressing Rluc8-tagged Galphaq, N-terminal GFP-tagged Ggamma2 and Gbeta1 protein incubated for 2 mins in presence of TMH5-TAT peptide by Gq protein activation based BRET assay
Measurement: EC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 2152.58
Compound (SMILES): Cn1c(CCc2ccc(NC(=O)Nc3ccccc3Cl)cc2)nc2ccccc21
InChIKey: SKJNGGZUSYYLIN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 672.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.9, ALogP 5.66, HBA 3, HBD 2, PSA 58.95, QED 0.45
Compound (SMILES): CC(C)(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: RIVJXVMWOIAAEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 456.59, ALogP 4.22, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3cccnn3)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: QMTXNEQCZKYZLM-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.52, ALogP 2.5, HBA 9, HBD 3, PSA 163.35, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1cc2cc(Cl)cc(OC(F)(F)F)c2n1C)c1ccc(C(=O)O)cc1
InChIKey: VSLCFWLTLPPLSP-SNVBAGLBSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 250 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 6694 nM (pChEMBL 5.170000076293945)
Descriptors: MW 440.81, ALogP 4.92, HBA 4, HBD 2, PSA 80.56, QED 0.59
Compound (SMILES): NC(=O)c1cn(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)nn1
InChIKey: MPOOJAKMOBNILB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant using [14C]-AEA as substrate incubated for 15 mins by scintillation counting method
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.49, ALogP 1.28, HBA 8, HBD 2, PSA 118.61, QED 0.57
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(F)c3)cc2-c2cc3cnccc3s2)n1
InChIKey: FHNPGFGSELVLOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 5.31, HBA 6, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)CNC(C)=O)cc21
InChIKey: AMEICVSIBMHDIV-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.52, ALogP 3.42, HBA 5, HBD 3, PSA 96.25, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CPTUTJZVYORMNV-JBONBVPKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor C47A mutant low affinity site expressed in HEK293 cells coexpressing Rluc8-tagged Galphaq, N-terminal GFP-tagged Ggamma2 and Gbeta1 protein incubated for 2 mins by Gq protein activation based BRET assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 2208.69
Compound (SMILES): COC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIKey: OLNWJINXIKBGQW-NUNAXRQHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPN from recombinant human delta opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 427.59, ALogP 4.14, HBA 4, HBD 1, PSA 75.87, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: WEFFINQGWJQUMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 531.65, ALogP 6.48, HBA 6, HBD 1, PSA 63.69, QED 0.28
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)NCCC(F)(F)F)c2)c1
InChIKey: XORQURWQFSWNRT-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 571.64, ALogP 4.6, HBA 5, HBD 4, PSA 99.69, QED 0.24
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: VMVOHHPQIAPYHG-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): [3H]CC([3H])C(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CO)NC(=O)[C@H](CC)NC(=O)[C@H](Cc1cc(-c2ccc(C3(C(F)(F)F)N=N3)cc2)no1)CP(=O)(O)c1ccccc1
InChIKey: SNMQJFHUOZBSDS-JHXYVQJESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by photoaffinity probe based assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 909.9, ALogP 3.12, HBA 13, HBD 6, PSA 252.37, QED 0.04
Compound (SMILES): CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc(OC4CCCCC4)c23)n1
InChIKey: VEJPWGXNKCIDPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 1469 nM (pChEMBL 5.829999923706055)
Descriptors: MW 541.66, ALogP 4.58, HBA 9, HBD 3, PSA 124.19, QED 0.31
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1
InChIKey: XKBSPAZCFAIBJL-OAHLLOKOSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.4, ALogP 2.54, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: IJIRLVRZBZFXKE-KSSFIOAISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.91, ALogP 3.9, HBA 8, HBD 1, PSA 101.18, QED 0.38
Compound (SMILES): O=C(/C=C/C(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: LCQUPALTHKTJNI-AATRIKPKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 1714 nM (pChEMBL 5.769999980926514)
Descriptors: MW 377.96
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(O)c(C(=O)NCCCCCCN(CC)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: FTSNPOHOVQNUBJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 630.87, ALogP 6.72, HBA 6, HBD 4, PSA 105.14, QED 0.07
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BKTRHCGXWUYGAQ-LOSJGSFVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 551.67, ALogP 1.18, HBA 6, HBD 6, PSA 174.47, QED 0.13
Compound (SMILES): CN[C@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2)C1
InChIKey: WCEZQWLUIBDYGT-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.56, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): Oc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(Br)cc2)cs1
InChIKey: GMPDSDAAWQIFOH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 494.39, ALogP 6.77, HBA 5, HBD 1, PSA 48.72, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MQZWITYZSPAJLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.05, ALogP 5, HBA 9, HBD 3, PSA 111.72, QED 0.2
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C2)C3(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MBOBEHXLQJASSJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.35, ALogP 1.24, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: DSUCRTGVFAFTQX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.58, ALogP 2.27, HBA 5, HBD 2, PSA 115.89, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc3ncccc3c3cc(C(=O)N[C@@H]4C[C@H](C)CC[C@H]4C(C)C)nn23)cc1
InChIKey: IZSDEDGOBWTLJU-NHCICSSKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting method
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 440.59, ALogP 6.05, HBA 4, HBD 1, PSA 59.29, QED 0.42
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(Cc2ccccc2)cc1
InChIKey: QZTKHPOFALWKGE-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 276.34, ALogP 3.36, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ZCDIEABSHVEZKG-SXYSDOLCSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 667.82, ALogP -3.99, HBA 10, HBD 13, PSA 346.77, QED 0.02
Compound (SMILES): CC(C)Cc1onc(-c2nc(-c3ccc([C@H](O)CN4CCC[C@H](C(=O)O)C4)cc3)no2)c1C(F)(F)F
InChIKey: LTIXIGNBOHGXDX-DLBZAZTESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 508.5, ALogP 4.44, HBA 8, HBD 2, PSA 125.72, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: VGNBFDLCNBOBTA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 389.5, ALogP 4.36, HBA 4, HBD 1, PSA 39.72, QED 0.55
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: HUOFYCNHPYICME-BHIFYINESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 602.64, ALogP 2.54, HBA 8, HBD 6, PSA 215.58, QED 0.05
Compound (SMILES): Cn1cc(-c2cc3nccnc3c(NCC3CNCC(F)(F)C3)n2)cn1
InChIKey: QAPDXRHCCUUBNB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.38, ALogP 2.08, HBA 7, HBD 2, PSA 80.55, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NO)cc2)cc1
InChIKey: LTRKEOBJRDKIHB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 693.67, ALogP 6.36, HBA 5, HBD 2, PSA 107.02, QED 0.07
Compound (SMILES): N#CN1CCC(CC(=O)Nc2ccc(C(F)(F)F)nc2)C1
InChIKey: QHFDHQFPHQDHPC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 298.27, ALogP 2.23, HBA 4, HBD 1, PSA 69.02, QED 0.87
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2cc1CNc1ccc(-n2ccnc2)cc1
InChIKey: GZMDTIGASLPUGG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.81, ALogP 3.98, HBA 4, HBD 2, PSA 62.71, QED 0.58
Compound (SMILES): COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)nc1
InChIKey: WINYGXGYYGCXFO-XMMPIXPASA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 577.43, ALogP 4.65, HBA 7, HBD 2, PSA 126.41, QED 0.33
Compound (SMILES): N#CN1CCO[C@H](C(=O)Nc2cc(-c3ccccc3)ccn2)C1
InChIKey: QAFBIEQHAMSQBB-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 308.34, ALogP 1.87, HBA 5, HBD 1, PSA 78.25, QED 0.88
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCNC(C)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: LMRRVYILVSMCJA-OJQCMSNZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1893.23
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: YAUWKDJLXLVKPX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.56, ALogP 2.23, HBA 7, HBD 1, PSA 113.42, QED 0.72
Compound (SMILES): C=CCCn1cc(-c2ccc(F)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: OWQNTPSDYOZXJM-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 395.43, ALogP 3.18, HBA 4, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): C#CCNCc1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
InChIKey: SLBNGFUQKDAVKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 28180 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.45, ALogP 1.98, HBA 3, HBD 2, PSA 33.29, QED 0.62
Compound (SMILES): O=C(CCc1cc(C(=O)NO)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: FAMQRYJFYVNUIF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 358.38, ALogP 2.49, HBA 7, HBD 3, PSA 117.35, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN(CC(=O)NC1CCCCC1)C(=O)c1cccc2ccccc12
InChIKey: BBOZKUDSOWBNPX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 514.67, ALogP 5.51, HBA 4, HBD 3, PSA 104.53, QED 0.23
Compound (SMILES): CCCCCCc1c(C)c2ccc(OS(N)(=O)=O)cc2oc1=O
InChIKey: XSXHVGKWARQCCK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase derived form human placental microsomes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 339.41, ALogP 2.81, HBA 5, HBD 1, PSA 99.6, QED 0.62
Compound (SMILES): Cn1c(CCc2ccc(NC(=O)Nc3cccc(Br)c3)cc2)nc2ccccc21
InChIKey: MHCJGKYOXVHJDJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 449.35, ALogP 5.77, HBA 3, HBD 2, PSA 58.95, QED 0.41
Compound (SMILES): Clc1cc(NCC2CC2)c2ncc(-c3ccc4cn[nH]c4c3)n2n1
InChIKey: WBZBSNMQILYLLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dissociation-enhanced lanthanide fluorescence immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.8, ALogP 3.75, HBA 5, HBD 2, PSA 70.9, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccc(C#N)cc2)c2ccc(F)cc2)CC1
InChIKey: VMHDSBUIYYCTCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 516.62, ALogP 4.14, HBA 6, HBD 2, PSA 83.87, QED 0.31
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CNC3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1
InChIKey: VBOZUHMMIWRBLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 528.66, ALogP 5.99, HBA 8, HBD 2, PSA 112.4, QED 0.38
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(C(F)(F)F)cn2)cc2c1cnn2C(C)C
InChIKey: IJJZCKKWMJHZHV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.55, ALogP 5.58, HBA 5, HBD 2, PSA 92.67, QED 0.34
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)nc1
InChIKey: GWBZGQRLLUJXRH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 310.74, ALogP 3.06, HBA 4, HBD 2, PSA 81.57, QED 0.78
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: YXNYSVOOWGGNQU-KUXCXQDQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.74, ALogP 3.63, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): COCCNC(=O)C#Cc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC
InChIKey: SIEPDFGSIFQXCC-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.61, ALogP 3.66, HBA 5, HBD 1, PSA 80.23, QED 0.29
Compound (SMILES): N#Cc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIKey: FJEWBFAHRDISHV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 417.5, ALogP 2.55, HBA 7, HBD 3, PSA 119.38, QED 0.38
Compound (SMILES): CN1C(=O)c2nc(-c3ccccc3)nc(-c3ccccc3)c2C1=O
InChIKey: VIHYQLNAVBSOKL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Reversible inhibition of recombinant human Adk-short expressed in Escherichia coli BL21[DE3] assessed as [3H]AMP formation preincubated for 15 mins followed by [3H]adenosine addition measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 315.33, ALogP 3.04, HBA 4, HBD 0, PSA 63.16, QED 0.68
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O
InChIKey: HUECFCSRZKSRJF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.41, ALogP 5.11, HBA 5, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)NC3(C2=O)c2ccccc2-c2ccccc23)cc1
InChIKey: GXWZTOZOLAZDRX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin) using sodium dl-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.43, ALogP 3.11, HBA 4, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: QNSQJCWAEAFSMR-VYVUJPJFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 369.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 600.27, ALogP 4.9, HBA 6, HBD 2, PSA 139, QED 0.14
Compound (SMILES): CN1C(N)=N[C@@]2(CCOc3ccc(NC(=O)c4ccc(C#N)cn4)cc32)CS1(=O)=O
InChIKey: BPNSGHKALGEYEE-IBGZPJMESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 preincubated for 30 mins followed by QSY7- EISEVNLDAEFC-Eu-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 426.46, ALogP 0.77, HBA 8, HBD 2, PSA 150.77, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nccc(C34CCOCC3C4)n2)cc1
InChIKey: KJYGQABPFHCAMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.41, ALogP 2.96, HBA 4, HBD 2, PSA 76.14, QED 0.9
Compound (SMILES): COc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@@H]4CCOc5c(F)cccc54)c3n2)c1
InChIKey: TXOPCMUBBHFVFI-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.39, ALogP 2.07, HBA 8, HBD 3, PSA 126.92, QED 0.46
Compound (SMILES): N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: AENXTCRONWDKIS-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.55, ALogP 2.3, HBA 6, HBD 2, PSA 89.07, QED 0.59
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(C2CN(CCc3nc4c(F)cccc4[nH]3)C2)n1
InChIKey: QPWPQDKRKPETAP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 438.44, ALogP 2.8, HBA 6, HBD 2, PSA 99.94, QED 0.46
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CC4CCC(C3)O4)CC2)n1
InChIKey: YAYIEZBRHSWVHB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 649.72, ALogP 1.31, HBA 13, HBD 0, PSA 131.28, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2cccc(N3CCN(C4CCC4)CC3)c2C1
InChIKey: FEUOYGFGQUAIGL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.54, ALogP 3.07, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: BEDXUERKUXWCCF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.86, ALogP 5.26, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): CN(CC(=O)CF)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
InChIKey: PNKSUWWDEJNUPG-QFIPXVFZSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.46, ALogP 3.18, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCC3CC3)cc2)cc1
InChIKey: WBDLNOQITLLLQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 397.47, ALogP 6.16, HBA 4, HBD 1, PSA 51.47, QED 0.38
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1[O]
InChIKey: NXUFRHVUTNXZQT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 539.02, ALogP 5.62, HBA 8, HBD 3, PSA 145.22, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LDSSCYPSBICUEF-JZOPVCQYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 819.96, ALogP -2.63, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIKey: MSZXYSHOTKQCIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 597.5, ALogP 5.88, HBA 7, HBD 1, PSA 93.01, QED 0.26
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NKZPGYFHUUBPSV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.37, ALogP 1.63, HBA 6, HBD 1, PSA 88.29, QED 0.75
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2F)C1
InChIKey: UGWDVUZKUKDEJF-KEJAMGHHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT-1 expressed in HEK293 cells after 4 hrs in presence of NO711 by LC-ESI-MS/ms analysis
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 386.4, ALogP 3.7, HBA 4, HBD 1, PSA 62.13, QED 0.45