lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CCC[C@@H]5C)nc34)cn2)CCN1
InChIKey: RJCVCOCSWGHLMV-OAGGEKHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (100 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 100 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 406.54, ALogP 2.98, HBA 7, HBD 2, PSA 85.86, QED 0.69
Compound (SMILES): O=C1NC(c2cccc(NCCC3CC3)n2)(c2cccc(Nc3ccc(F)c(F)c3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: XJPQZHPKRRVQMS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 620.12, ALogP 7.69, HBA 7, HBD 4, PSA 99.17, QED 0.14
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)N[C@@H](CO)C4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C(F)(F)F)C2
InChIKey: DEYMNPBPRBGNRS-ZBEGNZNMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 581.58, ALogP 1.29, HBA 9, HBD 4, PSA 172.02, QED 0.31
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@H]3CCC[C@H](CO)O3)c12
InChIKey: RQEJJOVEBJZESS-DYESRHJHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481S mutant (unknown origin)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 478.94, ALogP 4.93, HBA 7, HBD 3, PSA 109.36, QED 0.32
Compound (SMILES): C[C@@H]1COC[C@H]2COc3c(nc(-c4ccnc5[nH]ccc45)nc3C3(S(C)(=N)=O)CC3)N21
InChIKey: DTDLHHWBDQLEOL-QZVKVLMASA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human FLAG-tagged ATR/c-Myc-tagged ATRIP expressed in mammalian expression system using p53 as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.53, ALogP 2.67, HBA 8, HBD 2, PSA 117.08, QED 0.64
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCN1CCN(c2ccccc2)CC1
InChIKey: DEBVZIFHEKEUKP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 335.45, ALogP 2.79, HBA 3, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): Brc1ccc(/N=N/c2c(-c3ccccc3)nn(-c3ccc(Br)cc3)c2-c2ccccc2)cc1
InChIKey: WXKLODJQWDRPHQ-NVQSTNCTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 558.28, ALogP 9.15, HBA 4, HBD 0, PSA 42.54, QED 0.2
Compound (SMILES): C=CC(=O)NCCCCCCCCCCCCCC
InChIKey: DBLNSVZHOZOZQX-UHFFFAOYSA-N
Target: Palmitoyltransferase ZDHHC2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIJ5
Assay: Inhibition of human myc-His6-tagged zDHHC2 expressed in HEK293T cells using 5-FAM-GTQGCMGLPCVVM-COOH as substrate preincubated for 30 mins followed by substrate addition and measured at 1 min interval for 2 hrs in presence of palmitoyl-CoA by fluorescence polarization assay
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 267.46, ALogP 4.99, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(c3ccccn3)C(=O)C2)cc1
InChIKey: DXWBEIPEDHYRHM-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MST dimerization binding assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 267.29, ALogP 2.23, HBA 4, HBD 0, PSA 54.79, QED 0.86
Compound (SMILES): Nc1nc(NCCNc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: VZXAKUVFURTEQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 18190 nM (pChEMBL 4.739999771118164)
Descriptors: MW 457.37, ALogP 4.42, HBA 7, HBD 5, PSA 116.57, QED 0.24
Compound (SMILES): COc1ccc([C@@H](O)[C@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: PRUMTDZQWZNRBJ-GLYUIJDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 531.69, ALogP 5.05, HBA 6, HBD 1, PSA 60.39, QED 0.54
Compound (SMILES): c1cc(Nc2ncnc3[nH]ccc23)cc(N2CCOCC2)c1
InChIKey: XJYJAZXQJDXXAP-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 295.35, ALogP 2.54, HBA 5, HBD 2, PSA 66.07, QED 0.78
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2ccc(N(C)C(=O)c3ccccc3)cc2c1
InChIKey: RXPUSLPAVKWKNE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.71, ALogP 6.29, HBA 5, HBD 1, PSA 96.02, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: OKFCZQOQWOKJMP-QDRJTDBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO-K1 cell membrane incubated for 60 mins by Microscint-counting analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 738.85, ALogP 0.34, HBA 8, HBD 9, PSA 250.63, QED 0.12
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(-c4ccc(F)cc4)cc13)CCC2
InChIKey: PJFCVWLQATZEIU-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 344.39, ALogP 4.5, HBA 3, HBD 2, PSA 67.59, QED 0.53
Compound (SMILES): Cc1ccc([C@]2(CO)NC[C@@H](O)[C@@H]2O)cc1
InChIKey: WUIYGFLHCAIEJT-WOPDTQHZSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 223.27, ALogP -0.49, HBA 4, HBD 4, PSA 72.72, QED 0.55
Compound (SMILES): CC(=O)N1C2CC1CN(C1CCN(c3ccc(Nc4nccc(-c5ccc(C(=O)NCC#N)cc5)n4)cc3)CC1)C2
InChIKey: HJOQGTDSHRNBPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.67, ALogP 3.41, HBA 8, HBD 2, PSA 117.49, QED 0.43
Compound (SMILES): COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: GBLBJPZSROAGMF-SIYOEGHHSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET V804L (unknown origin) incubated for 120 mins by Perkin Elmer electrophoretic mobility shift platform method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 533.61, ALogP 4.2, HBA 9, HBD 3, PSA 135.53, QED 0.31
Compound (SMILES): CN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: RBMBLJOYIGVBNO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 433.49, ALogP 2.46, HBA 7, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: RUHYGYHBVKWREW-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His-SUMO tagged SARS-CoV-2 Main protease transfected in Escherichia coli BL21 (DE3) using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 502.61, ALogP 1.68, HBA 6, HBD 4, PSA 142.7, QED 0.3
Compound (SMILES): Fc1cc(COC2CCN(Cc3cc4ccc(Cl)cc4[nH]3)CC2)ccc1Cl
InChIKey: UEXJPFHGKCBUSS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 557.4 nM (pChEMBL 6.25)
Descriptors: MW 407.32, ALogP 5.8, HBA 2, HBD 1, PSA 28.26, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C
InChIKey: JGZOYQYOLGUNDA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 391.42, ALogP 3.68, HBA 5, HBD 0, PSA 84.66, QED 0.75
Compound (SMILES): Cc1cc(C)n2c1C=[N+]1[N+](=C3C=CC=C(NCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)N3[B-]1(F)F)[B-]2(F)F
InChIKey: SEAFJMXOYIXBAV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 610.11
Compound (SMILES): COc1cc(CCNC2=NC(C#Cc3ccc(Cl)s3)=NC3=NC=NC32)ccc1O
InChIKey: MPFMHAAXLGXWPP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human R5 cells assessed as inhibition of mitoxantrone efflux measured by flow cytometric analysis
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.9, ALogP 2.92, HBA 8, HBD 2, PSA 90.93, QED 0.74
Compound (SMILES): CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LDLJTALPLRVDBD-IDTAVKCVSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 563.29, ALogP 0, HBA 14, HBD 7, PSA 265.14, QED 0.13
Compound (SMILES): CN1CCC(=O)NCCSCCS(=O)(=O)CCN(Cc2ccc(C#N)cc2)CC(=O)N[C@@H](Cc2cc3ccc(Cl)cc3[nH]2)C1=O
InChIKey: NGYBSBQRYYOXPH-NDEPHWFRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 673.26, ALogP 2.35, HBA 8, HBD 3, PSA 155.47, QED 0.38
Compound (SMILES): Cc1c(CCSCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: WNTXMGSZKPVYTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production and measured after 24 hrs by enzyme immuno-assay (EIA)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.56, ALogP 4.62, HBA 7, HBD 0, PSA 91.44, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@H](C(=O)OC(C)(C)C)C3CCCCC3)n2)cc1
InChIKey: HXRVHSQMEQCPJZ-IBGZPJMESA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.55, ALogP 4.28, HBA 8, HBD 3, PSA 118.13, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc([C@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@@]5(C)c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3)c2)cc1
InChIKey: ADACZQFMOTWXLI-HJEOPMBSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.78, ALogP 5.82, HBA 8, HBD 2, PSA 95.61, QED 0.25
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(-c4ccccc4)cc3)cc12
InChIKey: ORXLENKYLYVGFT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 444.44, ALogP 4.22, HBA 6, HBD 3, PSA 117.98, QED 0.39
Compound (SMILES): CN(C)Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIKey: BRRGUPOHOWABRY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 115.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 395.42, ALogP 2.61, HBA 6, HBD 3, PSA 111.99, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(CCCCCC(=O)NO)CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: PZHMEFBKSLGDIS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 543.71, ALogP 3.12, HBA 10, HBD 3, PSA 115.32, QED 0.21
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1[18F])CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-GJQNQZCXSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 using fluorogenic substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: HMTYOOYHLZDMOH-YDALLXLXSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2i subunit using Ac-RLR-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 4874 nM (pChEMBL 5.309999942779541)
Descriptors: MW 361.03
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cc(Oc2cc3nc(NC(=O)C4CCOC4)sc3cc2F)ccc1F
InChIKey: DPYHVZKHDHBBGE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to recombinant human wild type partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 593.53, ALogP 6.42, HBA 7, HBD 2, PSA 98.78, QED 0.23
Compound (SMILES): CCCCN(CCc1c[nH]c2cc(OC(=O)N(C)C)ccc12)CCC1CCCCCC1
InChIKey: DNYFOFJVAKFTIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to human recombinant BChE in enzyme-inhibitor complex
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.63, ALogP 6.23, HBA 3, HBD 1, PSA 48.57, QED 0.46
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(Cl)cc4)C[C@H]2CCC(=O)N13
InChIKey: ODUYWULJYRWPSN-YVWKXTFCSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium smegmatis MC2 155 recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 362.9, ALogP 3.54, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CC(C)c1ccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: HEHPEMPIIGZAPY-DNSZXJMNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 483.57, ALogP 2.11, HBA 10, HBD 4, PSA 134.78, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4C(F)(F)F)s3)cc2)CC1
InChIKey: QVZIQCVGMKXLJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 479.5, ALogP 4.61, HBA 7, HBD 2, PSA 74.49, QED 0.41
Compound (SMILES): CC(=O)N1c2ccc(F)cc2[C@H](Nc2ccc(C#N)cn2)C[C@@H]1C
InChIKey: ISCULVOOQTYXQY-MEDUHNTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 324.36, ALogP 3.39, HBA 4, HBD 1, PSA 69.02, QED 0.92
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2ccccc2)nc1
InChIKey: ZNFWUEMVXRQJAR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 285.35, ALogP 1.73, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): O=[N+]([O-])/C=C/c1ccccc1Oc1ccccc1
InChIKey: YCCIFBDWORXQRM-ZHACJKMWSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.25, ALogP 3.73, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1
InChIKey: DSIDRCLLZRECGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 364.42, ALogP 1.14, HBA 6, HBD 2, PSA 99.88, QED 0.71
Compound (SMILES): CCN([C@H]1CC[C@H](C(=O)NCCOCCOCCOCCO)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: QYFSMBFUQHZWJY-FTDVSRLBSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JJ09
Assay: Inhibition of rat NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 10 mins by liquid scintillation counting method
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 957.16, ALogP 5.79, HBA 12, HBD 5, PSA 226.03, QED 0.05
Compound (SMILES): CN(C)CCNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: JZSWZFDZKGMKLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 443.55, ALogP 4.13, HBA 5, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(CCc2nccs2)CC1
InChIKey: KELHHTCITLAVHH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.52, ALogP 3.11, HBA 5, HBD 0, PSA 59.5, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: QYVKPWZUEPYJFV-CIEYIMOZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 351.38, ALogP 3.38, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): COc1cc2nc(NCCCCCC(=O)NO)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: YAXJFGYPFUEOCZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 474.61, ALogP 3.41, HBA 9, HBD 4, PSA 120.87, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3cnc(C(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: JVAFDYPYNFTNOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 528.54, ALogP 6.02, HBA 6, HBD 1, PSA 77.11, QED 0.29
Compound (SMILES): COc1cccc(C(=O)N(C)c2c(C)ccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)c1
InChIKey: MWYZJAXNKVNHOZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 637.76, ALogP 6.61, HBA 6, HBD 1, PSA 105.25, QED 0.2
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCC(=O)NO)c3)c2n1
InChIKey: XXBLBFPUOSWBDU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.45, ALogP 2.77, HBA 9, HBD 3, PSA 141.32, QED 0.21
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2cnn(C)c2)CC1
InChIKey: GSHIDCKRCXBVJN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as inhibitory constant using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.53, ALogP 1.51, HBA 7, HBD 1, PSA 71.86, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3ccc(F)cc32)cc1N1CCNCC1
InChIKey: AHBSEBKNUZAPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Biological Assay: The binding affinity of the compound of this invention to human 5-HT6 receptor expressed in CHO cell was evaluated by radioligand binding assay as follows.32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, the compound of the present invention having different test concentrations and a buffer solution were mixed uniformly, and the resulting mixture was incubated at 37° C. for 120 mins, in which the buffer solution was comprised of 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.100 μM of 5-HT was added to the mixture to eliminate nonspecific binding sites. After incubation, the resulting mixture was filtered with glassfabricfilter in vacuo, and the glassfabricfilter should be preimpregnated with 0.3% PEI before filtering and washed with 50 mM of Tris-HCl several times after filtering. After the filter was dried, the radioactivity of the scintillation mixture was determined by liquid scintillation counting with a scintillometer. The reference standard was 5-HT, and IC50 values were calculated from plots of competitive inhibition curves formed based on several inhibition ratios and the corresponding compound concentrations.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 389.45, ALogP 2.44, HBA 6, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(CCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: OASIGFOZMTYWOR-SAABIXHNSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by microfluidic capillary electrophoresis analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 436.58, ALogP 2.57, HBA 7, HBD 4, PSA 102.41, QED 0.42
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc[n+](Cc3cccc(F)c3)cc2)cc1OC.[Br-]
InChIKey: JYOKZRSSHWDBAN-BXTVWIJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE preincubated for 6 mins followed by substrate addition using acetylthiocholine iodide as substrate by DTNB reagent based Ellman method
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 393.44, ALogP 3.83, HBA 3, HBD 1, PSA 51.44, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: HRNJHPQOHAYYJI-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 474.59, ALogP 3.7, HBA 6, HBD 2, PSA 109.32, QED 0.34
Compound (SMILES): CCCc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1
InChIKey: SGCBBVKTBTZXBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 597.74, ALogP 5.95, HBA 6, HBD 2, PSA 118.37, QED 0.27
Compound (SMILES): COc1cc(Oc2c(-c3ccc(F)cc3C(C)(C)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1
InChIKey: VCVOFEJTZMKBIL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 581.66, ALogP 8.01, HBA 6, HBD 1, PSA 59.61, QED 0.18
Compound (SMILES): CC(C)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)c(F)c1
InChIKey: LOIMQHCDULVCMZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 569.62, ALogP 8.14, HBA 5, HBD 1, PSA 50.38, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(c1ccccc1)C(=O)N2c1ccc(F)cc1
InChIKey: ROEPZBMDDYZAQO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from recombinant human mineralocorticoid receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 412.44, ALogP 4, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C1(CC1)C2
InChIKey: JZJOXLSYULKNLW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 549.41, ALogP 7.58, HBA 6, HBD 1, PSA 94.68, QED 0.26
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC(F)(F)F)ccn3)ccc21
InChIKey: VQFPMVKAMVDQNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 590.6, ALogP 5.75, HBA 7, HBD 0, PSA 74.03, QED 0.26
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2CCCCO
InChIKey: IROGSYKGEJSSQJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 335.52, ALogP 3.15, HBA 3, HBD 3, PSA 47.53, QED 0.55
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3Cl)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: HIJPUOORVPJTSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 674.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 530.43, ALogP 4.84, HBA 5, HBD 2, PSA 111.38, QED 0.36
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CC[C@H](c3ccncc3)C[C@@H]2C)c1
InChIKey: VZCZWMCVWVMSHB-FCEWJHQRSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 353.47, ALogP 4.13, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VJXPAFUFNWABLT-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 573.63, ALogP 3.26, HBA 8, HBD 5, PSA 154.67, QED 0.15
Compound (SMILES): N#C[C@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: FTIBNGABJNFFAI-HTRCEHHLSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from GluA2-AMPA receptor (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 467.78, ALogP 4.32, HBA 7, HBD 0, PSA 75.98, QED 0.54
Compound (SMILES): COc1cc(F)c(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)c(F)c1OC
InChIKey: YYMDDWPLXXFBDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 419.78, ALogP 3.93, HBA 8, HBD 0, PSA 88.09, QED 0.48
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NCC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: XXSQTUAKUSHIBV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 492.67, ALogP 4.33, HBA 8, HBD 2, PSA 74.78, QED 0.36
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN(C)CCO)cc2)c1
InChIKey: FFXMVJCNFRPFAX-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 217.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.58, ALogP 3.97, HBA 5, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])s4)ccc3o2)cc1
InChIKey: BVMCWSZIRUWEBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 393.42, ALogP 5.28, HBA 6, HBD 1, PSA 98.27, QED 0.37
Compound (SMILES): CCN(c1cc(-c2ccc(NC(=O)CCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RBIXMXHAUANJLQ-DXQCBLCSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled JQ1 from His6/TEV cleavage site fused human BRD4 (residues N44 to E168) expressed in Escherichia coli BL21 (DE3) incubated for 60 min by Fluorescence polarization assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 998.69, ALogP 10.11, HBA 11, HBD 4, PSA 175.7, QED 0.06
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cc(C)ccc2F)n1
InChIKey: DMYBQBANWFHYSM-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 355.37, ALogP 2.53, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: SWZQWGOUQCGYPO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Induction of AKT2 degradation in human NCI-H1975 cells assessed as reduction in AKT2 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 899.24, ALogP 10.49, HBA 10, HBD 3, PSA 133.72, QED 0.05
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)C[C@@H]2CCCC[C@@H]21
InChIKey: HVMRAIAYLDLLOC-RWGOJESNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.97, ALogP 5.07, HBA 8, HBD 1, PSA 113.72, QED 0.39
Compound (SMILES): C=CCC1(S(=O)(=O)N2CC(C)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIKey: ZOCJIFRFYZKPCJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 630.81, ALogP 4.1, HBA 7, HBD 2, PSA 118.71, QED 0.34
Compound (SMILES): O=C1N(C2CCCCC2)CC[C@]12C[C@@H](O)CN2Cc1ccc(Cl)cc1
InChIKey: LJRACTJNWALOQM-QUCCMNQESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 362.9, ALogP 3.21, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: CMQKEDHPTQZDSM-IPVUVHESSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 958.18, ALogP 7.37, HBA 15, HBD 3, PSA 206.11, QED 0.06
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(CF)coc2-1
InChIKey: OBNASLQOUDTCSR-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 324.31, ALogP 3.67, HBA 4, HBD 0, PSA 64.35, QED 0.75
Compound (SMILES): O=C(c1ccc(Br)c(O)c1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: YAWGHJXIPROUDS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.36, ALogP 6.46, HBA 4, HBD 1, PSA 62.66, QED 0.41
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: XBJUPTBJVOMJCO-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 532.55, ALogP 3.5, HBA 10, HBD 0, PSA 102.16, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CN2CCC(OCc3ccc(F)c(F)c3)CC2)ccc1F
InChIKey: ZMDOBTILJRLEOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 392.42, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCOCC4)cc1c23
InChIKey: QUAOFNAKUHMGEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BchE using S-butyryl thiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.44, ALogP 3.55, HBA 5, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C=O)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: NJCAXHJUMIDYLL-UUOWRZLLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.52, ALogP 3.93, HBA 6, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)CCC1(CCc2cc(C(=O)O)ccc2O1)O3
InChIKey: BWUCHLRCLVDMCC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin) using fluorescein-D22 as substrate by fluorescence polarization assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.52, ALogP 5.78, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)cc2)cn1
InChIKey: BDQCDIWFPIDPQU-NDEPHWFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 467.53, ALogP 3.44, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): COc1cc2c(NCCC(N)=O)ccnc2cc1OCCCN1CCCC1
InChIKey: RJXNYIVGMQXAMD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 403.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 372.47, ALogP 2.4, HBA 6, HBD 2, PSA 89.71, QED 0.62
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3cc(-c4ccnn4C)ccc3nc21
InChIKey: WYFFXGYXWWYRCJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.47, ALogP 2.98, HBA 8, HBD 3, PSA 137.87, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UCSKZVBAXKEGAR-ACZCQCEDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1053.27
Compound (SMILES): CNC(=O)N1CCC(COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: XVWAKURISNTVLU-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 315.38, ALogP 1.9, HBA 4, HBD 2, PSA 83.14, QED 0.9
Compound (SMILES): CN1CC[C@@H](NC(=O)CO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)C1.Cl
InChIKey: YDJYCVCVOTXQQE-PMWMLURESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.47, ALogP 2.02, HBA 6, HBD 3, PSA 95.06, QED 0.52
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1
InChIKey: UGQHQMRKUBNIKT-PMPSAXMXSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.43, ALogP 1.01, HBA 5, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)c3c(c(C)c2C1=O)O[C@@](C)([C@H]1CC[C@H](N(C)C)CC1)O3
InChIKey: JBITZLMCDYBANM-JAGNJQOISA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) expressed in baculovirus infected Sf9 cells using H3K27me1 (H2N-RKQLATKAAR Kme1)SAPATGGVKKP-NTPEGBiot) as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 546.13, ALogP 5.17, HBA 6, HBD 1, PSA 74.87, QED 0.52
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(N)c3)ccc21
InChIKey: FVRFBJXYMDMPKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 359.41, ALogP 1.54, HBA 6, HBD 3, PSA 133.1, QED 0.65
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: LGHUTRIUIYOPNT-NSOVKSMOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as deglutarylase activity by measuring inhibition constant
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 637.8, ALogP 4.36, HBA 6, HBD 6, PSA 161.65, QED 0.09