lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3cc(F)c(Oc4ccc5c(c4)ncn5C)c(Cl)c3)c3c(C)ncnc31)C2
InChIKey: SPDLQTAUFKKTCR-PMOLBWCYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 572.04, ALogP 6.15, HBA 8, HBD 0, PSA 90.96, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: IVXFXSGHRVGVIZ-WBCKFURZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 860.05, ALogP 8.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: GLEGMISPFJWWOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged human PARP1 incubated for 30 mins by chemiluminescence based UV/visible spectrophotometric analysis
Measurement: IC50 = 33.73 nM (pChEMBL 7.46999979019165)
Descriptors: MW 544.43, ALogP 4.79, HBA 6, HBD 2, PSA 124.37, QED 0.34
Compound (SMILES): CC1(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2NC(=O)c2cc(O[C@H]3CC[C@@](C)(C(=O)O)CC3)c(C#N)cn2)CCC1
InChIKey: PVIAXNPWXBHSTP-RBMNACNTSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.65, ALogP 3.82, HBA 6, HBD 3, PSA 141.41, QED 0.47
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCS(=O)(=O)c1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: XJZVCOUNDCZWTH-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.43, ALogP 2.33, HBA 6, HBD 0, PSA 74.94, QED 0.61
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3[C@H](CC#N)CC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: ZCXMYVIYNFVVPN-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 482.52, ALogP 4.5, HBA 8, HBD 1, PSA 114.31, QED 0.43
Compound (SMILES): CC[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: BGPCGYBGJFZOPY-CGOLMLKISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGluR1 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CN1CCN(CC(=O)NCC2(Cc3ccc(Cl)c(Cl)c3)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: YTSPRULTNAGHAM-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 503.52, ALogP 4.18, HBA 4, HBD 1, PSA 38.82, QED 0.59
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(C)=O)c2c(N)n[nH]c(=O)c21
InChIKey: KDQFEKUCRGOHRX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 1.3, HBA 6, HBD 2, PSA 109.9, QED 0.73
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(CC)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: ZPVLKVQCFYVQDJ-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.36, ALogP 2.4, HBA 6, HBD 2, PSA 81.59, QED 0.63
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)NCC(=O)N[C@@H](C)B(O)O)C1CCCC1
InChIKey: IDTZNDVSRHLXOR-NUTKFTJISA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 440.35
Compound (SMILES): O=c1ccc2c(NCc3ccc(CP(=O)(O)O)cc3)ncnc2[nH]1
InChIKey: BUFAWGLLQGSBAW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 157.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.28, ALogP 1.61, HBA 5, HBD 4, PSA 128.2, QED 0.52
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cc(Cl)ccn2)n1)c1nccs1
InChIKey: DUUFBDGFXFDMPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 478.97, ALogP 3.72, HBA 10, HBD 2, PSA 104.88, QED 0.43
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](N(C(C)=O)C2=NN(C(C)=O)C(c3cc(=O)oc4ccc(OCCC(C)C)cc34)S2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: BCZQZBBZZFKYMZ-SBGCJBKISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 747.78, ALogP 3.01, HBA 16, HBD 0, PSA 206.85, QED 0.18
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3occc23)nc2c1ccn2S(C)(=O)=O
InChIKey: PAHMXHACZGOLOE-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 412.47, ALogP 2.88, HBA 8, HBD 0, PSA 90.46, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)COCCOCCOCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: MPCAAZCEISPSCG-MIBVCCNYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1200.37
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N(C)CN(c2c(Cl)cccc2Cl)C3=O)ccc1C1CCN(C)CC1
InChIKey: VWHNEYAANMETIA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin) by discoverX kinome scan assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 511.46, ALogP 5.7, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): COc1cccc(Cn2ccn(C)c2=[Se])c1
InChIKey: JYGZWDDCAWYOIN-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of LPO (unknown origin)-mediated L-tyrosine nitration incubated for 20 mins in presence of H2O2 and sodium nitrite by RP-HPLC analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 281.22
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1cccc(Cl)c1
InChIKey: ASQDSDVQRNFZQZ-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.96, ALogP 4.53, HBA 5, HBD 1, PSA 85.67, QED 0.28
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2O[C@H](C)Cn2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: PUGBLHGLBHMIRO-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 458.5, ALogP 4.49, HBA 7, HBD 1, PSA 86.86, QED 0.49
Compound (SMILES): COCCNc1nccc(N2CCCn3nc(C#CC(C)(O)c4nccs4)cc32)n1
InChIKey: UEQRKTBOWZDRKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 34.17 nM (pChEMBL 7.46999979019165)
Descriptors: MW 425.52, ALogP 1.99, HBA 10, HBD 2, PSA 101.22, QED 0.46
Compound (SMILES): OCc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIKey: FIZDBNPUFMDGFZ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Agonist activity at AMPK (unknown origin)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.34, ALogP 4.41, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): CN1CCN(CCC[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCCc2ccccc2)CC1
InChIKey: MTCKXYLRNGLTRY-LJAQVGFWSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]-FFRFamide from N-terminal Flag-fused human NPFF1 receptor expressed in CHO cell membranes incubated for 1 hr by Topcount scintillation counting analysis
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 498.67, ALogP 3.84, HBA 4, HBD 2, PSA 64.68, QED 0.42
Compound (SMILES): COC(=O)CCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: CRGITYHDGWWFEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.76, ALogP 3.33, HBA 4, HBD 0, PSA 48.3, QED 0.61
Compound (SMILES): COC12CC(c3nc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6N)CC5)c(F)cnc4[nH]3)(C1)C2
InChIKey: MFZLBZHEJVZECE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as luciferase activity by Bright-Glo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.5, ALogP 4.42, HBA 6, HBD 2, PSA 106.36, QED 0.38
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc1[N+](=O)[O-]
InChIKey: ZCFVDKSEUMAXMF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 490.49, ALogP 2.14, HBA 9, HBD 0, PSA 159.19, QED 0.23
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(c2ccccc2F)CC1
InChIKey: HNLYYRXDVNFLQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 476.64, ALogP 5.23, HBA 4, HBD 1, PSA 40.51, QED 0.43
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCOCCOC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)cccc12
InChIKey: CUQPRCWWJPLANH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 725.86, ALogP 4.43, HBA 8, HBD 3, PSA 129.31, QED 0.22
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1)N1CCCC1
InChIKey: YAVNDOLVFFVVBX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.5, ALogP 4.62, HBA 5, HBD 0, PSA 62.22, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)c2cccn2Cc2ccc(F)cc2)cc1
InChIKey: XXBFEPMGUBDWID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.38, ALogP 3.91, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-c4nnco4)c3)nc12
InChIKey: BHHCHDMXVRJNSZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.37, ALogP 2.97, HBA 9, HBD 2, PSA 116.96, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)N)cc1
InChIKey: IDMMCFWFSJXQMU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 228.32, ALogP 0.62, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): COc1cc2c(O[C@H]3CC[C@@H](N)CC3)ncnc2cc1OCc1ccccc1
InChIKey: SQMLTGNETHMAHV-CALCHBBNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.46, ALogP 3.87, HBA 6, HBD 1, PSA 79.49, QED 0.7
Compound (SMILES): CCCn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: DYIMLUTUZCDPJX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 295.3, ALogP 3.28, HBA 5, HBD 1, PSA 92.05, QED 0.8
Compound (SMILES): Cc1cnccc1-c1ccc2ncc(-c3cccc(OC(F)(F)F)c3)n2n1
InChIKey: SSXBHSIBLKRFNE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 370.33, ALogP 4.67, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): O=c1cc(CNc2ccccc2)nc(Nc2cccc(O)c2)[nH]1
InChIKey: ZEOPRZOJWLROLL-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 2.83, HBA 5, HBD 4, PSA 90.04, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(CSc2nnc(NC(=O)c3ccc(/C=C4\SC(=O)NC4=O)cc3)s2)cc1
InChIKey: HODMQWXDYVLKHK-PDGQHHTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 510.67, ALogP 5.7, HBA 8, HBD 2, PSA 101.05, QED 0.25
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccc(S(C)(=O)=O)c2)c2nccc(Cl)c12
InChIKey: AEBQIHYCIRDMOS-NSHDSACASA-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 incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.96, ALogP 3.08, HBA 10, HBD 3, PSA 165.6, QED 0.39
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(C#N)nn2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FYGIUGAVAPBZCF-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 200.1 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.43, ALogP 1.75, HBA 8, HBD 2, PSA 129.17, QED 0.69
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)CC3CCCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: YUSFPCHJUOJPJT-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 586.76, ALogP 6.28, HBA 8, HBD 3, PSA 118.13, QED 0.21
Compound (SMILES): Cc1ccc(OCCCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: YXVAPCVRKQCYKE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 259.31, ALogP 2.4, HBA 3, HBD 2, PSA 62.32, QED 0.81
Compound (SMILES): N[C@H]1CCN(c2ccnc3ccc(-c4ccc(C(F)(F)F)nc4)nc23)C1
InChIKey: KPHPXSWPALMBKV-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.36, ALogP 3.25, HBA 5, HBD 1, PSA 67.93, QED 0.76
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(C(=O)c3ccncc3)CC2)c2ccccc21
InChIKey: AVNITQIVYPWUCM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 12.12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.43, ALogP 2.53, HBA 5, HBD 0, PSA 62.74, QED 0.76
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)[C@@H]3CCCCN3)sc2-c2ccc3ncnn3c2)n1
InChIKey: YNYLDDRHQAELIL-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.51, ALogP 3.3, HBA 8, HBD 2, PSA 97.1, QED 0.53
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: BVIAIHURLWTGQE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.41, ALogP 4.8, HBA 6, HBD 1, PSA 61.08, QED 0.68
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: SVOCCYIUNITIHL-ATCHWDNASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.62, ALogP 2.15, HBA 6, HBD 3, PSA 133.91, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccccc4OC(F)(F)F)s3)cc2)S1
InChIKey: REYAHGIXGFUBLH-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 538.55, ALogP 5.31, HBA 9, HBD 2, PSA 110.28, QED 0.24
Compound (SMILES): CN1CCN(c2cccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cccn(-c7ccc(F)cc7)c6=O)cc5)c34)c2)CC1
InChIKey: UTBNTDYEJRQXQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 696.74, ALogP 6.38, HBA 11, HBD 1, PSA 123.55, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C21CCOCC1)C(C)(C)C
InChIKey: UZXUKPUBPQPIQC-MFPFFRNPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 584.66, ALogP 1.78, HBA 7, HBD 3, PSA 143.14, QED 0.33
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1nc2ccc(O)cc2s1
InChIKey: BTVMWQKKHNDOGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.32, ALogP 3.21, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)O[C@@H]3CCCN(C)C3)c3ccccc3)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: OPPIYDDWZLYOPO-LLNIBVGPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 799.32, ALogP 4.79, HBA 11, HBD 6, PSA 182.68, QED 0.06
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCCS(=O)(=O)c1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: GJRLXVGDRRVCIB-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.46, ALogP 2.72, HBA 6, HBD 0, PSA 74.94, QED 0.6
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: IVJYAAPLKJZDML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 530.46, ALogP 4.24, HBA 7, HBD 1, PSA 71.86, QED 0.49
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCCC4)cc3OC)c12
InChIKey: JHUTWAAGYSPTFZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 409.54, ALogP 3.27, HBA 8, HBD 2, PSA 94.12, QED 0.52
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(F)cc1
InChIKey: PGAJFQVRIRSAHS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 5.13, HBA 3, HBD 2, PSA 46.28, QED 0.49
Compound (SMILES): COC(=O)c1c[nH]c2cc(NC(=O)c3ccc4c(c3)OCCCO4)ccc12
InChIKey: ZGQFJEQKSDZEGB-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.37, ALogP 3.37, HBA 5, HBD 2, PSA 89.65, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc3c(Nc4ccc(F)c(Cl)c4)ncnc32)cc1
InChIKey: QRUSZVPTAHHJJO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in baculovirus infected Sf9 cells using RHKK(Ac)AMC as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 188.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 412.81, ALogP 3.53, HBA 7, HBD 3, PSA 104.96, QED 0.34
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ZPMSZLAKCQZZNK-BIJRFUASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 706.8, ALogP -1.76, HBA 9, HBD 8, PSA 255.15, QED 0.15
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3noc(CC4CCCN(Cc5cccc(F)c5C)C4)n3)cc2)cc1
InChIKey: CKTNIZYCEQGHRF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escherichia coli BL21 (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 528.63, ALogP 5.83, HBA 6, HBD 1, PSA 80.49, QED 0.29
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCCCC1
InChIKey: DITKYYZRIWWAQK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 422.49, ALogP 5.44, HBA 5, HBD 0, PSA 63.64, QED 0.39
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN1CCS(=O)(=O)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: XSXCJDIOBXMDKV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 600.68, ALogP 1.95, HBA 13, HBD 2, PSA 171.35, QED 0.32
Compound (SMILES): CC(C)c1cnn2c(NCc3cccc(N)c3)nc(OC3CCN(C)CC3)nc12
InChIKey: DNSNIVPZDDXYEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 3736.5 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.51, ALogP 2.92, HBA 8, HBD 2, PSA 93.6, QED 0.62
Compound (SMILES): O=C1Nc2cccc(OC3CCN(C(=O)c4cccs4)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: JNKDEHUPDHGMQZ-AQTBWJFISA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 470.55, ALogP 4.8, HBA 5, HBD 2, PSA 87.32, QED 0.42
Compound (SMILES): NCC(=O)NCCCCCCCCn1nnc(-c2ccccc2)n1
InChIKey: VBNSXSQLBAVPFZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.44, ALogP 1.76, HBA 6, HBD 2, PSA 98.72, QED 0.61
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@H]2C)cc1F
InChIKey: OEDMLWFNVQUWIQ-YXOIUOLKSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 480.99, ALogP 3.89, HBA 5, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3n[nH]c4ccccc34)nn2)nc(N)n1
InChIKey: PRNWKHVKVUHBPO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 129.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.44, ALogP 3.09, HBA 8, HBD 2, PSA 134.98, QED 0.47
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: BGRFEHKVYWXQTH-ZUURFULPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 656.65, ALogP 4.93, HBA 7, HBD 3, PSA 148.1, QED 0.32
Compound (SMILES): CC(C)c1cc(-c2cc(C(=O)O)cn3cc(C(=O)N4CCN(S(=O)(=O)c5ccccc5)CC[C@H]4C(=O)NCCN4CCOCC4)nc23)ccc1C=O
InChIKey: VLFFMAJXRCZCDP-XIFFEERXSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Antagonist activity at human recombinant His-tagged wild type IL-1 beta assessed as inhibition of IL-1 beta/Alexa 647 labeled human IL-1R1 (1 to 332) interaction preincubated with IL-1 beta for 1 hr followed by IL-1R1 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 730.84, ALogP 2.99, HBA 10, HBD 2, PSA 170.93, QED 0.22
Compound (SMILES): NCC(=O)NCCCCCCn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: PVGVIWBIGZJYMQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 336.83, ALogP 1.63, HBA 6, HBD 2, PSA 98.72, QED 0.68
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC(C(C)C)CC3=O)c2)C2(C)CN(C)C2)cc1
InChIKey: QFRVHDRPTZLYKP-YQAGWJQESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 435.61, ALogP 4.4, HBA 4, HBD 1, PSA 56.67, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1cccc(Cl)c1
InChIKey: OABYACGENXYGQN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.73, ALogP 2.14, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccn(C)c1=O
InChIKey: FKSPJVYMCMFMJB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 423.47, ALogP 2.29, HBA 8, HBD 1, PSA 99.75, QED 0.68
Compound (SMILES): C#CCN(C)C(=O)c1cncc(-c2cnc3[nH]cc(-c4cc(C=O)c(C#C)cc4OC)c3c2)c1
InChIKey: RBNIMBYYMAPEKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type N-terminal His tagged ABL kinase (unknown origin) using fluorescence-labelled substrate by off-chip mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 448.48, ALogP 3.8, HBA 5, HBD 1, PSA 88.18, QED 0.36
Compound (SMILES): C[C@@H]1COCCN1c1cc(I)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: GEKRHDKCMCGQAM-SECBINFHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.22, ALogP 1.97, HBA 6, HBD 1, PSA 71.86, QED 0.65
Compound (SMILES): O=C(NO)[C@H](Cc1ccc(Oc2ccccc2)cc1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccn3)s2)nn1
InChIKey: XAZJLAPNVJOSFR-DEOSSOPVSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 576.66, ALogP 3.96, HBA 10, HBD 3, PSA 148.33, QED 0.16
Compound (SMILES): Fc1ccc(Nc2nc(-c3cnc4ccccn34)cs2)cc1
InChIKey: UWKMNAKAGUZCMU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 115.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 310.36, ALogP 4.34, HBA 5, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): N[C@@H]1CCN(c2nc3c(C(F)F)c(Br)c(Br)cc3n2C2CCOCC2)C1
InChIKey: SWANEGKPPCJDTE-SECBINFHSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.18, ALogP 4.39, HBA 5, HBD 1, PSA 56.31, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc4c(-c5ccc(C#N)cc5)cn(C)c4c3)ccc2C)cn1
InChIKey: HVCWXBQWTLIFFF-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 523.6, ALogP 6.03, HBA 5, HBD 2, PSA 99.81, QED 0.28
Compound (SMILES): OCC[n+]1cc2ccccc2c2cc(F)ccc21.[Br-]
InChIKey: HYBBMLSBRMLHEG-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 242.27, ALogP 2.41, HBA 1, HBD 1, PSA 24.11, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\CNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LNIRCTXHOVOSQG-CJMRSYTISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 789.96, ALogP 1.84, HBA 10, HBD 8, PSA 246.59, QED 0.05
Compound (SMILES): O=c1c2c3c(sc2ncn1-c1ccc(F)cc1)CNCC3
InChIKey: VDKOWHMNNJCKFI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 301.35, ALogP 2.23, HBA 5, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3cccc(Cl)c3)c2)n1
InChIKey: SZYLLHWIPFLHRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 459.36, ALogP 4.92, HBA 7, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1cnc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cn12
InChIKey: XAYKXFKXJMJJHN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.45, ALogP 3.75, HBA 6, HBD 0, PSA 72.87, QED 0.52
Compound (SMILES): c1ccc([C@H]2CC[C@@H](N3CCN(Cc4ccncc4)CC3)CC2)cc1
InChIKey: PUQXWUWIQUIUSP-SZPZYZBQSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.5, ALogP 3.93, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CCNC3)c(n1)N2
InChIKey: VRGJIZUIODIMGX-OYADATRGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 391.44, ALogP 1.54, HBA 8, HBD 4, PSA 123.99, QED 0.57
Compound (SMILES): C=CCNC(=O)CCO[C@@]12OC[C@]3(C=CCC(C)(C)[C@H]3[C@@H]1O)[C@@H]1CC[C@H]3C(=C)C(=O)[C@]12[C@@H]3O
InChIKey: ZNYXYHPCOOWBNU-NRKFCHRDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 457.57, ALogP 1.9, HBA 6, HBD 3, PSA 105.09, QED 0.42
Compound (SMILES): O=c1ccc2c(N3CCN(CCP(=O)(O)O)CC3)ncnc2[nH]1
InChIKey: BIMFGVORGPCDDJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 8.46 nM (pChEMBL 8.069999694824219)
Descriptors: MW 339.29, ALogP -0.38, HBA 6, HBD 3, PSA 122.65, QED 0.64
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)O[C@@H]3CCCN(C)C3)c3ccccc3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: BZZXNLIQFMRDFS-ISNMHEGYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 764.88, ALogP 4.14, HBA 11, HBD 6, PSA 182.68, QED 0.06
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N1c1cncc(F)c1
InChIKey: OUMDZENDLIPDPX-ZDUSSCGKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 Main protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 285.28, ALogP 1.89, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCOCC3)cn(CC(=O)NCCc3ccc(Cl)cc3)c2n1
InChIKey: GJEVAONRXDRSIB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.97, ALogP 2.63, HBA 6, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: YIQVWMFFJUXIPC-WXEDCJPGSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 617.12, ALogP 1.19, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1C
InChIKey: HXDQVNPJVZMKTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 235.33, ALogP 2.48, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CC(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: HBEPKRLLPPJNHO-NJYVYQBISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 452.51, ALogP -0.04, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): Cc1cccc(-c2oc(C)nc2C(=O)Nc2cnn(Cc3nc(C(C)(F)F)co3)n2)c1
InChIKey: PBTWPEDVIMHJEO-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 428.4, ALogP 3.95, HBA 8, HBD 1, PSA 111.87, QED 0.49
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)[C@H]2C)cc1F
InChIKey: OEDMLWFNVQUWIQ-PDFXCBCESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 480.99, ALogP 3.89, HBA 5, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccccc1Cl
InChIKey: SIYOCFYIHSSQCQ-MVJHLKBCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 64.21 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.96, ALogP 6.64, HBA 8, HBD 0, PSA 91.08, QED 0.28