lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cc(-c2cccc(-c3noc(=O)[nH]3)c2)c2c(N)ncnc21)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIKey: LHRJSELQNIMKFQ-HEVIKAOCSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Inhibition of human adenylate cyclase 2 expressed in ACdelta 3/6 knockout HEK293 cells assessed as cyclic AMP accumulation incubated for 30 min followed by FSK stimulation by HTR-FRET assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 810.85, ALogP 5.5, HBA 13, HBD 4, PSA 218.58, QED 0.05
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCC(NC(=O)c3nc(-n4cncn4)c4ccccc4n3)CC2)cc1
InChIKey: KSJLMFWBUAALRS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.51, ALogP 2.45, HBA 8, HBD 1, PSA 122.97, QED 0.45
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1
InChIKey: KDJWESNUVQMZGH-DEOSSOPVSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 526.64, ALogP 3.09, HBA 6, HBD 2, PSA 111.87, QED 0.51
Compound (SMILES): Cn1ncc2c(NCC(C)(C)C)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: BJGTWZRJCQCKJL-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 154.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 353.47, ALogP 2.93, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: APKCUSSEBJZUEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.38, ALogP 5.04, HBA 8, HBD 2, PSA 129.32, QED 0.35
Compound (SMILES): Oc1ccc(-c2ccc(O)c(O)c2)cc1
InChIKey: CNIACUISPHFTGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 202.21, ALogP 2.47, HBA 3, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)C(=O)O)cc1
InChIKey: BILKMPYRFSDHIS-DSPLJNTKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 629, ALogP 2.1, HBA 11, HBD 4, PSA 203.22, QED 0.15
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-DVTVXSLWSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc3cnccc3c2)cc(OC)c1OC
InChIKey: FEPPBYMPTFKPJO-FNORWQNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 784.7 nM (pChEMBL 6.110000133514404)
Descriptors: MW 349.39, ALogP 4.16, HBA 5, HBD 0, PSA 57.65, QED 0.49
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: UVQAMZJDWXIIBF-XRHOXCPTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK-0677 from human GHSR1a expressed in HEK293 cell membrane by filter binding assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 2747.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: HNOMNRPFYKBKSE-ZPJHLRTLSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 3436.96
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCOC2)s1
InChIKey: LUZZSGMEFHIDKE-LLVKDONJSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 492.36, ALogP 3.49, HBA 9, HBD 1, PSA 108.35, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(N)n(C)c2SSc2c(-c3ccc(OC)cc3)nc(N)n2C)cc1.Cl.Cl
InChIKey: WDRAWBMTIPBVCV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.61, ALogP 4.47, HBA 10, HBD 2, PSA 106.14, QED 0.38
Compound (SMILES): CC#CC(=O)N1CCC2(CC1)CN(C1=C(Cl)C(=O)c3ncccc3C1=O)C2
InChIKey: WDSMMWFAUCZTEC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 383.84, ALogP 1.86, HBA 5, HBD 0, PSA 70.58, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(C)c3c2CCC3)ccc1CC(=O)O
InChIKey: SUCQUJDMMPJBQZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)NC3CCC3)CC2)n1
InChIKey: DCZBXVRNZQFZNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 633.75, ALogP 2.8, HBA 12, HBD 1, PSA 113.77, QED 0.37
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H]([C@@H](C)O)CC2)s1
InChIKey: BZYBONQINWLNML-RBSFLKMASA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 504.01, ALogP 4.54, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(Br)cc3cccnc23)cn1
InChIKey: NBFXJCBXDMGTPK-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 human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 485.43, ALogP 4.96, HBA 6, HBD 2, PSA 83.04, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cccc(C(=O)N6CCOCC6)c5)c4C)nc23)C1
InChIKey: KRRAGOABOIDARO-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 656.61, ALogP 4.1, HBA 8, HBD 2, PSA 125.45, QED 0.31
Compound (SMILES): CCn1cc(O)c(=O)c(C(=O)O)c1
InChIKey: ODQWXXJQMQKOAF-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 183.16, ALogP 0.27, HBA 4, HBD 2, PSA 79.53, QED 0.69
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(C(=O)CCc1ccc(C(=O)NO)cc1)CC3
InChIKey: IQQCNXIMCSZZCY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 394.43, ALogP 3.08, HBA 5, HBD 2, PSA 92.01, QED 0.51
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2ncc3c(C)cc(C)n3c2=O)cc1
InChIKey: VLOQTLGXLCHMFH-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 354.41, ALogP 2, HBA 6, HBD 1, PSA 77.63, QED 0.76
Compound (SMILES): C[C@](O)(Cn1c2ccccc2c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: WPIAWHXMDYEOKF-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 421.86, ALogP 4.85, HBA 4, HBD 2, PSA 78.05, QED 0.49
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)cc(CC3CCCCC3)n2)CC1
InChIKey: KIKHIGARNMCPTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 350.51, ALogP 4.02, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): Cc1cc2ncnc(NC(C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)c2s1
InChIKey: XATDOVLAKNAJIU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cn1ccnn1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: GBJMNIDZURQLKF-ADYBXSNGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 808.24, ALogP 0.16, HBA 11, HBD 6, PSA 264.88, QED 0.13
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)N5CCNCC5)cc4)nn23)cc1OC.Cl
InChIKey: XWMQLIMYQWDKPV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 486.53, ALogP 2.71, HBA 8, HBD 2, PSA 110.09, QED 0.43
Compound (SMILES): Nc1c(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NHXJYIFPYTZJPY-AWQFTUOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.42, ALogP 0.77, HBA 9, HBD 3, PSA 188.6, QED 0.29
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCn2cc(CCN3CCN(S(=O)(=O)c4ccc(NC(=O)NCc5cccnc5)cc4)CC3)nn2)C(C)(C)C)cc1
InChIKey: HHLYGKNZIUCQMF-YPVOJFEDSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1087.34
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-c3cnn(C)c3)cc1)=C2c1ccc(O)cc1
InChIKey: RKNFSUBBTUQGQK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 513.62, ALogP 4.71, HBA 6, HBD 1, PSA 84.66, QED 0.4
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)NC(C)c3ccccc3)cn4C)ccn2n1
InChIKey: XYAYQAFPZOGMAA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.57, ALogP 4.97, HBA 6, HBD 2, PSA 93.32, QED 0.36
Compound (SMILES): CC(C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N1CC(C(C)(C)O)C1
InChIKey: OTBZFLSTHDGZLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 540.65, ALogP 2.48, HBA 11, HBD 3, PSA 155.23, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: KHPOOYMXCIFSCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 587.61, ALogP -0.39, HBA 10, HBD 4, PSA 203.3, QED 0.18
Compound (SMILES): Cc1nc(N[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)ccc1-c1nc(C(F)(F)F)n(C)n1
InChIKey: FOWFRNKFAURWIW-INIZCTEOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.45, ALogP 3.6, HBA 6, HBD 1, PSA 75.94, QED 0.59
Compound (SMILES): Nc1ccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: IHROFUGFALSTDN-LEWJYISDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 428.54, ALogP 3.81, HBA 6, HBD 4, PSA 100.76, QED 0.37
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](OC)CC2)s1
InChIKey: MMLWMSFRIBVJQT-HDJSIYSDSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 489.99, ALogP 4.55, HBA 9, HBD 1, PSA 108.35, QED 0.48
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: CQWHHDBVZNRZBG-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 457.49, ALogP 3.39, HBA 9, HBD 4, PSA 138.09, QED 0.33
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](CC[C@@]3(C)O[C@@H]23)C1(F)F
InChIKey: LIYMMGVHUXPXCV-FIPALRBNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) incubated for 30 mins
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.33, ALogP 3.09, HBA 3, HBD 0, PSA 38.83, QED 0.39
Compound (SMILES): CNc1cc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)NCCCCCCNC(=O)COc1c(Br)cc(/C=C2\C(=O)Nc3ccc(I)cc32)cc1Br
InChIKey: AHFQVBZDHMAXCJ-KQJZZRHUSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1348.46
Compound (SMILES): Nc1ccc(-c2nc([C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)c(F)[nH]2)c(F)n1
InChIKey: FAHDOERJJYRORV-WIEQDCTASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 519.9, ALogP 3.5, HBA 9, HBD 2, PSA 133.19, QED 0.35
Compound (SMILES): Cc1cc(N(C)CCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)n1
InChIKey: MDPJATLSGOIBLN-GJIZVKDCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Binding affinity to TG2 (unknown origin) assessed as dissociation constant at 30 degree C by isothermal titration calorimetry
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 876.1, ALogP 5.79, HBA 12, HBD 5, PSA 191.01, QED 0.07
Compound (SMILES): CO[C@@]1(c2cc(O[C@@H](C)CCO)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: IVKUQMHEUSBQNA-OWJWWREXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 454.53, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.54
Compound (SMILES): Fc1cccc(-c2ccc3nc(C(F)(F)F)cc(-c4cccc(F)c4)c3c2)c1
InChIKey: YFMYSZAPDFEXSR-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.33, ALogP 6.87, HBA 1, HBD 0, PSA 12.89, QED 0.34
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cccc(OC)n2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: VMBIYFZMJDNOCI-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 462.47, ALogP 1.93, HBA 12, HBD 3, PSA 153.89, QED 0.35
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5ccco5)cc4)c3c2)cc1
InChIKey: VUTWCNKMAVFRGI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.56, ALogP 5.64, HBA 5, HBD 2, PSA 75.33, QED 0.33
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)C3CC3)nc21
InChIKey: CGTMVRHSCRQYFV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 391.4, ALogP 3.27, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIKey: RJIMEPJVFAMBOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.5, ALogP 4.05, HBA 4, HBD 2, PSA 81.33, QED 0.46
Compound (SMILES): CC(C)(N)COc1cc(C#N)c2c(c1)CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: XZLCLAKXNCMYKU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.59, ALogP 2.12, HBA 9, HBD 3, PSA 151.83, QED 0.42
Compound (SMILES): c1ccc(CC2CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: KOYQYIAABUPJFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor (unknown origin) assessed as inhibition constant by scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 309.45, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): [2H]C([2H])(c1ccccc1C(F)(F)F)n1c(C)nc2c(C)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c1=O
InChIKey: XPAFCMZUYAKWSK-KBMKNGFXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 537.33, ALogP 5.74, HBA 6, HBD 2, PSA 97.11, QED 0.32
Compound (SMILES): O=C(Nc1c(C2CC2)ccc2c1CCC2)NS(=O)(=O)c1cc2c(o1)C1CCN(CC1)C2
InChIKey: ACOSYYMQJZFIDO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human Whole blood cell assessed as reduction in IL-1beta production incubated for overnight in presence of ATP by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 441.55, ALogP 3.85, HBA 5, HBD 2, PSA 91.65, QED 0.75
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCOCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: LHAIGAPBDMDGHM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 601.59, ALogP 3.39, HBA 9, HBD 3, PSA 155.39, QED 0.21
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1
InChIKey: CHHCJIFNFDUDJI-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.8, ALogP 3.87, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): O=C1C=CC(=O)C(/C=C/C(=O)Nc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)=C1
InChIKey: QSQJXJDEIVDXEH-WTDSWWLTSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wildtype alpha-synuclein (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3) cells assessed as decrease in relative fluorescence intensity incubated for 72 hrs by ThT dye based fluorescence spectrophotometric analysis relative to control
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.36, ALogP 3.35, HBA 4, HBD 2, PSA 92.34, QED 0.59
Compound (SMILES): CSc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: DQYKOSXGXPTBMD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 290.36, ALogP 4.4, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): CC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CO)C(=O)O
InChIKey: DRYORFILCLWGDB-VBKCUJSPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1479.87
Compound (SMILES): CCNc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: JDKLPFRJRGBFAB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 311.39, ALogP 1.91, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3cc(Br)c(Br)cc32)N1
InChIKey: HAGXWJUKAROLCR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 495.17, ALogP 5.39, HBA 6, HBD 1, PSA 69.29, QED 0.49
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2C[C@@H]3CC[C@H]2O3)s1
InChIKey: TZCSQZGSYPUXNO-GDLCADMTSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 491.93, ALogP 4.06, HBA 9, HBD 1, PSA 108.35, QED 0.51
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccn3ncnc23)s1
InChIKey: ZAUUFOVHANOPLJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.39, ALogP 2.21, HBA 9, HBD 1, PSA 107.19, QED 0.59
Compound (SMILES): COc1ccccc1-c1cc2cc(CN[C@@H](C)C(N)=O)ccc2o1
InChIKey: CSKPCLOLVGVMCK-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 6211 nM (pChEMBL 5.210000038146973)
Descriptors: MW 324.38, ALogP 3.07, HBA 4, HBD 2, PSA 77.49, QED 0.73
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc2c1N(C)C([2H])([2H])c1cn(C)nc1-2
InChIKey: DPZUPMJWWNZNAM-JQKGTWBISA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 430.51, ALogP 4.12, HBA 7, HBD 2, PSA 92.15, QED 0.57
Compound (SMILES): CC(C(=O)N1CCOCC1)N1C(=O)S/C(=C\c2cccc(O)c2O)C1=O
InChIKey: SKJITVGQMCOZBC-LCYFTJDESA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to CM4 sensorchip immobilized glycosylated C-terminal His tagged human BAG3 transfected in HEK293T cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.41, ALogP 1.38, HBA 7, HBD 2, PSA 107.38, QED 0.6
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: ONILCCVAIPYGNI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 282.31, ALogP 4.07, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): NC(=S)N/N=C(\CCn1ccnc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZGNPCMACNPWDDO-LDADJPATSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-FR-AMC as substrate preincubated for 20 mins followed by substrate addition and measured for 45 mins by fluorescence analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 342.26, ALogP 2.82, HBA 4, HBD 2, PSA 68.23, QED 0.5
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(-c4cnn(C)c4)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: GHJRTYLEEZPFLY-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 489.57, ALogP 2.82, HBA 9, HBD 2, PSA 134.58, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIKey: GTRKRPRKBSGENS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated with enzyme for 15 mins followed by substrate addition in presence of NAD+ and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.43, ALogP 4.82, HBA 3, HBD 0, PSA 21.06, QED 0.54
Compound (SMILES): Oc1c(Cc2cn(Cc3ccccc3)c3ccccc23)c2ccccc2n1-c1c(Cl)cccc1Cl
InChIKey: VFLYXYXENKIRNQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.43, ALogP 8.24, HBA 3, HBD 1, PSA 30.09, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)-c1c(Cc3cccc(Br)c3)c3ccc(OC)c(OC)c3c[n+]1CC2.[Br-]
InChIKey: IDKOBAYOSZAAJQ-UHFFFAOYSA-M
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells incubated for 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 14860 nM (pChEMBL 4.829999923706055)
Descriptors: MW 521.43, ALogP 5.74, HBA 4, HBD 0, PSA 40.8, QED 0.3
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)NC2CCN(C)CC2)n1
InChIKey: RXKRZELPWRZOAD-JOCHJYFZSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 602.7, ALogP 4.53, HBA 7, HBD 1, PSA 90.9, QED 0.48
Compound (SMILES): CC(C)(C)n1ccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)n4)c3c2=O)n1
InChIKey: NQRUYWAWBOJVSJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.35, ALogP 4.06, HBA 8, HBD 2, PSA 114.93, QED 0.42
Compound (SMILES): CC(=O)N(CC#Cc1ccc(F)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OWTRNTBAQNSZNA-DOVSJBTNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 499.93, ALogP 1.51, HBA 7, HBD 3, PSA 134.57, QED 0.36
Compound (SMILES): COC(=O)C1=C(CN2CCN3C(=O)N(CC(C)(C)C(=O)O)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: KFVGFIUNUMPKGE-KKSFZXQISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in CHO cells by whole-cell voltage-clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 605.09, ALogP 2.99, HBA 9, HBD 2, PSA 127.67, QED 0.44
Compound (SMILES): CNCCN(C)Cc1sc(-c2ccc(OC)cc2)nc1-c1ccc(OC)cc1.Cl
InChIKey: ZNMUKZFEAOHJLA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]SAM from PRMT1 (unknown origin) preincubated for 15 mins followed by [3H]SAM addition measured after 60 mins by radiometric/luminescence based assay
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 397.54, ALogP 4.15, HBA 6, HBD 1, PSA 46.62, QED 0.59
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(Cn2cc(C(=O)N3CCOCC3)n3cccc3c2=O)C2(CCCC2)C1
InChIKey: DKYPDICZPRAKKW-QNLPTKCRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 566.74, ALogP 3.7, HBA 7, HBD 1, PSA 96.49, QED 0.58
Compound (SMILES): COc1cccc(CCc2scnc2C(=O)O)c1
InChIKey: GWZCWOCZUUQBLU-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 263.32, ALogP 2.64, HBA 4, HBD 1, PSA 59.42, QED 0.9
Compound (SMILES): O=c1[nH]cnc2c(Cl)cc(N3CCCC3)cc12
InChIKey: PDKBRFVCMYBVHG-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 249.7, ALogP 2.18, HBA 3, HBD 1, PSA 48.99, QED 0.84
Compound (SMILES): Nc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc2c(c1)CCO2
InChIKey: YDRIWANEBBWTMK-UHFFFAOYSA-N
Target: Lysophospholipase-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWZ2
Assay: Activation of 6XHis-FP-rhodamine-tagged full-length human LYPLAL1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 mins followed by FP-rhodamine probe addition for 30 mins
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.92, ALogP 2.98, HBA 8, HBD 1, PSA 100.1, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)CN(Cc2ccccc2)Cc2ccco2)c1
InChIKey: WCAUBKYFTKHIKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 334.42, ALogP 4.23, HBA 3, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: QMOSOCDINGBZRO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 414.43, ALogP 3.65, HBA 4, HBD 1, PSA 87.15, QED 0.73
Compound (SMILES): Cc1nc2nc(C)c(CCNC(=O)c3cnc(-c4ccc([C@H]5COCCN5C)cc4)cn3)c(C)n2n1
InChIKey: DAUHHTOYKNQLRC-XMMPIXPASA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 486.58, ALogP 2.48, HBA 9, HBD 1, PSA 110.43, QED 0.44
Compound (SMILES): O=C(NCc1cn2cc(CN3CC4CC3CO4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: TZLMUVMYEOUPRL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.47, ALogP 1.25, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): O[C@@H]1c2cnccc2N[C@H](c2ccccc2Cl)[C@H]1n1nnc2ccccc21
InChIKey: DQFNVIXRSAVODA-VAMGGRTRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 377.83, ALogP 3.92, HBA 6, HBD 2, PSA 75.86, QED 0.55
Compound (SMILES): Cn1cc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2n1
InChIKey: XQDXPWKTWIPXKE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 343.47, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): Cc1ccn(-c2nc(Nc3ccc(F)cc3)c3ccn(C)c3n2)n1
InChIKey: INDQWCZNKQMMFM-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Activation of SK3 (unknown origin) expressed in HEK293 cells coexpressing CaM/GFP in presence of Ca2+ by electrophysiological method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.35, ALogP 3.35, HBA 6, HBD 1, PSA 60.56, QED 0.63
Compound (SMILES): Cn1cc(-c2cnc3nc2N[C@H](CO)c2ccccc2OCCCCc2cc(ccc2C#N)N3)cn1
InChIKey: AOJDKUXYLYKLKG-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 481.56, ALogP 4.35, HBA 9, HBD 3, PSA 120.91, QED 0.39
Compound (SMILES): C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3/C(=C(/O)CC/C=C/C)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O
InChIKey: GIJWJFWVAZHKAW-RVPKNCRTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant PPAR gamma LBD (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 17550 nM (pChEMBL 4.760000228881836)
Descriptors: MW 498.57, ALogP 3.48, HBA 8, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc([C@H](O)C(F)(F)F)n1
InChIKey: UZYWWOWQGPMEIC-FQEVSTJZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 493.44, ALogP 2.15, HBA 8, HBD 2, PSA 118.81, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: BRAZSCGXXCFTNW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using ALLOP as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 412.88, ALogP 3.67, HBA 6, HBD 4, PSA 120.42, QED 0.49
Compound (SMILES): COc1ccc(-c2ccccc2)c(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HEPZPDOHSGVKLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2cccc(OC3CCC3)c2)N1CC1CC1
InChIKey: MASXZOWVPSFSOY-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 456.5, ALogP 4.4, HBA 5, HBD 2, PSA 104.22, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3ccc(F)cc32)cc1
InChIKey: WRSZUFDFPAVOIV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.29, ALogP 1, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): COC(=O)CNC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: HJIQIMPEVSVFGT-PMACEKPBSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 540.96, ALogP 2.8, HBA 8, HBD 5, PSA 156.63, QED 0.24
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CO[C@@H](C)C2)s1
InChIKey: NJXCJEQFWHPMHW-NWDGAFQWSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 461.93, ALogP 3.77, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(Br)c(Cl)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: LPDPCWLFIWNLLO-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.65, ALogP 3.51, HBA 6, HBD 2, PSA 120.9, QED 0.63
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cn1
InChIKey: HQORTLJIAOSDRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 497.95, ALogP 4.48, HBA 10, HBD 1, PSA 122.45, QED 0.37