lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CC4CCCCC4C3)nc2OC(C)C)c1
InChIKey: UIPFEEWAAPNKAS-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 437.58, ALogP 4.74, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSCc1ccc(COCc2ccc(CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(N)=O)cc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)O
InChIKey: TZYYMEMMCWDIFP-MHUQMUPPSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Binding affinity to HRas (unknown origin) assessed as dissociation constant
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 4303.16
Compound (SMILES): O=C(/C=C/C=C/c1ccc(F)cc1)c1cccs1
InChIKey: KXMQTBIMJATNGG-GRSRPBPQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 12980 nM (pChEMBL 4.889999866485596)
Descriptors: MW 258.32, ALogP 4.34, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): O=C(Nc1cccc(C(=O)c2ccccc2)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: PJXUFMBQODYJLX-RSMFLLDRSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 563.63, ALogP 3.03, HBA 6, HBD 4, PSA 158.74, QED 0.19
Compound (SMILES): Cc1c(COc2nc(OCc3cccc(C#N)c3)c(CNC(C)(C)CCC(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: HOSMVWVMIHBETH-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) by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 584.12, ALogP 7.47, HBA 6, HBD 2, PSA 104.47, QED 0.17
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(N)cn2)nnn1C)c1cc(F)cnc1F.Cl
InChIKey: IVHBQXSQPUHUBA-DDWIOCJRSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 7915 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.34, ALogP 2.44, HBA 8, HBD 2, PSA 120.84, QED 0.67
Compound (SMILES): C=CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCOCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: GUNVTKUTIKJDSF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.56, ALogP 2.39, HBA 8, HBD 2, PSA 122.37, QED 0.49
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: NLJZRFBMZSIDNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.47, ALogP 5.29, HBA 6, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): COCc1nc(-c2cnn(C)c2)c(-c2ccc(C#N)cc2)n1CCc1cnn(C)c1
InChIKey: CMNDGONCJXQNMK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to BAZ2A bromodomain (unknown origin) assessed as dissociation constant by BROMOscan technology
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.47, ALogP 2.94, HBA 8, HBD 0, PSA 86.48, QED 0.48
Compound (SMILES): CC1(CCC(=O)Nc2ccc3c(c2)NC(=S)C3)N=N1
InChIKey: GRQDKYASAILNAN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.35, ALogP 2.88, HBA 4, HBD 2, PSA 65.85, QED 0.83
Compound (SMILES): Cc1cc(C2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)F)n(C)c(=O)c4n3)CCO2)ccn1
InChIKey: IRMZYBWKLJLAJZ-UHFFFAOYSA-N
Target: Triggering receptor expressed on myeloid cells 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZC2
Assay: Agonist activity at human TREM2 expressed in HEK cells co-expressing human DAP12 assessed as increase in Syk phosphorylation incubated for 30 mins by AlphaLISA assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.91, ALogP 4.4, HBA 8, HBD 0, PSA 86.03, QED 0.4
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccnnc1
InChIKey: CCUZHWUGKNMJAP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 408.31, ALogP 4.08, HBA 6, HBD 1, PSA 86.23, QED 0.64
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CCO)c2)cc(-c2cnn(C(F)F)c2)c1
InChIKey: GBDINYMFZAJQLC-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 552.63, ALogP 4.54, HBA 8, HBD 2, PSA 97.44, QED 0.27
Compound (SMILES): O=C(NO)C(CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: OVBNRNWAAOTGNL-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 365.43, ALogP 2.58, HBA 3, HBD 4, PSA 94.22, QED 0.28
Compound (SMILES): O=C(Nc1nccs1)c1cc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: QRKGHLGPSLBFOM-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 347.42, ALogP 3.17, HBA 7, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CC3)n2)nc1N1C[C@@H](C)CC1(C)C
InChIKey: VXXMGOMAZNZMIQ-INIZCTEOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in NIH3T3 cells
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 595.65, ALogP 3.77, HBA 10, HBD 1, PSA 124.24, QED 0.42
Compound (SMILES): CC1(CNC(=O)Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)COC1
InChIKey: KBCZJGVKMQEUIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.37, ALogP 4.81, HBA 4, HBD 3, PSA 88.27, QED 0.48
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccccc2F)C1
InChIKey: FXPFXZKIMKDOPZ-GINXKRCJSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 681.67, ALogP 5, HBA 6, HBD 3, PSA 136.48, QED 0.3
Compound (SMILES): O=[N+]([O-])c1cnc(N(Cc2cc3ccccc3s2)C2CCS(=O)(=O)C2)nc1Cl
InChIKey: ZQRBOPVPVFNPLC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 438.92, ALogP 3.45, HBA 8, HBD 0, PSA 106.3, QED 0.34
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CN1C(=O)N(Cc2ccc(N)c(Cl)c2)C/C1=N\NC(C)=O
InChIKey: MLVUMYONUBIJOJ-HUXMSJMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 529.07, ALogP 3.7, HBA 6, HBD 2, PSA 111.34, QED 0.32
Compound (SMILES): O=C(Nc1cnn(-c2ccccc2)c1)Nc1cccc2ccccc12
InChIKey: JDBONLMNMKAWEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 34680 nM (pChEMBL 4.460000038146973)
Descriptors: MW 328.38, ALogP 4.67, HBA 3, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1Cl)c1ccccc1F
InChIKey: YWNWYGNNLDKMSW-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 296.75, ALogP 3.95, HBA 3, HBD 1, PSA 53.81, QED 0.93
Compound (SMILES): COc1ccc(N(Cc2ccc(C#N)cc2)C(=S)NCCCn2cncc2C)cc1OC
InChIKey: UYYZZKDDAZDZDG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 449.58, ALogP 4.05, HBA 6, HBD 1, PSA 75.34, QED 0.39
Compound (SMILES): CCc1cc(Nc2ccc(OC)cc2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: RCCNBOZWUQVXMO-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 342.57 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.58, ALogP 5.11, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(OCc4ccccc4)cc3)cc2)c[nH]1
InChIKey: CJGPWBQSGKSDFX-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.49, ALogP 4.1, HBA 4, HBD 3, PSA 93.03, QED 0.41
Compound (SMILES): O=C1C[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIKey: ABDFAWYGKOYGDV-SJLPKXTDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 409.45, ALogP 3.29, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCNC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: SZMOSYXIWJGCCC-AWEZNQCLSA-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 = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 498.52, ALogP 4.01, HBA 9, HBD 3, PSA 132.09, QED 0.34
Compound (SMILES): Cc1cnn(CCN(CCc2ccc3nc[nH]c3c2)CC2CCC2)c1
InChIKey: OQCSWSGXMYEUCM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 337.47, ALogP 3.41, HBA 4, HBD 1, PSA 49.74, QED 0.69
Compound (SMILES): O=C(NCCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1
InChIKey: PTUJXNHLKIRYSS-UHFFFAOYSA-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 and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.61, ALogP 4.72, HBA 4, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: HUBUYJAZUFJDFC-COEBBHIZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 778.04, ALogP 2.03, HBA 7, HBD 8, PSA 194.38, QED 0.05
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(N5CCOCC5)nc34)sc2c1
InChIKey: VWDRFQGNSXOPQE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 426.93, ALogP 4.71, HBA 7, HBD 0, PSA 60.37, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
InChIKey: ZOOBJKVJHXVCFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 791.7 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.57, ALogP 2.48, HBA 7, HBD 4, PSA 179.27, QED 0.31
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(F)cccc2s1)C(=O)O
InChIKey: BPKYKWNFEFDIPS-MRVPVSSYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.3, ALogP 1.18, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(C)C[C@H]12
InChIKey: VIYMANJLDLFCDZ-LBAPPXMXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR stably expressed in HeLa cell membrane
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 275.31, ALogP 0.17, HBA 7, HBD 3, PSA 96.09, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6cccc(Cl)c6)cc5)[nH]c4c3)cc2)CC1
InChIKey: NBJJPRCDCSVMED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 7.68 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.05, ALogP 6.55, HBA 4, HBD 2, PSA 64.26, QED 0.27
Compound (SMILES): CCCCCN(CCCCC)C(C)C(=O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1
InChIKey: OYLJUWDAOVQPJD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 incubated for 1 hr by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.69, ALogP 8.68, HBA 2, HBD 0, PSA 20.31, QED 0.16
Compound (SMILES): Cc1cc(C#Cc2ccccc2F)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: CFHCFHQJLRNQRC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 479.94, ALogP 6.18, HBA 4, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CC[C@@]1(c2cccc(S(=O)(=O)C3CC3)c2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21
InChIKey: PLHJRUXANGMKHU-HSZRJFAPSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3alpha extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 493.55, ALogP 5.13, HBA 5, HBD 2, PSA 91.92, QED 0.62
Compound (SMILES): C[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(Cl)cn3)c(F)c(F)c2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: QHTXYVRVGIMCTI-GXFFZTMASA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 in human NCI-H1373 cells assessed as increase in STAT1 phosphorylation at Tyr701 incubated for 48 hrs by LANCE Ultra sandwich assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 559.85, ALogP 4.69, HBA 7, HBD 1, PSA 102.76, QED 0.33
Compound (SMILES): CCCCCCCc1cc(OC(=O)c2c(CCCCCCC)cc(O)cc2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(O)c1C(=O)O
InChIKey: NVNMRONAZSOLSD-HBWOOTDVSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P60174
Assay: Inhibition of TPI1 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 648.75, ALogP 4.22, HBA 11, HBD 7, PSA 203.44, QED 0.07
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)NC[C@@H](N)C(=O)O)sc12
InChIKey: AYTVMTDJXDFZHL-SECBINFHSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 296.32, ALogP 1.49, HBA 4, HBD 3, PSA 92.42, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)NC(=O)/C2=C/c1cc(Br)c(O)c(Br)c1
InChIKey: FPIVYNKASMMNAU-VZUCSPMQSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.08, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCCOC)C(=O)Cc2ccsc2)cc1
InChIKey: IIYHSETZVUJQSL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse JJ74.A1 cells assessed as reduction in LPS/ATP-induced IL-1 beta release pretreated with LPS for 4.5 hrs followed by compound addition for 30 mins prior to ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 577.15, ALogP 7.61, HBA 5, HBD 1, PSA 67.87, QED 0.17
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CC2)cn1
InChIKey: ZYLAPCHDEWGXGS-HSZRJFAPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 9.89 nM (pChEMBL 8.010000228881836)
Descriptors: MW 485.59, ALogP 2.58, HBA 6, HBD 2, PSA 90.7, QED 0.56
Compound (SMILES): N#Cc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3C(=O)O)C2=O)cc1Br
InChIKey: MOQYQKWWIVVKAI-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 18680 nM (pChEMBL 4.730000019073486)
Descriptors: MW 446.64, ALogP 3.45, HBA 5, HBD 2, PSA 110.5, QED 0.7
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)CC1CC#N
InChIKey: REKDSXSFJPCZHV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 609.64, ALogP 4.85, HBA 9, HBD 1, PSA 139.14, QED 0.31
Compound (SMILES): O=C(CCCCCCOc1ccc(-c2ccc3ccccc3n2)cc1)NO
InChIKey: VMJTUDLQDFANRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 extracted from human A549 nucleus incubated for 1 hr by fluorometric assay
Measurement: IC50 = 66.54 nM (pChEMBL 7.179999828338623)
Descriptors: MW 364.45, ALogP 4.74, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(C#N)cc6)cc5)[nH]c4c3)cc2)CC1
InChIKey: WHKHABRMQYJBSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 30.95 nM (pChEMBL 7.510000228881836)
Descriptors: MW 512.62, ALogP 5.77, HBA 5, HBD 2, PSA 88.05, QED 0.31
Compound (SMILES): N[C@H](CNC(=O)NC(=O)CCN1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: BBVDNTNVARVNPB-INIZCTEOSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 694.31, ALogP 2.81, HBA 7, HBD 4, PSA 126.15, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: AURFPTBUIVPRIB-OIJLAXDXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRas G12C mutant (unknown origin) assessed as dissociation constant by biolayer interferometry assay
Measurement: Kd = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1297.61
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)cc1
InChIKey: ZDZKDJRUPPMAHW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.49, ALogP 3.54, HBA 4, HBD 2, PSA 84.66, QED 0.64
Compound (SMILES): CN1C[C@@H](F)C[C@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
InChIKey: HCZCYNXXJISHBT-RYUDHWBXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 2455 nM (pChEMBL 5.610000133514404)
Descriptors: MW 410.38, ALogP 2.97, HBA 7, HBD 2, PSA 78.58, QED 0.65
Compound (SMILES): Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cn1
InChIKey: PYLNPSVBCTUVAA-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 2.82, HBA 4, HBD 2, PSA 88.32, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)NCc1cc(C(=O)O)c(C)o1)CO2
InChIKey: CXXUYPSEKZAUEW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 2.55, HBA 5, HBD 2, PSA 98, QED 0.82
Compound (SMILES): Cc1ccccc1C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: ZBJDRNQKVKGEDQ-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.43, ALogP 5.52, HBA 4, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIKey: MUNFBYOTGGMQOS-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal GDT-tagged/C-terminal 6-his tagged SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) using DABCYL-Lys-HCoV-SARS Replicase Polyprotein 1ab (3235-3246)-Glu-EDANS trifluoroacetate salt as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by fluorescence based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.59, ALogP 4.94, HBA 4, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2ccccn2)cc1)c1ccc(S(=O)(=O)n2cncn2)cc1
InChIKey: HNORPOYKHIBWOC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.44, ALogP 2.83, HBA 7, HBD 1, PSA 106.84, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C(=O)OCc1ncccn1)c1cccc2ccccc12
InChIKey: ODKJTKZGNZYMFA-LVWMNBHTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 551.6, ALogP 3.5, HBA 7, HBD 3, PSA 139.38, QED 0.16
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(Cl)cc1)N1CCCCCC/C=C/c2cncc(c2)C(=O)N2c3ccccc3C[C@@H]2CC1=O
InChIKey: GCSYOVFGSFLQPJ-GPQRCWSYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 585.15, ALogP 5.86, HBA 4, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): Cc1cn2c(-c3ccc(NC(=O)/C=C/CN(C)C)cc3)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIKey: DHCIGYZFMPCQCB-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 561.65, ALogP 5.02, HBA 8, HBD 2, PSA 127.74, QED 0.24
Compound (SMILES): O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIKey: WBTFNLMIAIIGMO-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 323.3, ALogP 3.78, HBA 5, HBD 0, PSA 78.67, QED 0.28
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@@H](CCc1ccc(F)cc1)c1ccncc1
InChIKey: ZMKLSBJOOQZSEE-ZWKOTPCHSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 393.41, ALogP 3.57, HBA 3, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): CCOc1cc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN[C@@H](C)C(=O)O
InChIKey: HVPQFFILKBCIPU-GLYQVZKVSA-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) by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 464.01, ALogP 6.55, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(C3CCC(F)(F)CC3)CC2)CC1
InChIKey: AIGJQPAVVWBIAZ-JKIUYZKVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 553.62, ALogP 6.71, HBA 6, HBD 3, PSA 73.31, QED 0.35
Compound (SMILES): O=C(NO)[C@@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)[C@H](O)COCc1ccccc1
InChIKey: OTWGHZCHZUAIPC-IHLOFXLRSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB by FRET assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 530.62, ALogP 2.89, HBA 7, HBD 3, PSA 100.49, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3nc(C4CC4)cs3)n2)cc1
InChIKey: KAECYLSSZNSARI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.48, ALogP 2.95, HBA 8, HBD 3, PSA 122.89, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Nc3ncnc4sc5c(c34)CCCC5)cc2)cc1OC
InChIKey: VUIKNAZOGKTWTG-NTUHNPAUSA-N
Target: Fas-activated serine/threonine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14296
Assay: Inhibition of full length human FASTK (355 to 444 residues) extracted from Escherichia coli BL21 (DE3) by Malachite Green dye based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.58, ALogP 6.23, HBA 7, HBD 1, PSA 73.34, QED 0.25
Compound (SMILES): CC(C)S(=O)(=O)N1CCc2ccc(C(=O)NCc3cc4nc(-c5cccc(N6C[C@@H](C)O[C@@H](C)C6)n5)ccc4cn3)cc21
InChIKey: AUXHJIBFRPDDEX-SZPZYZBQSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of N-terminal hexa-histidine-tagged truncated human SMARCA2 (470 to 1590 residues) extracted from Sf9 insect cells using poly(dA-dT) linear dsDNA as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 180 mins by ADP-Glo assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 600.75, ALogP 4.34, HBA 8, HBD 1, PSA 117.62, QED 0.33
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1C1CCOCC1
InChIKey: MKOYQAGTXDGJGS-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 563.66, ALogP 2.42, HBA 12, HBD 2, PSA 134.01, QED 0.42
Compound (SMILES): CCN1CCC[C@@H](Nc2nnc(-c3c(C)cc4c(c3O)CCO4)n(CC)c2=O)C1.O=CO
InChIKey: BBBSZSRPYYWQKM-PFEQFJNWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of nigericin-induced pyroptosis preincubated for 3 hrs followed by nigericin addition and measured after 1 hrs by resazurin based plate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.5, ALogP 2.17, HBA 8, HBD 2, PSA 92.51, QED 0.8
Compound (SMILES): NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(/C=C/C(=O)NO)cc2)N1
InChIKey: YKGPWGOQELMTDP-JWUWVAEESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence based analysis
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.42, ALogP 1.78, HBA 4, HBD 5, PSA 120.24, QED 0.27
Compound (SMILES): Cc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: CEBJIYUNENXTQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.46, ALogP 5.01, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CCn1ccc(-c2cc(-c3ccn(C(F)F)n3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: PEOSDGYOWKSZGL-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 536.63, ALogP 5.57, HBA 7, HBD 1, PSA 77.21, QED 0.27
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCCNc2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: JFCTXOVVSUUODC-OGCPZGQMSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 812.3, ALogP 5.37, HBA 10, HBD 4, PSA 178.39, QED 0.08
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc([C@@H]4CCN(C)C(=O)C4)nc3c2)cnc1N
InChIKey: KNQDCPOJIAVQJS-RRMPHLOHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.66, ALogP 3.86, HBA 7, HBD 2, PSA 121.52, QED 0.51
Compound (SMILES): CCCCC(NCc1ccc2c(c1)OCO2)c1cn([C@@H](CSS(=O)(=O)c2ccccc2)C(=O)OCC)nn1
InChIKey: YKMFLLPOULQERG-YANBTOMASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 5 secs interval for 10 mins by fluorimetry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 560.7, ALogP 4.25, HBA 11, HBD 1, PSA 121.64, QED 0.23
Compound (SMILES): OCCCCNC1CCCC1c1ccc2ccccc2c1
InChIKey: CQUQQLJZDSVPMV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 283.42, ALogP 3.84, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): NC(=O)c1nc(N(c2cnn(CCO)c2)C2CC2)sc1-c1cc(C(=O)N2CCOCC2)c[nH]1
InChIKey: WRFSACCTZNKFRA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 471.54, ALogP 1.2, HBA 9, HBD 3, PSA 142.6, QED 0.45
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(Cc6ncc[nH]6)CC5)cc4)cc3)c2)cn1
InChIKey: FNKPNYARDJCTPL-PXLJZGITSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 673.87, ALogP 5.38, HBA 9, HBD 3, PSA 130.22, QED 0.17
Compound (SMILES): CC1(N)CCN(c2ccc(Nc3ncc(-c4cnco4)c(-c4cccc(C(C)(C)O)c4)n3)cc2)CC1
InChIKey: JLCWUPHLDQAKII-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 157.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.6, ALogP 5.09, HBA 8, HBD 3, PSA 113.33, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2c(O)cc(O)c(Cl)c2CCc2ccccc2Cc2ccc(F)cc2)cc1
InChIKey: UQFBTCRFDVCPAE-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 489.97, ALogP 6.83, HBA 3, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): CN1C(=O)C(NC(=O)c2ncc(NC(=O)Nc3ccccc3C(F)(F)F)s2)N=C(c2ccccc2)c2ccccc21
InChIKey: UZVQTUWBJATFHS-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 578.58, ALogP 5.38, HBA 6, HBD 3, PSA 115.79, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1cc(S(=O)(=O)NC2CCCC2)cc2c1OCCO2
InChIKey: CIIRQMGBTXZZBD-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus Capsid protein assembly activity by fluorescence based analysis
Measurement: IC50 = 4223 nM (pChEMBL 5.369999885559082)
Descriptors: MW 454.91, ALogP 3.72, HBA 5, HBD 2, PSA 93.73, QED 0.72
Compound (SMILES): CC(C)CNc1nc(N[C@H](C)C(F)(F)F)nc(C2=CC(O)CCC2)n1
InChIKey: ZSSQGXCTFKFPKP-RWANSRKNSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 359.4, ALogP 3.23, HBA 6, HBD 3, PSA 82.96, QED 0.72
Compound (SMILES): CN(C)CCCCNC(=O)c1c(CSc2ccc(F)cc2)n(C)c2cc(Br)c(O)cc12
InChIKey: GSJBUIQBOXDGSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 508.46, ALogP 5.15, HBA 5, HBD 2, PSA 57.5, QED 0.31
Compound (SMILES): CN(C)C(=O)c1nn2c(c1Cl)CN(c1cc(N3CC(C)(c4csc(N)c4C#N)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)n1)CCC2
InChIKey: RJJMBYSDHKIXQS-KKIUXKEOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 90 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 669.23, ALogP 3.69, HBA 12, HBD 1, PSA 132.67, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: JMPHLHNNNFSPEV-ZHGWMNQNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 2290.55
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cc(Cl)cc(Cl)c3)no2)cc1O
InChIKey: IVVBSKSURSLYFK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2786 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.2, ALogP 3.23, HBA 6, HBD 3, PSA 125.55, QED 0.59
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C
InChIKey: RTANBUFKXDWHFE-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccccc1/C=C/C(=O)NO)S2
InChIKey: KJMUJNTURJSCMO-XEWCJNAKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.4, ALogP 3.54, HBA 5, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): N=C1C=CC2=C(c3ccc(C(=O)NCCCCCCn4cc(CCCCN5CCC(c6ccc(-c7cc(C(=O)O)cc8cc(-c9ccc(C(F)(F)F)cc9)ccc78)cc6)CC5)nn4)cc3C(=O)O)C3C=CC(N)=C(S(=O)(=O)O)C3OC2C1S(=O)(=O)O
InChIKey: XEVCSTLPGHJIOT-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Binding affinity to P2Y14R (unknown origin) expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1218.34
Compound (SMILES): NC(=O)c1cc(OCc2ccc(-c3ccccc3)cc2)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIKey: MTTMSAWSKQZLMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 568.33, ALogP 6.24, HBA 4, HBD 3, PSA 109.85, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn(C4CCOCC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: XZKWKUKKVUBBGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 618.63, ALogP 6.98, HBA 7, HBD 1, PSA 58.45, QED 0.24
Compound (SMILES): Cc1oc(CN(C)C(=O)C2COc3ccccc3C2)cc1C(=O)O
InChIKey: XLYJHMLUFJQWJV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 329.35, ALogP 2.5, HBA 4, HBD 1, PSA 79.98, QED 0.93
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc(Br)cc1
InChIKey: NUIWOOVJAWIJBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 282.1, ALogP 1.14, HBA 4, HBD 2, PSA 83.56, QED 0.88
Compound (SMILES): Cc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)n2ccnc2c1Sc1ccnc2c1OC[C@@H]1CCCN21
InChIKey: MIFYJOPLVQULTJ-HFZDXXHNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 539.71, ALogP 4.79, HBA 9, HBD 1, PSA 84.81, QED 0.4