lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(NCCN)nc3)cc2c1SCC
InChIKey: ADDJSMDMVLUQRT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.54, ALogP 3.87, HBA 8, HBD 2, PSA 99.36, QED 0.37
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cc(Cl)ccn3)cc21
InChIKey: QTICEWFECZQHII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.83, ALogP 4.69, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): COc1cc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)cc(OC)c1OC
InChIKey: GWRSHIJHFQGYOW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 517.59, ALogP 4.65, HBA 9, HBD 2, PSA 108.76, QED 0.3
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3cccc(F)c3)n2)n[nH]1
InChIKey: QMPJPNBXRYVKQU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.45, ALogP 2.89, HBA 7, HBD 3, PSA 85, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)C3)c2)cs1)C1CCCCC1
InChIKey: FYLZMKXSUQIMJR-GONJBJSBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of recombinant human His-tagged cIAP1 (Leu250 to Gly350 residues) expressed in Escherichia coli by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1103.69
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3n[nH]c4ccccc34)c12
InChIKey: ULWKBQXRORRCGI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 439.48, ALogP 5.32, HBA 7, HBD 3, PSA 117.54, QED 0.34
Compound (SMILES): C#CCNC1CCc2c(OCCCOc3cc(C)c(Cl)c(C)c3)cccc21
InChIKey: NSJKWRFLGYYUDC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 383.92, ALogP 5.01, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): O=C(c1cc(N2CCc3ccccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: JSAVUVAMZARBGA-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 9890 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 3.95, HBA 4, HBD 2, PSA 64.01, QED 0.72
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)[C@H](n2cc(C(O)CC)nn2)[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: ANCDXOXUNZPPDW-FVAVCCDCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (H3N2) neuraminidase activity
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.53, ALogP 0.22, HBA 8, HBD 6, PSA 188.47, QED 0.21
Compound (SMILES): CN(CCCNC(=O)c1ccc(C(C)(C)C)cc1)Cc1ccccc1
InChIKey: ZVTTUTCRXOMKJP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.5, ALogP 4.24, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: BLBGDRJUWRFEDQ-VSERBBSRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of chymase (unknown origin) by fluorescence assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 887.09, ALogP 3.38, HBA 10, HBD 2, PSA 192.04, QED 0.15
Compound (SMILES): CCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)c1
InChIKey: CPIIAGDTJAFNTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 242.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 458.53, ALogP 2.8, HBA 8, HBD 1, PSA 101.18, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: DSXGSZZTQZKUGB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.62, ALogP 5.79, HBA 7, HBD 3, PSA 113.96, QED 0.3
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-HTBAITEASA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 775.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1111.32
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(CC(C)(C)O)c4)c3)c2)cc1
InChIKey: VGXGDQRPUXGERP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 5.17, HBA 7, HBD 3, PSA 101.3, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
InChIKey: JHJVKSXZTYMHHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 383.86, ALogP 1.32, HBA 5, HBD 4, PSA 121.52, QED 0.57
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)c3ccc(Cl)cc3)OC2=O)c2ccccc21
InChIKey: XBKUBIGECMBITH-MHWRWJLKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.87, ALogP 3.75, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ncnc3oc(-c4ccccc4Cl)nc23)CC1
InChIKey: NFYHJNBBJFLOQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 357.8, ALogP 2.61, HBA 6, HBD 0, PSA 75.36, QED 0.7
Compound (SMILES): Nc1oncc1-n1cccn1
InChIKey: UOPYLFSGKRCYBY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 150.14, ALogP 0.44, HBA 5, HBD 1, PSA 69.87, QED 0.64
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(Cl)c2C(O)C1(F)F
InChIKey: SPOHUQUKAIBKHQ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.17, ALogP 4.34, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): CCCCCCCCCCNCCOc1ccc(C(CCC)(CCC)c2ccc(O)c(C)c2)cc1C
InChIKey: DZSQITFUKMILSZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 495.79, ALogP 9, HBA 3, HBD 2, PSA 41.49, QED 0.19
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3ccc(C)o3)sc2n1
InChIKey: IAFSTXHYDXRWLE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.43, ALogP 3.86, HBA 8, HBD 2, PSA 99.09, QED 0.55
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2cc([N+](=O)[O-])ccc21
InChIKey: LWIQJWIQVPZBME-NTUHNPAUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.43, ALogP 2.74, HBA 8, HBD 1, PSA 120.9, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(C)c3)cc1C(C)=O)C2=O.[Br-]
InChIKey: COEOOEKWISUIBD-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.53, ALogP 4.53, HBA 3, HBD 0, PSA 47.25, QED 0.44
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIKey: NGNMLHRBBDNHLP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and [3H]-labelled decanoyl-CoA as substrates pretreated for 30 mins in presence of C10-DAG followed by [3H]-labelled decanoyl-CoA addition measured after 60 mins by microbeta counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.51, ALogP 7.02, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Br)cc1Br
InChIKey: FASQQHIRLIBRPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 402.06, ALogP 0.58, HBA 4, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O
InChIKey: ZDUXQRUQCLUZNW-NRPBRGEBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human biotin-labeled Keap1 Kelch domain (322 to 609 residues) expressed in Escherichia coli (DE3) by biolayer interferometry
Measurement: Kd = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1187.27
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1C
InChIKey: FAJJUFIIPFKHQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 335.33, ALogP 4.35, HBA 4, HBD 0, PSA 39.42, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: LNDYVWRCUDDLKD-HIXSDJFHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 272.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 447.51, ALogP 2.76, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cccnc3Oc3ccc(C#N)cc3)cs2)cc1
InChIKey: LSQATYKICZFOPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 560.66, ALogP 5.08, HBA 8, HBD 2, PSA 138.25, QED 0.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: IAUSMMCTGVGVIY-MZAGCIGASA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1195.47
Compound (SMILES): Cc1ccc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: UBSAHHSNQXOAAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 342.38, ALogP 1.45, HBA 6, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: YXZJAQWZKFLQLN-QZTJIDSGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 455.8, ALogP 3.53, HBA 6, HBD 2, PSA 113.39, QED 0.69
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(F)cc1
InChIKey: ZKUFZKFSBDSMMH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.16, ALogP 3.02, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4c3CCCC4)c12
InChIKey: JKVHUWZVUZWTHV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.54, ALogP 5.06, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): CCSc1c(C(=O)N(CC)CC)cnc2ccc(OCc3ccccc3)cc12
InChIKey: DMCGPVIRGCFIJY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 394.54, ALogP 5.41, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): Cc1ccc(Nc2nc3cc(Oc4ncnc5c4cnn5C)ccc3n2C)cc1
InChIKey: WSDLNWNQRXAJEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.43, ALogP 4.09, HBA 8, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1C[C@H]2CCC[C@H](C1)N2CCCCCCN
InChIKey: LKFLCBUCBHTSTF-RTBURBONSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma-2 receptor (unknown origin)
Measurement: Ki = 5.19 nM (pChEMBL 8.289999961853027)
Descriptors: MW 403.57, ALogP 4.46, HBA 5, HBD 2, PSA 76.82, QED 0.6
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Affinity Phenotypic Cellular interaction (Abrogation of VP-16-induced G2 checkpoint in HT29 cells) EUB0000636a CHEK1
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2C1
InChIKey: APKGRKWJHXMFDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 319.39, ALogP 1.67, HBA 5, HBD 1, PSA 95.05, QED 0.91
Compound (SMILES): CN(C)c1cccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c1
InChIKey: IUSXNUFIJHIPJR-SSKMXYOESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 471.69, ALogP 6.43, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: KXIIKQPJHPLBCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 334.36, ALogP 0.13, HBA 8, HBD 2, PSA 139.01, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: YVBPGGPLSRCXIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 422.36, ALogP 3.83, HBA 7, HBD 1, PSA 87.5, QED 0.62
Compound (SMILES): O=C(/C=C/c1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12)c1ccncc1
InChIKey: QGSXVYAMZYZVPL-OUKQBFOZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 65220 nM (pChEMBL 4.190000057220459)
Descriptors: MW 438.51, ALogP 5.32, HBA 5, HBD 0, PSA 69.03, QED 0.27
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3ccc(Br)cc3)C[C@@H]2C1
InChIKey: XQVPWPPXHFBKEB-DFLLQORBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 614.92, ALogP 7.6, HBA 4, HBD 3, PSA 112.93, QED 0.26
Compound (SMILES): NC(=O)[C@H](NC1CCN(Cc2ccccn2)CC1)c1ccc(F)cc1
InChIKey: PRQYLVANLSNBBT-GOSISDBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 342.42, ALogP 2, HBA 4, HBD 2, PSA 71.25, QED 0.84
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1C1CCCC1
InChIKey: GSXMJWLLQORXFR-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 488.61, ALogP 2.38, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1
InChIKey: WPFNIWDCPVXUMR-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 357.39, ALogP 1.66, HBA 5, HBD 3, PSA 107.86, QED 0.57
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)NCCCc4cnn[nH]4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
InChIKey: DEBTXSPJBHAICL-LDLYASANSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 535.48, ALogP 2.1, HBA 8, HBD 3, PSA 162.33, QED 0.32
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4cc(C#N)ccn4)CC3)cc2)cn1
InChIKey: BFKUCEFNAQZJSZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 422.51, ALogP 2.62, HBA 7, HBD 1, PSA 103.91, QED 0.68
Compound (SMILES): COc1cc2c(OCCCN3CCCC3)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIKey: GYSRZMKFYBAVTH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 460.53, ALogP 5.15, HBA 7, HBD 0, PSA 62.28, QED 0.28
Compound (SMILES): Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F
InChIKey: JDCYIMQAIKEACU-HNAYVOBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal 6His-tagged IDH1 R132C mutant expressed in Escherichia coli Rosetta2 (DE3) measured after 45 mins in presence of alpha-ketoglutarate and NADPH by fluorescence based biochemical assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 436.49, ALogP 4.54, HBA 7, HBD 1, PSA 93.13, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(N)cc12
InChIKey: MCSUFGUIDOKZFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 3.02, HBA 5, HBD 1, PSA 74.05, QED 0.43
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@H](O)Cc2ccccc23)c(C)c1
InChIKey: CLNRJJCIOYGSHB-XWQVQCDNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 351.49, ALogP 4.12, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cccc(Cl)c2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: WXZJGYQZLVBFLE-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 407.94, ALogP 2.69, HBA 4, HBD 3, PSA 93.45, QED 0.62
Compound (SMILES): CC1(OC(=O)N2C[C@H]3COC[C@@H](C2)[C@@H]3Oc2ncnc(Nc3c(F)cccc3F)c2F)CC1
InChIKey: WPBWQZUJTCIISQ-MCBXIFIFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 464.44, ALogP 3.65, HBA 7, HBD 1, PSA 85.81, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: UTRHZMRDLHYEOY-YTAGXALCSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1139.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4scc(C)c4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: GWENBFLYSOPNKF-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.63, ALogP 4.48, HBA 7, HBD 3, PSA 117.09, QED 0.23
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCN
InChIKey: BKFQDASOGHAZSH-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.63, ALogP 2.64, HBA 7, HBD 4, PSA 143.11, QED 0.24
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZOUTYVWHWSUKPL-RNCFNFMXSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Inhibition of VIM1 (unknown origin)
Measurement: IC50 = 33730 nM (pChEMBL 4.46999979019165)
Descriptors: MW 306.39, ALogP 1.85, HBA 3, HBD 4, PSA 82.19, QED 0.61
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: OMJVGJZYPBGJNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): O=C(N[C@H](CO)C(F)(F)F)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: OEYJHFKEPKPMGP-OYNCUSHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.3, ALogP 0.21, HBA 6, HBD 2, PSA 106.98, QED 0.59
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NC1CC1
InChIKey: VKZNAWWKDPCPLC-UQZHZJRSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal FLAG-tagged human CB2 receptor transfected in human HTLA cells assessed as induction of beta-arrestin-recruitment after 8 to 14 hrs by bright-glo luminescence based assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 383.58, ALogP 5.95, HBA 2, HBD 1, PSA 41.63, QED 0.28
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-GDWZEYGFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cnc3cc(OC)c(OC)cc3c1=O)CC2
InChIKey: ZRKKNCLJYJQENN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.54, ALogP 3.27, HBA 8, HBD 0, PSA 75.05, QED 0.46
Compound (SMILES): Cn1ccc2ccc(-c3cn(-c4ccc(O)cc4)nn3)nc2c1=O
InChIKey: KANBQBQJUNGFMT-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol product using 4-HPP as substrate incubated for 30 mins followed by substrate addition measured for 175 secs
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 319.32, ALogP 1.89, HBA 7, HBD 1, PSA 85.83, QED 0.61
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)C1(C(=O)Nc2ccc(-c3ccc4c(=O)nc[nH]c4c3)cc2)CCC1
InChIKey: WSLPKFWQBJGKPM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 64.33 nM (pChEMBL 7.190000057220459)
Descriptors: MW 531.41, ALogP 5.41, HBA 4, HBD 3, PSA 103.95, QED 0.3
Compound (SMILES): CC[C@@H](C)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIKey: UPSHDXGMMFOWPL-KBMXLJTQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.49, ALogP 3.17, HBA 7, HBD 2, PSA 69.21, QED 0.74
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCNCC3)cc2F)c1
InChIKey: XBSIIDIDKAVUEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 542.64, ALogP 2.33, HBA 9, HBD 2, PSA 108.92, QED 0.44
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(F)c1
InChIKey: PPGFYYASBMMZHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6R (unknown origin) transfected in NG108-15 cells co-transfected with CAMYEL assessed as reduction in cAMP levels after 5 mins by Coelanterazine H-based BRET assay
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.44, ALogP 3.15, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)[C@@H](C)N)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BLLWLBULZYSIAH-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 417.52, ALogP 2.6, HBA 7, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIKey: CWQLLFSYJQEAJG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-His6-fused erbB2 expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counting method
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 597.55, ALogP 7.63, HBA 3, HBD 1, PSA 55.4, QED 0.2
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: FLSMVCMSUNISFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in Th2 cells coexpressing CD45RA+ assessed as inhibition of CCL22 induced chemotaxis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.18, ALogP 2.59, HBA 5, HBD 1, PSA 81.18, QED 0.93
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)nc(CN(C)C)n2C)c1ccccc1
InChIKey: GBLGATGFDHCFEB-QPLCGJKRSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 481.56, ALogP 4.35, HBA 7, HBD 2, PSA 88.49, QED 0.31
Compound (SMILES): CN(CCCNC(=O)c1ccc(Cl)cc1)CCc1ccccc1
InChIKey: YWPSNNQVCNRFAG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.86, ALogP 3.63, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccc(OC)cc1
InChIKey: YYIMXLVLIXIOLN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 266.37, ALogP 2.7, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3C3CCCC3)s2)cc1
InChIKey: MTJKICAPKGYOSA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 558.73, ALogP 6.67, HBA 6, HBD 1, PSA 93.2, QED 0.23
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)C(F)(F)C2)C(F)F
InChIKey: ZRRCFZMDTQUAJF-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.76, ALogP 4.49, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): O=C(C#Cc1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: PHQGGMVKPNBYGV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Competitive inhibition of human transglutaminase 2 using N-Cbz-Glu(gamma-p-nitrophenylester)Gly (AL5) substrate measured over 10 mins by UV-visible spectrophotometry based Michaelis-Menten analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 377.32, ALogP 2.38, HBA 8, HBD 0, PSA 134.06, QED 0.29
Compound (SMILES): CCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: SIXBBSBNDNEWTQ-QPPBQGQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.59, ALogP 2.91, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4c(c3)Cc3ccccc3-4)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: TZDHXEVIRUMISB-UJWQCDCRSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of glycogen by spectrophotometric method
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 395.42, ALogP 0.56, HBA 7, HBD 5, PSA 131.72, QED 0.34
Compound (SMILES): Cc1oc2c(c1C(=O)OCCC#N)C(=O)c1ncccc1C2=O
InChIKey: HUSTYBOYXMSYLC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 310.27, ALogP 1.83, HBA 7, HBD 0, PSA 110.26, QED 0.54
Compound (SMILES): [Br-].c1ccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)cc1
InChIKey: SFVPYYJQIYPNKV-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 353.49, ALogP 4.9, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): O=C1N=C2SCCN2/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: BURFSVIWOYGDGT-BOPFTXTBSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.86, ALogP 4.2, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)o1
InChIKey: MJCBCFDXXBMZFR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c2ccccc2c2cc(Br)ccc21
InChIKey: LURPPTACBQFTDZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 123.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.34, ALogP 5.61, HBA 2, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): [N-]=[N+]=NCCOc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1
InChIKey: OOLFXAZNBBUFST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 390.79, ALogP 2.32, HBA 8, HBD 1, PSA 138.23, QED 0.33
Compound (SMILES): COc1ccccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1.Cl
InChIKey: CIWQRHQWSOGVEF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.42, ALogP 4.65, HBA 6, HBD 1, PSA 82.81, QED 0.48
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4cccnc34)c12
InChIKey: XIDTZLIYXKIJAX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 228.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.49, ALogP 4.73, HBA 9, HBD 2, PSA 119.57, QED 0.39
Compound (SMILES): Cl.O=C(NCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: QHWXYARSNCMNHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 10 mins by Ellman's method
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 513.51, ALogP 7.39, HBA 4, HBD 2, PSA 66.91, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=S)N/N=C/c1ccc(-n2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)cc1
InChIKey: HXVGVIFERPTWLA-JVWAILMASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 516.65, ALogP 4.62, HBA 6, HBD 2, PSA 91.62, QED 0.23
Compound (SMILES): Cc1ccc(NC(=S)Nc2nccnc2OCc2cccc(F)c2)cc1
InChIKey: CEFXSUZNRQDKAY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human recombinant CypD extracted from Escherichia coli assessed as dissociation constant by Isothermal titration calorimetry analysis
Measurement: Kd = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.44, ALogP 4.31, HBA 4, HBD 2, PSA 59.07, QED 0.65
Compound (SMILES): CCOc1c(C(C)=O)c(=O)oc2ccc(Br)cc12
InChIKey: JYTPYPVDGOQWIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 311.13, ALogP 3.16, HBA 4, HBD 0, PSA 56.51, QED 0.65
Compound (SMILES): CCCC/C(C)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: HSESQEJTIOQTDH-BOPFTXTBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 318.4, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.46
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3ncc(C)s3)c2)cc1
InChIKey: VAJXHAWDCGUEJY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 458.59, ALogP 5.97, HBA 6, HBD 2, PSA 76.14, QED 0.34
Compound (SMILES): Nc1nc(N)nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIKey: BVSYOXAEHGFKTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as reduction in consumption of NADPH using DHF as substrate incubated for 3 mins measured for 2 mins by spectrophotometric method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 327.78, ALogP 2.94, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3c(C)c(O)ccc23)cc1
InChIKey: VUSARXMUSKXGAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CC(C(=O)Nc1cccnc1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: PFJCDMGJVFSZQR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 386.38, ALogP 4.98, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccncc34)c12
InChIKey: OXPNCMMPMPPZRS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 228.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.49, ALogP 4.73, HBA 9, HBD 2, PSA 119.57, QED 0.39
Compound (SMILES): C#CCN(CC)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: LEJISGXPJIZFIG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.49, ALogP 1.47, HBA 6, HBD 2, PSA 70.9, QED 0.55