lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CCCC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(OC)cc1
InChIKey: NIYGCIKPYJZPQZ-YPKPFQOOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 30630 nM (pChEMBL 4.510000228881836)
Descriptors: MW 777.85, ALogP 9.22, HBA 12, HBD 1, PSA 129.24, QED 0.03
Compound (SMILES): [2H]C([2H])(Nc1ncc(-c2cccnc2C)c(=O)n1C)c1cc(F)cc2c1CCO2
InChIKey: OGOUVLSDYPCCGO-KBMKNGFXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubated for 20 mins in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by alphascreen competitive binding assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.4, ALogP 2.84, HBA 6, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): CSc1ccc(OC(F)F)c(-c2n[nH]cc2NC(=O)c2cnc3cccnn23)c1
InChIKey: PTYZWRDJQNYYOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to human recombinant JAK1 assessed as inhibition constant incubated for 30 mins by microtiter plate reader analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 416.41, ALogP 3.7, HBA 7, HBD 2, PSA 97.2, QED 0.47
Compound (SMILES): C[C@@](N)(CO)CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQQHXJCIFGMUPY-SFHVURJKSA-N
Target: Ceramide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27544
Assay: Inhibition of human CerS1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 354.28, ALogP 4.21, HBA 3, HBD 2, PSA 55.48, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2c(Nc3ccccc3)sc(C(=O)N/N=C/c3ccc(O)c(O)c3)c2NC(C)=O)cc1
InChIKey: MOTFKPFRGPPMMG-WKULSOCRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using TMB as substrate by ELISA
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 559.6, ALogP 4.89, HBA 9, HBD 6, PSA 161.38, QED 0.1
Compound (SMILES): C[C@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1)C(=O)O
InChIKey: HFOBENSCBRZVSP-TYQACLPBSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of His-tagged human recombinant PD-L1 incubated for 15 mins by LANCE Ultra TR-FRET assay
Measurement: EC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 360.33, ALogP -2.89, HBA 9, HBD 7, PSA 226.92, QED 0.24
Compound (SMILES): Cc1nc(-c2sc(-c3cccc(F)c3)nc2O)no1
InChIKey: LCEWMKKEBKMJMD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 277.28, ALogP 3.01, HBA 6, HBD 1, PSA 72.04, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc(O)cc3)CC2)cc1
InChIKey: OGXFNEAZYVDSMA-HTXNQAPBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 241.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 376.44, ALogP 1, HBA 6, HBD 3, PSA 119.46, QED 0.32
Compound (SMILES): NCc1ccc(Cn2ccc3cc(C(N)=O)ccc32)cc1
InChIKey: GFPWNKIPYDKLPA-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 279.34, ALogP 2.25, HBA 3, HBD 2, PSA 74.04, QED 0.77
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2Cc1ccccc1F
InChIKey: BRRIKARZSLGBEC-PUCZYUMASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 325.43, ALogP 4.26, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C(F)(F)F)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: KHGDWAXLKTXTMG-DIOULYMOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 452.41, ALogP 2.03, HBA 7, HBD 1, PSA 90.45, QED 0.72
Compound (SMILES): Cc1ccc(CN2CCC(COc3cccc(-c4nc(-c5ccc(C)nc5)no4)c3)CC2)cc1
InChIKey: QWLVCNXTBRNRDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 5.71, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): Brc1ccc(-c2cn3c(c2-c2ccccc2)CCC3)s1
InChIKey: MDSUNYLXVBWSRY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 344.28, ALogP 5.59, HBA 2, HBD 0, PSA 4.93, QED 0.57
Compound (SMILES): CCCCOc1nc(N)c2c(n1)C(CC[C@H]1CCOC1)C(=O)N2
InChIKey: VKDCDMCXUPKVCC-VUWPPUDQSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 320.39, ALogP 2.09, HBA 6, HBD 2, PSA 99.36, QED 0.75
Compound (SMILES): CC[C@H]1CN(Cc2cc(C)cc(CC(=O)O)c2)CCN1c1nc2ccc(C(F)(F)F)cc2s1
InChIKey: ZBKXSRSXIGZPCY-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 477.55, ALogP 5.35, HBA 5, HBD 1, PSA 56.67, QED 0.52
Compound (SMILES): O=C1CN(c2c(O)cc(CC3CCCCC3)cc2F)S(=O)(=O)N1
InChIKey: JCVGLWTXHBOEKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 411 residues) expressed in Escherichia coli BL21 (DE3) using GNGDpYMPMSPKS as phosphopeptide substrate incubated for 30 mins by malachite green reagent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.39, ALogP 1.84, HBA 4, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(C)cc2)nc1O
InChIKey: HTQNUGGPEURDFS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 263.32, ALogP 3, HBA 5, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): CN1CCC2(CC1)CCN(S(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1)CC2
InChIKey: GEUGKNQPTMPJLX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.51, ALogP 1, HBA 5, HBD 2, PSA 107.02, QED 0.75
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1CO[Si](C)(C)C
InChIKey: KTIGHSXMRAMDNX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.51
Compound (SMILES): CCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIKey: VMDGIQUJSYPMLF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.51, ALogP 3.91, HBA 5, HBD 2, PSA 80.06, QED 0.58
Compound (SMILES): c1ccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)cc1
InChIKey: GFHGWOSXNHSKCL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 11.58 nM (pChEMBL 7.940000057220459)
Descriptors: MW 420.56, ALogP 5.51, HBA 7, HBD 1, PSA 50.28, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)c1)NO
InChIKey: YABXTJHVSPTPJO-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 14560 nM (pChEMBL 4.840000152587891)
Descriptors: MW 393.49, ALogP 2.85, HBA 4, HBD 3, PSA 81.67, QED 0.38
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(N)CC(C2CCOCC2)O3)cc1
InChIKey: HQIVNXVMBHTODM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 472.65, ALogP 4.68, HBA 5, HBD 1, PSA 81.86, QED 0.63
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1O)Oc1ccc2oc(=O)ccc2c1
InChIKey: HOMWDFXXLNKBOL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 30 mins
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.29, ALogP 1.97, HBA 8, HBD 2, PSA 123.27, QED 0.41
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3cccc(Br)c3)c2c1
InChIKey: SMIHBMMTABWXEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.3, ALogP 5.17, HBA 4, HBD 2, PSA 70.92, QED 0.47
Compound (SMILES): CC(C)(C)CNc1ccc(C(N)=O)cn1
InChIKey: ZFVSXVHRDHYPEG-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 207.28, ALogP 1.64, HBA 3, HBD 2, PSA 68.01, QED 0.79
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(O)cn2)cc1Nc1ccccc1Cl
InChIKey: BDFXWFUXDCODKM-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation for 15 mins by flow cytometry method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 355.79, ALogP 3.42, HBA 6, HBD 4, PSA 113.16, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)[C@H]1CCc2ccccc21)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: MIXFCVZSYXAJPR-FJSUVOSGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125I]BHSP binding to neurokinin receptor 1 in rat brain synaptosomes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1278.55
Compound (SMILES): C#CCN(C)Cc1ccc(C(=O)NC2CC(C)(C)N([O])C(C)(C)C2)cc1
InChIKey: RHCLZPMHIJGROI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Irreversible inhibition of human recombinant MAO-B
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.49, ALogP 2.85, HBA 3, HBD 1, PSA 55.48, QED 0.83
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4CC(C)OC(C)C4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: ONMCWULPTQIAIW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 483.38, ALogP 4.8, HBA 6, HBD 3, PSA 107.55, QED 0.49
Compound (SMILES): C=CC(=O)NCCn1nc(C#Cc2cc(OC)cc(OC)c2)c2c(N)ncnc21
InChIKey: JKAIRYVBMOVQIY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.42, ALogP 1.13, HBA 8, HBD 2, PSA 117.18, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3ccccc23)c2ccccc2)cc1
InChIKey: UZYFIQWENUALSN-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 475.53, ALogP 3.62, HBA 5, HBD 4, PSA 124.6, QED 0.24
Compound (SMILES): C[C@@H]1C[C@@]2(C=O)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: IPPHBXUXQLPVNX-MFDYCWBWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 314.43, ALogP 3.51, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): CCC(C)[C@@H](C(=O)N[C@@H](CCNC(=O)c1cc(F)cc(F)c1)C(=O)NO)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N(C)C(C)=O
InChIKey: QWWNSOOPPBCNQF-YGWLTCILSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 624.69, ALogP 0.81, HBA 7, HBD 4, PSA 168.46, QED 0.19
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)C1CC1
InChIKey: ADWFKPQOJDOSAK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 511.65, ALogP 4.18, HBA 8, HBD 1, PSA 98.13, QED 0.3
Compound (SMILES): O=C(O)c1ccccc1Nc1cncc(C(F)(F)F)c1
InChIKey: ITVIZZLLYSHIRR-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): O=C(O)CCCSc1ccncc1C(=O)N1CCOc2ccccc21
InChIKey: WYCUUGMJBUDZIK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 10090 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 3.08, HBA 5, HBD 1, PSA 79.73, QED 0.63
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)c2cnc3nc(C4CC4)c(Cl)cc3c2)C1
InChIKey: JNZVLOBJGQIONX-LAUQKZGBSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 331.8, ALogP 2.8, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC4(CC3)CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)CO4)sc2c1
InChIKey: XVPOJTVDCHUDJL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) incubated for 180 mins by TR-FRET assay
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 615.63, ALogP 6.77, HBA 9, HBD 1, PSA 107.15, QED 0.23
Compound (SMILES): O=C(O)CC1CCC(=O)N(CC(=O)NC[C@H]2CC[C@H](Nc3nc4ccccc4[nH]3)CC2)c2ccccc21
InChIKey: UJAJKKVATBUTAU-UQTQIZBZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity against human integrin alphaVbeta3 expressed in CHO-K1 cells measured after 4 hrs by Cell adhesion assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 503.6, ALogP 4.04, HBA 5, HBD 4, PSA 127.42, QED 0.37
Compound (SMILES): Cn1cc(-c2ccccc2)c2cc(C(=O)NS(C)(=O)=O)ccc21
InChIKey: WVLDVAQLIDYGSA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.53, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O
InChIKey: FWTDDBIMDSVPTR-AATRIKPKSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD9 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.52, ALogP 3.37, HBA 6, HBD 1, PSA 85.79, QED 0.58
Compound (SMILES): COc1ccc(F)c(NC(=O)c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)c1
InChIKey: JKCXGTQLIBYTIZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel by Q-patch clamp assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 440.48, ALogP 2.14, HBA 8, HBD 2, PSA 107.53, QED 0.58
Compound (SMILES): COc1ccc2nc(C)cc(OCC(=O)Nc3cc(C)c(F)c(C)c3)c2c1
InChIKey: KVECUNCHSFJGTE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.41, ALogP 4.33, HBA 4, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1.Cl
InChIKey: LJZUAAKUJAXXHQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of C-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.01, ALogP 3.08, HBA 11, HBD 0, PSA 89.92, QED 0.29
Compound (SMILES): Cn1cnc2c(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C#N)cccc21
InChIKey: INDLSBFWICIUJM-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/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 426.48, ALogP 2.84, HBA 7, HBD 3, PSA 115.86, QED 0.39
Compound (SMILES): CS(=O)(=O)NCCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
InChIKey: FASPQDLKJPEPPW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 557.07, ALogP 2.4, HBA 7, HBD 2, PSA 109.22, QED 0.33
Compound (SMILES): O=C(O)c1cccc(CCc2ccccc2NC(=O)c2cccc3ccccc23)c1
InChIKey: MPOKKVYNJNDAST-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.46, ALogP 5.58, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCN6CCC(COC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: PXHIFOLPKHLYBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1039.63
Compound (SMILES): CC(=O)OC[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]12
InChIKey: MEHJFIPYSWVCTE-BCKSAFLJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 374.52, ALogP 4.81, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): CC(=O)N1c2ncc(NC(=O)OCC(C)(C)C)cc2C2(CCCCC2)C1(C)C
InChIKey: JEBYINCSVWJRSR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 387.52, ALogP 5.02, HBA 4, HBD 1, PSA 71.53, QED 0.77
Compound (SMILES): COC(=O)Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1
InChIKey: GBGRJGRIPIDCMM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human VEGFR2 autophosphorylation transfected in CHO cells measured after 2 hrs by chemiluminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.41, ALogP 6.01, HBA 6, HBD 2, PSA 102.44, QED 0.33
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C(F)F)[C@@H]1CCC2=O
InChIKey: HSMCEDAOAKMTGP-OGBUKGPGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 2500.35 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.39, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): O=c1c(OCCO)c(SSc2cnn(-c3ccccc3)c(=O)c2OCCO)cnn1-c1ccccc1
InChIKey: AIRRJLIBTOBZFL-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA catalytic domain (60 to 206 residues) using Abz-LPETGDap(Dnp)-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured immediately by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 526.6, ALogP 2.32, HBA 12, HBD 2, PSA 128.7, QED 0.28
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](N=[N+]=[N-])C(O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: RTLDYTGIAZVDIA-SDIPPPGCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 46989.41 nM (pChEMBL 4.329999923706055)
Descriptors: MW 343.43, ALogP 3.35, HBA 4, HBD 1, PSA 103.13, QED 0.45
Compound (SMILES): CC1(N)CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)cc3[nH]2)CC1
InChIKey: VLKYUDOOKFYYGU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 2, PSA 83.72, QED 0.69
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(NS(C)(=O)=O)cc1
InChIKey: JABGGPLCMBFDRA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 383.47, ALogP 3.64, HBA 5, HBD 3, PSA 105.31, QED 0.62
Compound (SMILES): COC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIKey: YOKXJLNWPIOVEM-ZTATXHNCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation incubated for 24 hrs by ThioflavinT-dye based fluorescence analysis
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 494.45, ALogP -0.39, HBA 12, HBD 6, PSA 192.44, QED 0.22
Compound (SMILES): CC1CS(=O)(=O)c2cc(NC(=O)c3nnc(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: RDAMESKPKZMJGE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.42, ALogP 4.53, HBA 8, HBD 1, PSA 101.91, QED 0.58
Compound (SMILES): O=C(c1ccco1)N1CCN(CCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: HMHRVORIHADDLJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1596 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.52, ALogP 4.34, HBA 5, HBD 0, PSA 39.93, QED 0.65
Compound (SMILES): COc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: MYICVWZVIWDARI-NRVVDZMSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 510.53, ALogP 5.36, HBA 5, HBD 1, PSA 62.24, QED 0.51
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: IHWHTVOSIXOKJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 453.54, ALogP 4.1, HBA 4, HBD 4, PSA 128.36, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(Nc2nc(NC3CC3)c3nc[nH]c3n2)cc1
InChIKey: XHNYNAOZFUJULR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using biotinylated EDPDYEWPSA as substrate incubated for 30 mins in presence of 33P-ATP by Scintillation Proximity Assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.44, ALogP 4.02, HBA 7, HBD 4, PSA 116.85, QED 0.53
Compound (SMILES): CCn1nnc(-c2sc(-c3c(Cl)cccc3Cl)nc2O)n1
InChIKey: LYKKPWLVJVPNHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 342.21, ALogP 3.5, HBA 7, HBD 1, PSA 76.72, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@]12Cc1ccccc1CN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C2=O
InChIKey: BHXKXFKXYLMONI-GWWKZWJGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at B2 bradykinin receptor (unknown origin)
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1250.46
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1=NOC(c2cc(C(=O)O)nn2C)C1
InChIKey: UUAVKCMVTFBEJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 567.43, ALogP 6.71, HBA 8, HBD 1, PSA 111.97, QED 0.25
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1O
InChIKey: LAEIDNUMTXOSSM-LFIBNONCSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.45, ALogP 3.06, HBA 4, HBD 1, PSA 47.02, QED 0.68
Compound (SMILES): Cc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)c(C)c1
InChIKey: WVYINMGLOOFRLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.62, ALogP 4.66, HBA 5, HBD 1, PSA 76.07, QED 0.69
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(C#N)ccc21)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1
InChIKey: WNBJBSFSPKVIPC-SANMLTNESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant his tagged HDAC3 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 539.68, ALogP 4.52, HBA 6, HBD 3, PSA 118.84, QED 0.22
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCCN(C)C)Cc1cccc(C(=O)OC)c1
InChIKey: DRCBLXATGGVOSD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.72, ALogP 5.14, HBA 8, HBD 1, PSA 89.51, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccccc1)CC2
InChIKey: HGRSNNZOANAXRB-RVDMUPIBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 264.32, ALogP 3.91, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): NC(=O)c1ccc(NC2(c3cccc(N4CCNCC4)c3)CC2)nc1
InChIKey: QWAKAIXHRUUFTN-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.43, ALogP 1.69, HBA 5, HBD 3, PSA 83.28, QED 0.77
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: UVVZVTUJCLVVME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 513.02, ALogP 3.83, HBA 9, HBD 1, PSA 92.59, QED 0.42
Compound (SMILES): Cc1nc2c(N)cc(N3CCOCC3)nn2c1Cc1cccc(F)c1C1CCNCC1
InChIKey: QIDVCXQDTQASFN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 2754 nM (pChEMBL 5.559999942779541)
Descriptors: MW 424.52, ALogP 2.65, HBA 7, HBD 2, PSA 80.71, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)C1
InChIKey: MTZXZUQXUGGDRR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.89, ALogP 2.65, HBA 5, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): CCCOc1nc(-c2cncc(C3COB(O)C3)c2)c(F)cc1OC
InChIKey: CECUZGKZZDAYHR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Cytokine Assays: Cytokine inhibitory activity is determined by measuring the effect of test agent on the release of the cytokines IL-4, IL-13 and IFNγ from human peripheral blood mononuclear cells (PBMCs) stimulated with the T-cell mitogen phytohemagglutinin-L (PHA-L). At the time of assay, human PBMCs (Astarte Biologics) are removed from cryopreservation, thawed quickly at 37° C., diluted in assay medium (RPMI-Gibco 1640 medium, 10% heat inactivated fetal bovine serum (HIFBS), 2 mM glutamine and 10 mM HEPES pH 7.4) and then centrifuged at 250×g for 5 minutes. The resulting cell pellet is re-suspended in assay medium to a concentration of approximately 5×106 cells/mL and 50 μL of this cell suspension (approximately 250,000 cells) is added to each well of a 384-well cell culture microtiter plate (Perkin Elmer). Varying concentrations of test compound are then diluted in assay medium and added to the assay plate wells in a volume of 25 μL. After −10 minutes at room temperature (21° C.) the cells are stimulated by the addition of 25 μL of PHA-L (14 μg/mL; Millipore) and the assay plate is placed in an incubator at 37° C. in a humidified environment in 5% carbon dioxide. The final assay conditions are approximately 250,000 human PBMCs per well in assay medium containing 3.5 μg/mL PHA-L and the indicated final concentration of test compound (approximately 10 μM to 9.5 μM by 4-fold dilution). The final concentration of DMSO in the assay is approximately 0.25%. After 48 hours, the assay plate is removed from the incubator and centrifuged at 250×g for 5 minutes. A portion of the resulting cell supernatant is then used to determine the amount of IL-4, IL-13 and IFNγ in each well. Cytokine measurements are made using human IL-4, IL-13 or IFNγ HTRF assay kits (CisBio) following the manufacturer's assay protocol. The concentrations and resulting effect values for tested compounds are plotted and the concentration of compound required for 50% effect (IC50) is determined with a four-parameter logistic dose response equation (E-WorkBook, ID Business Solutions Ltd.).
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 346.17
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)c(C(N)=O)nn4C(C)C)n2)CC1
InChIKey: DYJYQIBDYRRAPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as peptide substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.48, ALogP 2.26, HBA 9, HBD 2, PSA 124.08, QED 0.63
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5C[C@@H]6[C@H](C5)[C@@]6(CN)c5cnsn5)cnc34)ccc2n1
InChIKey: FDEOWWUAPLHCMU-ZPEBFHCDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.97, ALogP 2.37, HBA 10, HBD 2, PSA 127.32, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3[nH]c4c(C#N)cnn4c(=O)c3C(C)C)cn2)CC1
InChIKey: CFMUMBMZOKAIEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 405.46, ALogP 2.23, HBA 7, HBD 1, PSA 112.08, QED 0.67
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4ccc(F)c(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: KRSULARMICUWPV-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 606.83, ALogP 5.98, HBA 6, HBD 2, PSA 66.07, QED 0.4
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1cc2ccccc2o1
InChIKey: IAVFYUQINBVANV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 at 50 uM measured after 24 hrs by fluorometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 270.26, ALogP 3.41, HBA 3, HBD 2, PSA 68.26, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cccnc2)c1-c1nn[nH]n1
InChIKey: ZFKNEOQKUNISTF-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 302.32, ALogP 0.58, HBA 6, HBD 2, PSA 127.51, QED 0.73
Compound (SMILES): Cc1cncn1CCCNC(=O)N(CC1CCCCC1)c1ccc2nn(C)c(C)c2c1
InChIKey: NFVXFFBOQLXYBZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 422.58, ALogP 4.57, HBA 5, HBD 1, PSA 67.98, QED 0.57
Compound (SMILES): CN1CCCCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O
InChIKey: OEZDIWZBYPZSNL-LBRLCBGXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 727.13, ALogP 5.37, HBA 5, HBD 3, PSA 110.85, QED 0.34
Compound (SMILES): Clc1ccccc1Nc1nc(SCCc2ccccc2)nc2[nH]ncc12
InChIKey: CUSNHMCPYOPVNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 381.89, ALogP 5.08, HBA 5, HBD 2, PSA 66.49, QED 0.36
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)c1ccccc1
InChIKey: SEKYDTRVGNAEDZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal 31 residues truncated FTO (unknown origin) demethylase activity using m6A containing ssRNA as substrate incubated for 1 hr by LC-MS analysis
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 451.43, ALogP 4.92, HBA 6, HBD 3, PSA 105.09, QED 0.37
Compound (SMILES): O=C1NCCc2c(O)cccc21
InChIKey: CMNQIVHHHBBVSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 163.18, ALogP 0.68, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): CCc1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3CC)c2)c1.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]
InChIKey: BUPHEXKGSAADEG-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of HPSE (unknown origin) assessed as decrease in radioactivity using [35S] heparan sulfate as substrate by HPLC analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1269.34
Compound (SMILES): O=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cncc(C(=O)NCc4ccc(N5CCC5)nc4)n3)C2)O1
InChIKey: QZESCEDQGABOQF-RUZDIDTESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 523.96, ALogP 3.47, HBA 8, HBD 2, PSA 112.58, QED 0.52
Compound (SMILES): CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: MZEOSVPWMSEFPW-YVBCAIIASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 577.6, ALogP 3.2, HBA 7, HBD 3, PSA 109.36, QED 0.44
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2CN(C)C)c1
InChIKey: XQMGJAYSULGKLZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.5, ALogP 3.55, HBA 4, HBD 1, PSA 53.01, QED 0.73
Compound (SMILES): Oc1ccc2[nH]c3c(-c4c[nH]c5ccccc45)nccc3c2c1
InChIKey: AESLFLSZEVKRCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5AR (unknown origin) assessed as inhibition constant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 299.33, ALogP 4.57, HBA 2, HBD 3, PSA 64.7, QED 0.42
Compound (SMILES): Cc1ccc(C)c(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3O)C2=O)c1
InChIKey: YLTAACGAMYRNJR-PDGQHHTCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 396.47, ALogP 4.07, HBA 5, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)nc3)C2=O)cc1
InChIKey: POGQSYOBRNXNIG-OAQYLSRUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 547.56, ALogP 4.46, HBA 5, HBD 3, PSA 120.5, QED 0.42
Compound (SMILES): O=c1c2c([nH]c3ncnn13)CCC2
InChIKey: FXFOMFKXWFKHML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 176.18, ALogP -0.09, HBA 4, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCCCC2(CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)C1=O)C(=O)O
InChIKey: VXZBURQRHWMDJA-IGACTBKVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1024.19
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3ccccc3F)n2)cc1
InChIKey: FVLRCCWXYJYGBZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 10.01 nM (pChEMBL 8)
Descriptors: MW 312.3, ALogP 2.25, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(/C=C/C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PTBOGKGOTOBVQI-NTCAYCPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 468.6, ALogP 4.56, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3-c2ccn(C)n2)cc1Cl
InChIKey: KDUUQDKBHLSESC-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.8, ALogP 3.56, HBA 7, HBD 1, PSA 69.79, QED 0.61
Compound (SMILES): Fc1cc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2cc1Cl
InChIKey: APFHIGYPDALGOX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.87, ALogP 4.86, HBA 5, HBD 1, PSA 70.59, QED 0.52