lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncsc1-c1ccc(CNC[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
InChIKey: XZCRXMQLBGTUFP-GNOPPAGOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 884.16, ALogP 6.94, HBA 11, HBD 6, PSA 197.24, QED 0.03
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2sc3ccc(Br)cc3c2c1
InChIKey: IIQBKJBKLUHFEO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.14, ALogP 5.04, HBA 2, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)CCC(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: UZGZJJYPTHPTIC-IBGZPJMESA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 586.64, ALogP 5.65, HBA 8, HBD 3, PSA 118.13, QED 0.23
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cn1
InChIKey: XWGZXLXHMOZVDZ-XHNVNVPESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 26093 nM (pChEMBL 4.579999923706055)
Descriptors: MW 566.6, ALogP 5.29, HBA 9, HBD 2, PSA 126.64, QED 0.26
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: ZNTUPWYUEKJXBK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 453.63, ALogP 7.02, HBA 4, HBD 3, PSA 79.62, QED 0.18
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H]4CCCC[C@H]4N)n(C)n3)n2)c1
InChIKey: DEYILQIXALFSOO-MSOLQXFVSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 4237 nM (pChEMBL 5.369999885559082)
Descriptors: MW 419.53, ALogP 3.24, HBA 7, HBD 3, PSA 110.75, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CCCN1CCN(C(=O)C=C)CC1)C(=O)N(c1cc(OC)cc(OC)c1)C2
InChIKey: ROJGUOQTMJJWMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 = 2408 nM (pChEMBL 5.619999885559082)
Descriptors: MW 626.72, ALogP 4.03, HBA 9, HBD 2, PSA 132.47, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H]4CCCNC4)n(C)n3)n2)c1
InChIKey: SUOCOHZLBGRVQJ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.51, ALogP 2.72, HBA 7, HBD 3, PSA 96.76, QED 0.6
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN)n(C)n3)n2)c1
InChIKey: GNMGBKSHAODYOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 1.93, HBA 7, HBD 3, PSA 110.75, QED 0.62
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WQIJZAKGCNFGON-XVVGXHFPSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 12 mins by SPE-MS analysis
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1690.91
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QRWXYMDYBFXIBT-HBILRMSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 153.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIKey: HAUBKMWJXJVTIJ-KRWDZBQOSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 419.53, ALogP 3.06, HBA 7, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCN(C(=O)OCCN4CCOCC4)CC3)ncn2)s1
InChIKey: UVMSVIJGLODSFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) using Try-2 as substrate by FRET analysis
Measurement: IC50 = 0.179 nM (pChEMBL 9.75)
Descriptors: MW 587.11, ALogP 3.48, HBA 11, HBD 2, PSA 125.05, QED 0.41
Compound (SMILES): c1cc(-c2ccc(Oc3ccc(CN4CCCCC4)nc3)nc2)[nH]n1
InChIKey: AYLUHNPNKNWVIS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by microfluidic patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.41, ALogP 3.64, HBA 5, HBD 1, PSA 66.93, QED 0.77
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIKey: YSXTUEZRGJAGSO-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.33, ALogP 2.28, HBA 4, HBD 2, PSA 84.08, QED 0.72
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)nn1C
InChIKey: NYTCMUCQWMBSST-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in IL-3 stimulated mouse BaF3-TEL/SYK cells
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 459.48, ALogP 3.46, HBA 7, HBD 2, PSA 87.97, QED 0.56
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCOc2ccc(F)cc2CN1C#N
InChIKey: OZCGFUYWRSIHLJ-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate incubated for 60 mins
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 585.46, ALogP 5.09, HBA 6, HBD 0, PSA 86.11, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MHHFGMQWVKXUNK-DPJHMGRTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Agonist activity at rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs by cAMP assay
Measurement: EC50 = 0.926 nM (pChEMBL 9.029999732971191)
Descriptors: MW 3978.41
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5cccc(OC)c5oc4=O)cs3)c(=O)oc12
InChIKey: XNWVIUHTVGWXHD-CCVNUDIWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 503.54, ALogP 5.27, HBA 10, HBD 1, PSA 116.16, QED 0.18
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: RNZUOLCQMZAVRT-OBURBEGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccnc(c1)OC/C=C\CN2
InChIKey: HWAJPBLFIVLBGO-ARJAWSKDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.39, ALogP 2.11, HBA 7, HBD 3, PSA 101.06, QED 0.72
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: SVADXQXVQIZUOT-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of biotinylated thalidomide binding to CRBN (40 to 442 residues) (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 819.85, ALogP 4.13, HBA 12, HBD 4, PSA 210.51, QED 0.06
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccco3)[nH]c2n1
InChIKey: PDIXDOVKNZZYKW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 281.32, ALogP 2.74, HBA 5, HBD 2, PSA 93.62, QED 0.57
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN4CCCC4)n(C)n3)n2)c1
InChIKey: KZOHGZGDDWDRSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.06, HBA 7, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccc(Cl)cc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: AKXIVJCSIJJLPI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 7152 nM (pChEMBL 5.150000095367432)
Descriptors: MW 807.33, ALogP 8.88, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZLIIZOMJAUACIT-BEJXXSQMSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of C-terminal 10-His tagged human recombinant HGFA (Gln36 to Ser655 residues) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 791.94, ALogP 3.01, HBA 9, HBD 8, PSA 233.28, QED 0.03
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: IPUZYKPNUVTROY-WVASAAKCSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1822.03
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(C#N)c(c2)OC/C=C\CN3)CC1
InChIKey: QHBNTQCVLLJAGG-FQPHQLLOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 546.68, ALogP 3.2, HBA 9, HBD 4, PSA 144.3, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCN(CCc2ccc4c(c2)COC4=O)C3)cc1F
InChIKey: AMJYDFFNPACSTJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells incubated for 2 to 5 mins by Manual patch clamp assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.46, ALogP 4.64, HBA 4, HBD 0, PSA 53.33, QED 0.59
Compound (SMILES): Cn1cc2cc(-c3cc4[nH]nc(C5CC5)c4n(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: QEASMQZYZCGOSA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 447.45, ALogP 4.75, HBA 6, HBD 1, PSA 77.73, QED 0.42
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1cc(C#N)cc(c1)OC/C=C\CN2
InChIKey: YPCHDIQOJDQWRM-ARJAWSKDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.41, ALogP 2.59, HBA 7, HBD 3, PSA 111.96, QED 0.7
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCN1CCN(CCc2ccccc2)CC1
InChIKey: YIOBCHKISJTZEW-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.65, ALogP 4.35, HBA 4, HBD 1, PSA 40.51, QED 0.48
Compound (SMILES): Cc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: VBVHDZOBKFZHJY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at alpha1A-adrenoceptor (unknown origin) expressed in HEK293T cells assessed as fluorescence intensity measured after 30 mins by IP-one homogeneous time-resolved fluorescence assay
Measurement: EC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 214.27, ALogP 2.63, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)cc4)CC[C@@H]32)N1
InChIKey: MXIJXDUPULMKIE-ICSRJNTNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.45, ALogP 3.22, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C/C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NEQGCINBAXAQKD-QJLKIGBLSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of N-terminal Met/6His tagged human recombinant matriptase catalytic domain (Gly596 to Val855 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 718.88, ALogP 2.33, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): O=C(c1ccccc1Cl)c1cccn1CCCCO
InChIKey: AYACEWYRYXNVGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 277.75, ALogP 3.15, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: AHMBAEHJPBDUFA-OUDXUNEISA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 24.79 nM (pChEMBL 7.610000133514404)
Descriptors: MW 563.62, ALogP 4.92, HBA 9, HBD 3, PSA 133.98, QED 0.24
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(F)c(c2)OC/C=C\CN3)CC1
InChIKey: FWXIWEQAGQKYSB-LXAIDMBKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 539.66, ALogP 3.47, HBA 8, HBD 4, PSA 120.51, QED 0.38
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: URQWXPADGFSHHA-NLYZGASSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 391.45, ALogP 2.71, HBA 5, HBD 1, PSA 92.83, QED 0.81
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)sc(C)c1C
InChIKey: AEFDQIPDJODTMO-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of GST-tagged human PP5 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.53, ALogP 4.59, HBA 10, HBD 1, PSA 120.35, QED 0.31
Compound (SMILES): Nc1ccc(CNC(=O)c2cccn2Cc2ccc(F)cc2)cc1
InChIKey: RLGPKFFBUDSPHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 3.19, HBA 3, HBD 2, PSA 60.05, QED 0.71
Compound (SMILES): Cc1cccc2c1OCC=C2c1c[nH]cn1
InChIKey: GCEYEOYPGNNFON-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at alpha1A-adrenoceptor (unknown origin) expressed in HEK293T cells assessed as fluorescence intensity measured after 30 mins by IP-one homogeneous time-resolved fluorescence assay
Measurement: EC50 = 29.84 nM (pChEMBL 7.53000020980835)
Descriptors: MW 212.25, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CN(C(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: BDSQVYWAMBOWIL-NZQKXSOJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate incubated for 60 mins
Measurement: Ki = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 590.15, ALogP 4.83, HBA 7, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): O=P1(O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIKey: JEHUZVBIUCAMRZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Binding affinity at human GPR84 expressed in HEK293 cells assessed as dissociation constant measured upto 60 mins
Measurement: Kd = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 348.29, ALogP 5.53, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N(C)C)cn2)c2ncn(C)c2n1
InChIKey: VDAREBZGZZDSKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 428.46, ALogP 3.18, HBA 9, HBD 1, PSA 121.85, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2C(=O)c2ccccc2)cc1
InChIKey: KLCFTQKXTMMGNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 3.26, HBA 4, HBD 0, PSA 56.14, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2nccc(-c3c[nH]nc3-c3cccc(OC)c3)n2)c1
InChIKey: HQJXPHWMPXUYHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 442.48, ALogP 4.42, HBA 7, HBD 3, PSA 114.05, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3nccc(NC4CCNCC4)c3n2)cn1
InChIKey: XTBIJHLCFOXCAB-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of human MINK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.38, ALogP 3.87, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): CCN(CC)CCOC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl
InChIKey: PMJDNXZCUXYUDO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 channel (unknown origin) at resting state at -120 mV conditioning pulse by voltage clamp electrophysiological recording
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.46, ALogP 4.79, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccncc2)cc1
InChIKey: APNNPXNFLOJVDO-VMPITWQZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.41, ALogP 2.06, HBA 4, HBD 3, PSA 83.12, QED 0.39
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2cccc(N)c2)cn1
InChIKey: NCGOROUZONSZHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 613.61, ALogP 6.21, HBA 10, HBD 2, PSA 143.09, QED 0.2
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CO)C4CCCCC4)n(C)n3)n2)c1
InChIKey: OZVOIWOMHPQTAD-JOCHJYFZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.57, ALogP 3.91, HBA 7, HBD 3, PSA 104.96, QED 0.51
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: WLDNKWUBLPJCPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of recombinant human DPP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 761.94, ALogP 2.66, HBA 8, HBD 6, PSA 162.16, QED 0.1
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2c(-c3cc[nH]n3)cnc3[nH]ccc23)CC1
InChIKey: GSGLYMQCWYULCK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(F)cc1
InChIKey: SDIIOKMAQAQRQY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragments 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET-based analysis
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.41, ALogP 3.75, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1Cl
InChIKey: SXGLKAJWKHWEPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.94, ALogP 4.71, HBA 5, HBD 1, PSA 57.28, QED 0.5
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)C
InChIKey: MLENSVLSIBWDTQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 expressed in HEK293 cells co-expressing NF-kappaB/AP-1 inducible SEAP reporter gene measured for 24 hrs by colorimetric analysis
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.42, ALogP 3.75, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(CCN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccccc4NC(=O)C=C)nc32)cc1
InChIKey: NOZQNRBLSPCZJQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 619.68, ALogP 5.68, HBA 8, HBD 3, PSA 138.02, QED 0.17
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCOCCOC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7ccc(F)cc7C6)(C5)C3)C4)cccc12
InChIKey: WFCLJELYXOZXJF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of recombinant human DPP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 707.87, ALogP 4.29, HBA 8, HBD 3, PSA 129.31, QED 0.22
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HDKZJMGFRSXWSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by patch clamp analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.62, ALogP 5.9, HBA 6, HBD 0, PSA 66.88, QED 0.3
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(F)cc(-c2ccccc2)cc1Cl)C(=O)O
InChIKey: CPLSKPXBSSVARR-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.9, ALogP 2.18, HBA 6, HBD 4, PSA 146.18, QED 0.29
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(O)cc1
InChIKey: HDTBYABTJXGAHX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragments 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET-based analysis
Measurement: IC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 398.42, ALogP 3.32, HBA 6, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: ZNLHQQDRJSHUDJ-JXMROGBWSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1657 nM (pChEMBL 5.78000020980835)
Descriptors: MW 338.41, ALogP 2.06, HBA 4, HBD 3, PSA 83.12, QED 0.39
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OS(=O)(=O)c1ccccc1C
InChIKey: FWZXLBLAODSAKH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PAPR1 (unknown origin) assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 516.37, ALogP 4.18, HBA 6, HBD 2, PSA 124.37, QED 0.37
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1
InChIKey: YFTKJBZLQYMRLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.37, HBA 8, HBD 2, PSA 122.51, QED 0.63
Compound (SMILES): CC(c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: DRNLTPZVKYHLED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 508.59, ALogP 4.05, HBA 10, HBD 2, PSA 137.63, QED 0.35
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: KTAAIKREGSDHNS-WIOPSUGQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate incubated for 60 mins
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 584.12, ALogP 4.77, HBA 6, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1
InChIKey: JZUSRQXPNDSYKD-SORWWPGSSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 53.17 nM (pChEMBL 7.269999980926514)
Descriptors: MW 553.6, ALogP 5.44, HBA 8, HBD 2, PSA 122.23, QED 0.26
Compound (SMILES): C[C@@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cc(Cl)cnc12
InChIKey: VJANIOXYVBRDKG-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(Cc5ccc(NC6CN(CCCF)C6)cc5)CC4)nn3)CC2)cc1Cl
InChIKey: YYSOVURNYFNXBO-OZIXAUCHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor N-terminal domain (unknown origin) assessed as dissociation constant by Biolayer interferometric analysis
Measurement: Kd = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 660.24, ALogP 6.04, HBA 8, HBD 2, PSA 106.41, QED 0.24
Compound (SMILES): CCc1cc(C#N)ncc1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: GGWHPICSCBXWON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 400.45, ALogP 2.68, HBA 10, HBD 2, PSA 134.46, QED 0.52
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C/CCCN2
InChIKey: PFBFUNWWEQQNQB-GQCTYLIASA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.47, ALogP 3.08, HBA 7, HBD 4, PSA 114.19, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCOCC1
InChIKey: GLKYGVDXWJUOFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by patch clamp analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.46, ALogP 4.28, HBA 6, HBD 0, PSA 72.87, QED 0.43
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CO)n(C)n3)n2)c1
InChIKey: RDZUOEOCBZLODC-AWEZNQCLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 3551 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.45, ALogP 2.35, HBA 7, HBD 3, PSA 104.96, QED 0.61
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(F)cccc1Cl)C(=O)O
InChIKey: BWOKYFQNZCEABS-NSHDSACASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.8, ALogP 0.52, HBA 6, HBD 4, PSA 146.18, QED 0.43
Compound (SMILES): COc1cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)cc(OC)c1
InChIKey: YLCFOHVAOBLAIK-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.53, ALogP 2.46, HBA 9, HBD 2, PSA 106.43, QED 0.51
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(Cl)cc1
InChIKey: CSKNRMPMCKDQJQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragments 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET-based analysis
Measurement: IC50 = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 416.87, ALogP 4.26, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)nn2)c2ncn(C)c2n1
InChIKey: ZLZPLFCWNAIVRT-CALCHBBNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged recombinant human JAK3 (795 to 1124 residues) expressed in Sf21 cells using polyGT as substrate incubated for 45 mins in presence of ATP by Topcount method
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 484.57, ALogP 3.4, HBA 11, HBD 1, PSA 120.91, QED 0.45
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ncnc4cc(OC)c(OC)cc34)c(-c3cccc(OC)c3)n2)C1
InChIKey: GLXWISPNCBRJLS-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 485.54, ALogP 4.15, HBA 8, HBD 0, PSA 91.6, QED 0.36
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WDMOCZYSSHJQAY-JIMVDJGHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): O=C(c1ccccc1Cl)c1cccn1Cc1cccc(O)c1
InChIKey: FXFPKHYMEYTHQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.77, ALogP 4.13, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): CC(c1cnn(Cc2ccccc2)c(=O)c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: QCAHZLSFHRMPBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.57, ALogP 4.8, HBA 9, HBD 2, PSA 124.74, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1
InChIKey: DNOTZRLHOVNCJM-GXDHUFHOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 359.43, ALogP 2.23, HBA 5, HBD 2, PSA 101.62, QED 0.82
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1noc(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: GCVYFXYBQCKHCH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of C-terminal nanoluc-tagged NSD2 PWWP1 domain (208 to 396 residues) in human U2OS cells incubated for 2 hrs by NanoBRET target engagement assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.51, ALogP 4.94, HBA 5, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: LYUYYIGCZIZIGF-UNBDJWOASA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP assessed as biliary excretion of bile salts by membrane vesicle assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 544.66, ALogP 4.7, HBA 5, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: MBWYNWFRYBXJBJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(C)cc4)cs3)c(=O)oc12
InChIKey: NWWZQJHHKFBMCI-MFKUBSTISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 419.51, ALogP 5.46, HBA 7, HBD 1, PSA 76.72, QED 0.26
Compound (SMILES): CC(=O)OCCCCn1cccc1C(=O)NCc1ccccc1
InChIKey: JDVCOXZZGSHIQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.76, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MNPXBUYCRCAADV-DCDZALELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 367.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccncc3[nH]2)cc1
InChIKey: VCLVJEOEQLBTEN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.41, ALogP 2.14, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): CCOCC1(COCC)CCC(c2n[nH]cc2CN(C)CCNC)CC1
InChIKey: SPEGERVLTUWZPA-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of N-terminal FLAG tagged human PRMT4 (2 to end residues) expressed in FreeStyle 293-F cells using SAM and rHistone H3.1 as substrate preincubated for 60 mins followed by substrate addition and measured after 40 mins by Topcount reader based analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 366.55, ALogP 2.78, HBA 5, HBD 2, PSA 62.41, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4c(C)cccc4NC(=O)C=C)nc32)cc1
InChIKey: OFJRNMLTWRKNGP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 619.68, ALogP 5.94, HBA 8, HBD 3, PSA 138.02, QED 0.18
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: VMYVVCYJUSYWIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed inhibition of recombinant human AChE expressed in HEK293 cells assessed as dissociation constant using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 391.52, ALogP 4.21, HBA 3, HBD 2, PSA 57.36, QED 0.63
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN4CCCCC4)n(C)n3)n2)c1
InChIKey: ZJQVUAXWKIGORE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 433.56, ALogP 3.45, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AIAPZNJOJFJSQR-GZXHTMMISA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of N-terminal Met/6His tagged human recombinant matriptase catalytic domain (Gly596 to Val855 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 793.95, ALogP 3.23, HBA 9, HBD 8, PSA 233.28, QED 0.04
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccn(C2CC2)c1=O
InChIKey: JJZLDWBCAMPSMG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 449.51, ALogP 3.09, HBA 8, HBD 1, PSA 99.75, QED 0.62
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)NCC1(Nc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: GQBLHGZROHWTLF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from monoclonal KOR (unknown origin) expressed in HEK cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 560.79, ALogP 6.36, HBA 4, HBD 2, PSA 47.61, QED 0.24