lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCOC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: NRKSASLEEBOMDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 preincubated for 15 mins followed by arachidonic acid/2-OG substrate addition after 5 mins by ADHP probe-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 4.75, HBA 5, HBD 3, PSA 99.62, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1
InChIKey: JFOVPCDRUFAOGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.37, ALogP 2.2, HBA 6, HBD 1, PSA 140.68, QED 0.41
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: GZXZUNKHWMIJBH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4ccsc4n3)CC2)cc1
InChIKey: KYRCDPFFMCLNFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 541.68, ALogP 6.23, HBA 9, HBD 1, PSA 100.37, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1
InChIKey: GMLLOWVABPADNX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.54, ALogP 1.45, HBA 10, HBD 1, PSA 137.71, QED 0.45
Compound (SMILES): COc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
InChIKey: UTDNMHFLZJFPPY-LZYBPNLTSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 268.28, ALogP 2.21, HBA 6, HBD 1, PSA 72.01, QED 0.45
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ccsc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: GRXSJFATZNFEHW-JTQLQIEISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide or diclofenac as substrates
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.85, ALogP 4.59, HBA 5, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): CN1CCC[C@@H](Nc2cnn(C)c(=O)c2Cl)C1
InChIKey: LEPPHANDICKARV-MRVPVSSYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 256.74, ALogP 0.94, HBA 5, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@@H]2CCNC2)cc1
InChIKey: ZPIXRPPZFQFTJS-LJQANCHMSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 505.64, ALogP 5.21, HBA 7, HBD 2, PSA 73.75, QED 0.31
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2cnc[nH]2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: TVXMYCKSHCNJMA-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 13880 nM (pChEMBL 4.860000133514404)
Descriptors: MW 431.5, ALogP 2.88, HBA 5, HBD 3, PSA 110.68, QED 0.29
Compound (SMILES): CCCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: ZQAJMKNVQVOICB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 225.27, ALogP 1.24, HBA 3, HBD 0, PSA 54.45, QED 0.76
Compound (SMILES): CCc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
InChIKey: ZUCRVTBTGIZZTG-KMDXXIMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.64, ALogP 3.21, HBA 6, HBD 0, PSA 53.32, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Cl)cccc32)cc1
InChIKey: HIHZSQVRMUGQDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase-related protein 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O75493
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 11 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.88, ALogP 1.63, HBA 5, HBD 4, PSA 125.68, QED 0.45
Compound (SMILES): CSCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: ZGSZPKXLKCQHJL-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 20280 nM (pChEMBL 4.690000057220459)
Descriptors: MW 425.55, ALogP 3.67, HBA 5, HBD 2, PSA 82, QED 0.36
Compound (SMILES): O=C1NCCn2cc(-c3ccnc(NC4CCOCC4)n3)cc21
InChIKey: XDGNKNAACCOKKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 313.36, ALogP 1.28, HBA 6, HBD 2, PSA 81.07, QED 0.89
Compound (SMILES): CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1
InChIKey: KNRONZUHGXIQLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 363.39, ALogP 0.84, HBA 9, HBD 2, PSA 128.91, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: UVSHDNWWLSZUKJ-XDJLRNHBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3988.67
Compound (SMILES): c1ccc(CNCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)nc1
InChIKey: SIMHCJVBDXBOGC-ZWXJPIIXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.69, ALogP 5.36, HBA 5, HBD 2, PSA 53.08, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VEFOOJXXEWBHRI-BRWQPZTMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 964.14, ALogP -0.72, HBA 10, HBD 10, PSA 297.35, QED 0.07
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: NJRWPPALOPUYTN-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 573.54, ALogP 4.47, HBA 9, HBD 3, PSA 163.84, QED 0.12
Compound (SMILES): Cn1cc(C2=C(c3cccc4cc(CN)ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: BLYAGPCWZUKSNN-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 381.44, ALogP 3.36, HBA 4, HBD 2, PSA 77.12, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: RUBZNQFRBGEBLL-NVXWUHKLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.5, ALogP 3.32, HBA 7, HBD 0, PSA 87.7, QED 0.66
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: KNTRIIJGIFKPED-XMZRARIVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)ccc1N1CCOCC1
InChIKey: JJRJKCCMGSERLB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human His-tagged PDGFRbeta (558 to 1106 residues) expressed in baculovirus by ELISA
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 442.52, ALogP 4.72, HBA 5, HBD 3, PSA 95.17, QED 0.42
Compound (SMILES): COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1
InChIKey: FCNQMDSJHADDFT-WNSKOXEYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from N terminal maltose binding protein tagged human mineralocorticoid receptor LBD (726 to 984 residues) expressed in baculovirus infected high five cells after 8 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.45, ALogP 5.36, HBA 5, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc2N1
InChIKey: DEKJLYJRFGCPNK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 466.54, ALogP 2.59, HBA 7, HBD 3, PSA 103.37, QED 0.43
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@H](O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: CAYKXAFYYYAPJS-ONGXEEELSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.22, ALogP 0.66, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): O=C1COc2c(N3CCCNCC3)ccc(O)c2N1
InChIKey: VKZILFVYTKXRFT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 263.3, ALogP 0.52, HBA 5, HBD 3, PSA 73.83, QED 0.64
Compound (SMILES): c1csc(COC2CCNC2)n1
InChIKey: BNHTVWFUKJBIGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human recombinant muscarinic M2 receptor co-expressed with Galphaqi5-HA in African green monkey COS7 cells assessed as IP accumulation after 2 hrs in presence of myo-[3H]inositol by liquid scintillation counting method
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 184.26, ALogP 1.02, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FZCYFFOFHSYNET-KXEQMSFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1043.2
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFZUZFZNFMUNAS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 BD1 (67 to 152 residues) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 14500 nM (pChEMBL 4.839000225067139)
Descriptors: MW 469.55, ALogP 2.89, HBA 7, HBD 0, PSA 70.79, QED 0.42
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: YCGXHEJETHPGPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 362.52, ALogP 4.31, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4ccccc4OC)CC3)ccn2n1
InChIKey: HSTZLQFEUGWBDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 452.56, ALogP 3.5, HBA 8, HBD 0, PSA 68.54, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1
InChIKey: DMNINFHJFPFPIZ-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of recombinant human GST-tagged GRK1 expressed in baculovirus infected fall armyworm Sf9 cells after 60 mins by LanthaScreen eu kinase binding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 494.48, ALogP 4.29, HBA 7, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: QUIWHXQETADMGN-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 at -80 mV holding potential by HPLC analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.52, ALogP 4.35, HBA 6, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: XTJBTJMEXZEGIF-XIKOKIGWSA-N
Target: A disintegrin-like and metallopeptidase (Reprolysin type) with thrombospondin type 1 motif, 5 (Aggrecanase-2) (SINGLE PROTEIN), Rattus norvegicus
UniProt: G3V673
Assay: Shift AlphaScreen Assay : The AlphaScreen Assay is modified to include the testing of inhibitors against ADAMTS-5 in the presence of 50% Lewis rat plasma in order to determine the effects of plasma protein binding on inhibitor potency. The ratio between the IC50 of the inhibitor against ADAMTS-5 in 50% Lewis rat plasma versus the IC50 of the inhibitor in buffer is calculated and is described as the plasma shift of the inhibitor. The assay is completed in the same manner using 10 nM ADAMTS-5 instead of 2.1 nM. A similar assay is used with dog ADAMTS-4 in the presence of 25% dog plasma.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.4, ALogP 2.38, HBA 3, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1C#N
InChIKey: ILEUVDWYQJSKJA-ABAIWWIYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.38, ALogP 1.71, HBA 8, HBD 2, PSA 138.98, QED 0.82
Compound (SMILES): CNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: ZMHXVAQNZDUNOG-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.91, ALogP 4.27, HBA 4, HBD 2, PSA 63.13, QED 0.48
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCOC2)cc1F
InChIKey: CUKXCYUCHNHBBC-SNVBAGLBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of Nav1.7 in adult mouse DRG neurons assessed as inhibition of fast-inactivating TTX-sensitive sodium currents
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.9, ALogP 3.57, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CCCCCCCC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: OVONKBKXQANZTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 preincubated for 15 mins followed by arachidonic acid/2-OG substrate addition after 5 mins by ADHP probe-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 4, HBA 4, HBD 3, PSA 90.39, QED 0.5
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1C(F)(F)F
InChIKey: LVWLTSURGUEURL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.32, ALogP 4.61, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): NC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: OZNZDDRIRCWDJE-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 1.79, HBA 5, HBD 3, PSA 125.09, QED 0.35
Compound (SMILES): Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
InChIKey: WXJJMJBXWVJLTL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 242.27, ALogP 3.77, HBA 3, HBD 0, PSA 43.35, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: YRWTURPBKJMNJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.5, ALogP 1.42, HBA 5, HBD 3, PSA 107.77, QED 0.65
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIKey: FNVRQJZWEFVUOH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase X, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30837
Assay: Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia coli TunerDE3 assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 344.39, ALogP 3.03, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-URZJWIJPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from guinea pig brain membrane sigma 1 receptor incubated for 120 mins
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: JSXWUVARLKOUGN-HZPDHXFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 358.48, ALogP 4.84, HBA 4, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)COc1ccc(OCc2ccccc2SC(F)(F)F)cc1
InChIKey: IUVYUNWSUUYMFV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 358.34, ALogP 4.34, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: MRUBACKMRWNERJ-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using AMMC as substrate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.32, ALogP 3.23, HBA 6, HBD 2, PSA 112.7, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DXKQQTYKXIZRRJ-ODKVGLBFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1729.03
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: BACLDMMYPZYTOW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 499.53, ALogP 6.32, HBA 4, HBD 0, PSA 48, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(NS(N)(=O)=O)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: BBVAVNCXSXTXAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.5, ALogP 1.41, HBA 7, HBD 3, PSA 161.21, QED 0.51
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(OCCCCSc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: CTRJWUNIPJHDHH-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of APMA-activated recombinant human MMP-10 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.58, ALogP 3.29, HBA 8, HBD 3, PSA 125.65, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: BEOLWJVNPROZQJ-AQSKNYQYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs in presence of 0.1% BSA by FRET assay
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 2081.61
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2C1)OCO3.[I-]
InChIKey: CCAVELLKNATYAJ-UHFFFAOYSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 206.26, ALogP 1.55, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: LNFRMPJWRZFBPR-KJYTXNCISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 470.62, ALogP 3.44, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): c1ccc(CCN(CCc2ccccc2)CC2CCC2)cc1
InChIKey: UVVSMIXHWCSTBL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 293.45, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CC1=NN(C(=O)CF)C(c2ccccc2O)C1
InChIKey: OFJYTRDQYZMGFR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.25, ALogP 2.01, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): CC1=NN(C(=O)C(F)(F)F)C(c2ccccc2O)C1
InChIKey: OIXFQXIRKGZEEB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 272.23, ALogP 2.6, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N2N=C(C)CC2c2ccccc2O)cc1
InChIKey: NQBNYOCODRLZNQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA method
Measurement: IC50 = 24950 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.35, ALogP 3.36, HBA 4, HBD 1, PSA 62.13, QED 0.95
Compound (SMILES): CC1=NN(C(=O)c2ccc(F)cc2)C(c2ccccc2O)C1
InChIKey: PZDDLABIQXWSJK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA method
Measurement: IC50 = 29810 nM (pChEMBL 4.53000020980835)
Descriptors: MW 298.32, ALogP 3.49, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC1=NN(C(=O)CCl)C(c2cc(Br)ccc2O)C1
InChIKey: XWTDBKYHGYCFPW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 331.6, ALogP 3.04, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): CC1=NN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C(c2cc(Br)ccc2O)C1
InChIKey: NCLLULMXYMMBRN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 463.28, ALogP 4.69, HBA 4, HBD 1, PSA 69.97, QED 0.72
Compound (SMILES): Cc1cc(C)n(Cc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)n1
InChIKey: MOIDOKIWQFHOPB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by QPatch assay
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 486.64, ALogP 5.15, HBA 6, HBD 1, PSA 69.04, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: RHKXSSLIDHBJJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of substrate measured after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.89, ALogP 5.65, HBA 3, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): O=C(CO[N+](=O)[O-])N1N=C(c2ccc(F)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: IZJGLXLLLUFYQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of substrate measured after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.31, ALogP 2.62, HBA 7, HBD 0, PSA 128.18, QED 0.55
Compound (SMILES): CC(=O)c1ccc(NCC(=O)N2N=C(c3ccccc3)CC2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SOUWQCNGEBHJRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of substrate measured after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.48, ALogP 4.59, HBA 6, HBD 1, PSA 104.91, QED 0.33
Compound (SMILES): CC(=O)c1ccc(NCC(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IDXCLYNESCMNJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of substrate measured after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.47, ALogP 4.73, HBA 6, HBD 1, PSA 104.91, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIKey: ABAIIOYUVSMSNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of substrate measured after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.38, ALogP 3.25, HBA 5, HBD 1, PSA 104.91, QED 0.66
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): CCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: KFIJYBXSQREASD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 355.43, ALogP 3.46, HBA 5, HBD 1, PSA 51.16, QED 0.91
Compound (SMILES): CCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: WWLFCQLHCAEMAP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.46, ALogP 3.85, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: RZLZELGICQMPFL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 383.49, ALogP 4.24, HBA 5, HBD 1, PSA 51.16, QED 0.76
Compound (SMILES): CCCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: JKAFEYNVKSARQQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 397.52, ALogP 4.63, HBA 5, HBD 1, PSA 51.16, QED 0.69
Compound (SMILES): CCCCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3C1C2
InChIKey: ACIKAIVCJBOQAN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.54, ALogP 5.02, HBA 5, HBD 1, PSA 51.16, QED 0.62
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OCCCO)c(OC)c3CN1CC2
InChIKey: BTJSYOUOQORWBA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.46, ALogP 2.83, HBA 6, HBD 2, PSA 71.39, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(OCC4CC4)c(OC)c3CN1CC2
InChIKey: NLTDKVOJLVQOQL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 381.47, ALogP 3.85, HBA 5, HBD 1, PSA 51.16, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)C(C)N(Cc1cccc(O)c1OC)CC2
InChIKey: YNWOXNVJEXAREA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 329.4, ALogP 3.23, HBA 5, HBD 2, PSA 62.16, QED 0.9
Compound (SMILES): COc1cc(CCN(C)Cc2cccc(O)c2OC)ccc1O
InChIKey: MOZKRTYYLZZUTA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.39, ALogP 2.79, HBA 5, HBD 2, PSA 62.16, QED 0.82
Compound (SMILES): CCN(CCc1ccc(O)c(OC)c1)Cc1cccc(O)c1OC
InChIKey: GNLGMKYJFCVWMG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 1811 nM (pChEMBL 5.739999771118164)
Descriptors: MW 331.41, ALogP 3.18, HBA 5, HBD 2, PSA 62.16, QED 0.78
Compound (SMILES): COc1ccc(Cc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: LAAKNHUNTOXIMB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 321.34, ALogP 2.46, HBA 7, HBD 0, PSA 78.86, QED 0.56
Compound (SMILES): COc1ccccc1Cc1nnc(Cn2nnc3ccccc32)o1
InChIKey: FJQNETHFGJPMRI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 321.34, ALogP 2.46, HBA 7, HBD 0, PSA 78.86, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: SASRISAEXWXIIH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 336.31, ALogP 2.36, HBA 8, HBD 0, PSA 112.77, QED 0.41
Compound (SMILES): Brc1cccc(-c2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: OPHHQBKXQLULEF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 356.18, ALogP 3.29, HBA 6, HBD 0, PSA 69.63, QED 0.56
Compound (SMILES): Brc1ccc(-c2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: XCFWDENFHWMITC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.18, ALogP 3.29, HBA 6, HBD 0, PSA 69.63, QED 0.56
Compound (SMILES): Clc1cccc(-c2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: AGWZVRONIZYXLI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.73, ALogP 3.18, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): Fc1cccc(-c2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: QWBJKJYRENUAPX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 295.28, ALogP 2.67, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): COc1cccc(-c2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: DPJRJDSCQSRKQR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 307.31, ALogP 2.54, HBA 7, HBD 0, PSA 78.86, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: BEMYRHHOOHHPTJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 307.31, ALogP 2.54, HBA 7, HBD 0, PSA 78.86, QED 0.58
Compound (SMILES): COc1ccccc1-c1nnc(Cn2nnc3ccccc32)o1
InChIKey: KZXXSCXVIJIQBX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 307.31, ALogP 2.54, HBA 7, HBD 0, PSA 78.86, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: FOBUYDAEAIXYIP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.28, ALogP 2.44, HBA 8, HBD 0, PSA 112.77, QED 0.42
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: BFRXPUWFFUXTML-QQAODYGRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 16190 nM (pChEMBL 4.789999961853027)
Descriptors: MW 645.93, ALogP 8.58, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XOISDXOOPFKPPH-GNKHBCFJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 25140 nM (pChEMBL 4.599999904632568)
Descriptors: MW 714.82, ALogP 9.02, HBA 5, HBD 1, PSA 81.7, QED 0.17
Compound (SMILES): CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: BZDICYRSPZNHNV-LGSBFBEMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 556.78, ALogP 7.35, HBA 5, HBD 1, PSA 89.9, QED 0.29
Compound (SMILES): CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: BFRXPUWFFUXTML-HJPICNELSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 645.93, ALogP 8.58, HBA 5, HBD 1, PSA 81.7, QED 0.26
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GGBRDAUMUXSKBB-PUZBIQRQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 625.67, ALogP 7.78, HBA 5, HBD 1, PSA 89.9, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XOISDXOOPFKPPH-RVKVHZCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 714.82, ALogP 9.02, HBA 5, HBD 1, PSA 81.7, QED 0.17
Compound (SMILES): CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C(C)O)c1
InChIKey: CVTKWETVTROPAY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Reversible inhibition of NLRP3 in LPS activated human monocytes after 30 mins by ELISA analysis in presence of ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 438.98, ALogP 5.15, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C(C)(C)O)c1
InChIKey: YRSBLSHMKVQWHP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Reversible inhibition of NLRP3 in LPS activated human monocytes after 30 mins by ELISA analysis in presence of ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453, ALogP 5.32, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C2CO2)ccc1F
InChIKey: LRYSPAYPTLSCTF-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Irreversible inhibition of GSTO 1-1 in LPS activated human monocytes after 30 mins by ELISA analysis in presence of ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.51, ALogP 4.65, HBA 4, HBD 2, PSA 87.8, QED 0.67
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc(C2CO2)ccc1F
InChIKey: LEXAJVGXNOYXDE-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Irreversible inhibition of GSTO 1-1 in LPS activated human monocytes after 30 mins by ELISA analysis in presence of ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.47, ALogP 3.38, HBA 4, HBD 2, PSA 87.8, QED 0.75
Compound (SMILES): C=C1C(=O)C[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIKey: UIMHJAOZYISGTJ-GUFJNQJFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS stimulated human THP1 cells assessed as reduction in IL1beta release after 2 hrs by ELISA analysis
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 246.35, ALogP 3.43, HBA 2, HBD 0, PSA 29.6, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nn(C3CCOCC3)cc2C(N)=O)cc1
InChIKey: GUZHLPAZMODXTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.43, ALogP 1.48, HBA 7, HBD 2, PSA 116.31, QED 0.83
Compound (SMILES): O=c1[nH]ccc(NC2CCOCC2)c1-c1nc2ccccc2[nH]1
InChIKey: HBRHDDZHTWVOFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 310.36, ALogP 2.51, HBA 4, HBD 3, PSA 82.8, QED 0.69