lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC1
InChIKey: POTBDGHOOGHHBA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 313.42, ALogP 3.75, HBA 1, HBD 0, PSA 20.08, QED 0.78
Compound (SMILES): O/N=c1\cc(-c2cc3ccccc3[nH]2)oc2ccccc12
InChIKey: GNISLYLQHRTGOI-XMHGGMMESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.3, ALogP 3.87, HBA 3, HBD 2, PSA 61.52, QED 0.41
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CCCCC2)c1
InChIKey: ZEINOPMORWVRRD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 353.51, ALogP 4.77, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3ccccc3C(C(F)(F)F)N2)CC1
InChIKey: UVIIBPXEFXJQAV-LPUMFNMISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 505.92, ALogP 4.64, HBA 5, HBD 2, PSA 83.38, QED 0.58
Compound (SMILES): CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: YDESBRPNQFQEGA-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 445.57, ALogP 3.42, HBA 5, HBD 3, PSA 83.85, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(CCc2cccc3cccnc23)cc1
InChIKey: HKFVJNSEFXUVJN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 292.34, ALogP 3.14, HBA 3, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)c(F)c2)CC1
InChIKey: MNSHFNBABLGNIT-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.57, ALogP 5.82, HBA 2, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1c(Br)cc(OC)c(OC)c1Br
InChIKey: FTAFLBDKDDVKGV-RKDXNWHRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 422.11, ALogP 3.97, HBA 4, HBD 0, PSA 44.76, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cc(N4CCOCC4)ncn3)c(F)c2)no1
InChIKey: ZDZGAMPETOPQHD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.48, ALogP 4.17, HBA 8, HBD 2, PSA 114.64, QED 0.59
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C(c3ccccc3)N3CCCC3)[nH]c(=O)c2s1
InChIKey: JHSCGTOSSCUERL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.5, ALogP 3.87, HBA 5, HBD 2, PSA 77.67, QED 0.55
Compound (SMILES): CCCCCCNC(=O)n1c(N)nc2ccccc21
InChIKey: ULRWTYPVGWJBCC-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 260.34, ALogP 2.76, HBA 4, HBD 2, PSA 72.94, QED 0.81
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1c[nH]cn1
InChIKey: URQCQEPGISTGDR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 336.42, ALogP 3.41, HBA 4, HBD 2, PSA 62.71, QED 0.59
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCC(O)CO)C(=O)N2
InChIKey: GIEDBGFYGHINFT-LCLDVOFVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin)
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 381.39, ALogP 1.56, HBA 7, HBD 4, PSA 112.41, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H]1O
InChIKey: IKMDGHJXSXJWPV-MQFIMZJJSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-1 expressed in Escherichia coli XL1 blue by competitive fluorescence polarization assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 680.71, ALogP 0.52, HBA 16, HBD 6, PSA 201.26, QED 0.13
Compound (SMILES): OCc1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1
InChIKey: KQICNGMWFFUGSX-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 258.71, ALogP 3.38, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): COc1cc(/C=C/c2cc(N3CCN(CCO)CC3)c3ccccc3[n+]2C)cc(OC)c1O.[I-]
InChIKey: AKUBORSYJSIBQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.56, ALogP 2.67, HBA 6, HBD 2, PSA 69.28, QED 0.54
Compound (SMILES): CCS(=O)(=O)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: JLGPAIMHGHXMTL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 302.74, ALogP 2.48, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCCCC1
InChIKey: HYDKADJRAFAPOF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 431.61, ALogP 3.44, HBA 6, HBD 2, PSA 63.58, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2)c(OC)c1
InChIKey: NRVPUHCHVDEJFH-KGENOOAVSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.51, ALogP 3.97, HBA 7, HBD 1, PSA 55.54, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(N)=O
InChIKey: SHJOTAYYSOIKMD-PDULFRILSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.47, ALogP 1.76, HBA 5, HBD 3, PSA 127.32, QED 0.6
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc(Cl)ccc23)n1
InChIKey: CTBDAPMROQIBKY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 244.69, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): c1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1
InChIKey: WZDSAEDQRWUJTE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 306.39, ALogP 1.36, HBA 7, HBD 0, PSA 50.72, QED 0.84
Compound (SMILES): CCCCCCCC1OC1C(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1
InChIKey: JGYPSIUZIQZSFE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L peincubated for 5 mins followed by Z-FR-MCA addition by spectrofluorimetric method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 527.44, ALogP 5.39, HBA 4, HBD 1, PSA 67.93, QED 0.18
Compound (SMILES): O=C(Nc1cccnc1)c1cccc(-c2cnc(-c3c[nH]c4ccccc34)[nH]2)c1
InChIKey: UFJMXZSKDQFGNB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-EVNLDAEFK peptide as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.42, ALogP 4.87, HBA 3, HBD 3, PSA 86.46, QED 0.42
Compound (SMILES): COc1ccc(C(F)(F)F)cc1COc1ccc(CCC(=O)O)cc1C
InChIKey: UUOBFCXKSUXTJS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.35, ALogP 4.62, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CC(C)N1CCN(CCCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: JQVTULFDKBHKEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.51, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HVFLRBFDTJSEGD-GKBXHDRSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 3458.8
Compound (SMILES): COc1ccc2c(Sc3cccc(C(=O)O)n3)c(C)n(-c3cnn(C)c3)c2c1
InChIKey: REWHUSNYVOKMSF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.46, ALogP 3.93, HBA 7, HBD 1, PSA 82.17, QED 0.55
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCC3CCCc4ccccc43)ccc21
InChIKey: WSBVZMDUDHTIBO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.58, ALogP 5.31, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): NCCn1c(C(=O)Nc2ccccc2)cc2sccc21
InChIKey: VEWCSDHHGSTPIR-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 285.37, ALogP 2.91, HBA 4, HBD 2, PSA 60.05, QED 0.77
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1
InChIKey: LSGNVZAEAAZOEH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 503.57, ALogP 4.15, HBA 7, HBD 3, PSA 127.82, QED 0.27
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)n12
InChIKey: ABIDBNFWUQWIAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 572.63, ALogP 3.65, HBA 11, HBD 1, PSA 151.54, QED 0.3
Compound (SMILES): CCN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WZCUZHMZOLSHJA-OAQYLSRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.43, ALogP 4.2, HBA 3, HBD 0, PSA 36.26, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KNILWRPNNZQVSM-STHRDQOLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 982.15, ALogP -4.06, HBA 15, HBD 13, PSA 402.53, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H]3CSSC[C@H](N[C@@H](CC(C)C)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](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC2=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)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@@H](C)O)C(=O)N3)C(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UMNQTBNJKUNGLZ-QUWXLVOKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 3982.63
Compound (SMILES): Cc1nc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)cc(N(C)C)n1
InChIKey: ZMWNZVPHESZOJV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 414.3, ALogP 4.84, HBA 6, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: VGQHMTSLJFXLBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human Myc-tagged TNNI3K autophosphorylation expressed in HEKMSR2 cells after 30 mins by DELFIA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.42, ALogP 2.78, HBA 8, HBD 3, PSA 139.15, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc3c(OCc4ccccc4)nn(-c4ccccn4)c3c2)cc1
InChIKey: DKDKSOCZJGJGDY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 449.51, ALogP 5.68, HBA 5, HBD 1, PSA 77.24, QED 0.33
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3cccc(C(N)=O)c3)CC2)nc2ccsc12
InChIKey: SYSSHRQNMMNEQX-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 L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 526.67, ALogP 5.58, HBA 8, HBD 3, PSA 125.95, QED 0.27
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
InChIKey: FTGAOPZDJRWUTG-FRSZACSASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.37, ALogP 2.39, HBA 7, HBD 3, PSA 95.04, QED 0.37
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)CC1
InChIKey: WDGCEXWXLYNQSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 448.39, ALogP 3.39, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=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](C)NC1=O
InChIKey: LPRUCOCZSJHJNR-OAYFZSQUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 901.04, ALogP -2.45, HBA 10, HBD 10, PSA 320.21, QED 0.07
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CCOCC1
InChIKey: IBAXTMXGXUKMSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.24, ALogP 3.59, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): COc1cc(CCC(=O)O)ccc1OCc1ccccc1SC(F)(F)F
InChIKey: HYMWZJABKYBGGK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1992 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.39, ALogP 4.9, HBA 4, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: HCULHXVLYCNDEI-QKRXBBJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 364.45, ALogP 2.82, HBA 6, HBD 1, PSA 82.62, QED 0.89
Compound (SMILES): Cc1cccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N3CN4CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CSCCC4=O)c1
InChIKey: LEHJRCDGBACHDX-WDMUSLQMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 2156.65
Compound (SMILES): c1cc(-c2nc3ccc(OCCCN4CCCC4)cc3o2)ccc1OCCCN1CCCC1
InChIKey: YMYJXFUPMPMETB-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.6, ALogP 5.22, HBA 6, HBD 0, PSA 50.97, QED 0.37
Compound (SMILES): COc1cc(CCN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1OCCSSCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VSRBQTZDUTXCJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 497.13, ALogP 4.59, HBA 7, HBD 2, PSA 67.95, QED 0.33
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)ccn1
InChIKey: ADZBMFGQQWPHMJ-YOEHRIQHSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus expression system using fluorescent-polyGT as substrate preincubated for 10 mins followed by substrate measured after 1 hr in presence of 18 uM ATP by LanthaScreen TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.49, ALogP 3.56, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)c(OC)c3)ncc2Cl)c1
InChIKey: XXLVLFLNUBHGRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 569.02, ALogP 5.69, HBA 8, HBD 4, PSA 134.34, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2OCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1OC
InChIKey: LLOQCTYTKLFIKI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 573.65, ALogP 4.2, HBA 10, HBD 1, PSA 109.2, QED 0.27
Compound (SMILES): COC(=O)/C=C/c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO
InChIKey: SUWNTOBZXIAHKB-CMDGGOBGSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.42, ALogP 2.56, HBA 7, HBD 2, PSA 103.26, QED 0.51
Compound (SMILES): O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O
InChIKey: VLPPPMQAGUVSRL-UMSFTDKQSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 599.73, ALogP 6.5, HBA 5, HBD 3, PSA 100.55, QED 0.09
Compound (SMILES): OC(c1ccccc1)c1cncnc1Nc1ccc(F)cc1
InChIKey: PFPJEJXRUPCTAD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 295.32, ALogP 3.44, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2cccnc2)CC1
InChIKey: BXUKYBNPCSXYEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.41, ALogP 3.5, HBA 5, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2cc(Br)ccc2c1
InChIKey: NPCKIKBZAYXMHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.5, ALogP 5.57, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CC(C)(C)n1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1
InChIKey: BTDDMUHPSLOMLQ-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.89, ALogP 3.1, HBA 7, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1
InChIKey: DYIRSNMPIZZNBK-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED in PRC2 complex (unknown origin) using H3K27me0 (21 to 44 residue) peptide as substrate by LC-MS analysis
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 369.41, ALogP 2.4, HBA 8, HBD 1, PSA 102.39, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3c(-c4ccc(N5CCN(C)CC5)cc4)n(C)c4nccc(Cl)c34)cc2)CC1
InChIKey: GSCAMEBUQMNORC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 557.14, ALogP 5.14, HBA 6, HBD 1, PSA 56.64, QED 0.37
Compound (SMILES): COc1ncccc1-c1c(C2CC2)c2c(n1C)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
InChIKey: VQOLKEMPAJVXHY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 (44 to 477 residues) (unknown origin) using acetyl-histone H4 as substrate after 35 mins by TR-FRET assay
Measurement: IC50 < 11 nM (pChEMBL 7.959000110626221)
Descriptors: MW 539.04, ALogP 6.04, HBA 7, HBD 0, PSA 77.55, QED 0.27
Compound (SMILES): CCOc1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1.Cl
InChIKey: HORXZIMCTDDEQS-UHDJGPCESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.42, ALogP 4.98, HBA 3, HBD 0, PSA 25.61, QED 0.61
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3cccnc3)c12
InChIKey: WQNBCUDCLHYXRM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.39, ALogP 4.63, HBA 4, HBD 2, PSA 79.12, QED 0.49
Compound (SMILES): CO[C@@]12CCC[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: RBHBHDMQEQBLQT-LTCOOKNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 301.39, ALogP 2.22, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cnccn1)B(O)O
InChIKey: JZTQMQRUMQSZRC-ROUUACIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.29
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: YZVGCOGDFKMVQC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(O)cc1)C(=O)O
InChIKey: GELHHLDBKJJPSS-FTNKSUMCSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 289.22, ALogP 0.46, HBA 5, HBD 5, PSA 141.08, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NCc1ccc2ccccc2c1
InChIKey: VZKRFCXDXQKYQL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 306.37, ALogP 3.88, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): Cc1nnc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)s1
InChIKey: TXHBWQABUBILJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.95, ALogP 5, HBA 7, HBD 3, PSA 87.65, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(C#N)cc1)n2CCN1CCOCC1
InChIKey: XHZVBTGVNXFDQW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 455.56, ALogP 4.3, HBA 7, HBD 0, PSA 80.11, QED 0.41
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NC/C=C/CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1
InChIKey: AIBTZGIRNIYBBE-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 539.46, ALogP 5.23, HBA 5, HBD 2, PSA 87.9, QED 0.38
Compound (SMILES): Cc1cc(-c2ccoc2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: DKUQJFPELDXTEG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.45, ALogP 4.13, HBA 4, HBD 1, PSA 75.02, QED 0.76
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2ccc(S(N)(=O)=O)cc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: UXVCWYPLDGLEHH-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 641.07, ALogP 3.74, HBA 9, HBD 4, PSA 173.76, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccoc4)cc3n2)C[C@H](C)O1
InChIKey: QNSAHCOQIWDQOU-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 3562 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.5, ALogP 3.4, HBA 8, HBD 0, PSA 63.86, QED 0.67
Compound (SMILES): c1ccc(CCOc2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc1
InChIKey: UPGXKGJITNCYST-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.44, ALogP 4.1, HBA 5, HBD 2, PSA 75.72, QED 0.49
Compound (SMILES): OCc1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1
InChIKey: RODZNGYLSLUAMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 407.48, ALogP 4.56, HBA 6, HBD 2, PSA 75.34, QED 0.43
Compound (SMILES): CCC(=O)Nc1cc(Nc2n[nH]c3ccccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: GJXLTDYVVAFRPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 3.66, HBA 6, HBD 3, PSA 85.52, QED 0.5
Compound (SMILES): Cc1ccc(Oc2ccc(N3CCC[C@H]3CC(=O)O)cc2)cc1
InChIKey: YGNWANUNGJNBAM-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 311.38, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)CN(C)C)c1O
InChIKey: ODWSQJFSWAAPLX-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.97, ALogP 3.39, HBA 5, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: BYSPZQONSLKQKS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 454.33, ALogP 4.24, HBA 8, HBD 1, PSA 106.31, QED 0.36
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCN(S(C)(=O)=O)CC4)c3)c2c1
InChIKey: HJDKAQTXEXFQQG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 415.52, ALogP 2.49, HBA 6, HBD 1, PSA 91.42, QED 0.69
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: SGXILMMYXOSMCZ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 413.51, ALogP 4.91, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21
InChIKey: VERSLSAMPJEQIQ-DPMMWBKBSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein probe based spectrofluorimetric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.44, ALogP 4.1, HBA 5, HBD 3, PSA 118.69, QED 0.51
Compound (SMILES): O=C(c1ccccc1O)n1nc(Nc2ccccc2)cc1-c1ccccc1O
InChIKey: CADYKNKPEWDIGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition measured after 2 mins by enzyme-immunoassay
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 371.4, ALogP 4.39, HBA 6, HBD 3, PSA 87.38, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(-n3cc(CNCC4CCCCC4)c4ccccc43)ccn2)c1
InChIKey: BDOPTJCWJMOEHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A3
Assay: Allosteric inhibition of recombinant human N-terminal GST-tagged WNK1 catalytic domain (1 to 491 residues) expressed in baculovirus expression system using fluorescein-labeled OSR1 peptide as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 425.58, ALogP 6.37, HBA 4, HBD 1, PSA 39.08, QED 0.37
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: RUCUMAJZZYCVKB-QABJIJTISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of full-length mouse 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.57, ALogP 4, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IYOQRDPWABOLLS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MCF-7 MX cells assessed as reduction in Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs up to 120 mins by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.44, ALogP 5.05, HBA 4, HBD 2, PSA 101.34, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)Oc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2)cc1
InChIKey: WTURSDNIJCLTQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 43610 nM (pChEMBL 4.360000133514404)
Descriptors: MW 487.49, ALogP 3.51, HBA 8, HBD 1, PSA 134.49, QED 0.23
Compound (SMILES): CC(C)n1nc(-c2cc(-c3ccc(F)cc3)on2)c(C(N)=O)c1N
InChIKey: WCQRMJCBKZRKHJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 329.33, ALogP 2.61, HBA 6, HBD 2, PSA 112.96, QED 0.76
Compound (SMILES): Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)c1C
InChIKey: ORYKSMJPUQPUSH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 464.6, ALogP 4.45, HBA 8, HBD 3, PSA 111.72, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc(N)nc3[nH]cc(C#N)c23)cc1
InChIKey: PASZHMUXXHIBCC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.36, ALogP 1.45, HBA 6, HBD 3, PSA 137.55, QED 0.67
Compound (SMILES): COc1ccc(CCC2=NN(CCCN)C(=O)N(Cc3ccc4ccccc4c3)c3ccccc32)cc1.Cl
InChIKey: ADWGTQPYCZTWQM-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.62, ALogP 5.98, HBA 4, HBD 1, PSA 71.16, QED 0.31
Compound (SMILES): CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: PUPDDGGPDGOPOG-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 334.86, ALogP 2.18, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): C[N+](C)(C)CCCc1ccc2ccoc2c1.O=C[O-]
InChIKey: GEIVTQXEOAEKFQ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 218.32, ALogP 3.07, HBA 1, HBD 0, PSA 13.14, QED 0.72
Compound (SMILES): C=CC(=O)N1C[C@@H](Nc2ncnc3[nH]ccc23)CC[C@H]1C
InChIKey: CBRJPFGIXUFMTM-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 2478 nM (pChEMBL 5.605999946594238)
Descriptors: MW 285.35, ALogP 1.94, HBA 4, HBD 2, PSA 73.91, QED 0.85