lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CO)CNC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(OC)nc3)n[nH]2)C1
InChIKey: BFXPDORMGAUHQH-MWSTZMHHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta H350L mutant expressed in baculovirus-infected Sf21 cells assessed as reduction in production of ADP using 5-FAMKRREILSRRPpSYR-COOH peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 30 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.52, ALogP 2.38, HBA 7, HBD 4, PSA 138.46, QED 0.44
Compound (SMILES): N#CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: MFNUUSKORIZHNY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase incubated for 30 mins using fluorometric substrate 7-methoxy-4-trifluoromethylcoumarin in presence of NADPH cofactor mix by fluorometric assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 327.38, ALogP 4.97, HBA 3, HBD 2, PSA 64.25, QED 0.66
Compound (SMILES): Cc1ccc(CN2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: QWJMNPDDOAZFGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 478.67, ALogP 2.42, HBA 6, HBD 2, PSA 95.74, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NS(=O)(=O)c2ccc(F)cc2)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1
InChIKey: OZAAXWVOTLOTBE-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 866.97, ALogP 4.47, HBA 12, HBD 2, PSA 194.79, QED 0.15
Compound (SMILES): COc1c(Oc2ccc(Cl)c(F)c2C(=O)Nc2ccnc(C(N)=O)c2)ccc(OC(F)(F)F)c1F
InChIKey: YDCIIXAIQTZAJL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells applied electrical stimulus 10 Hz for 10 seconds measuring relaxation to the resting state followed by post stimulation by E-VIPR Assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 517.79, ALogP 5.06, HBA 6, HBD 2, PSA 112.77, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: CDVJLYDZKYPQJI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 582.62, ALogP 3.14, HBA 8, HBD 5, PSA 179.8, QED 0.14
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4ccccc4)cc(C)nc23)c1Cl
InChIKey: XXFPOXWEQFIXBD-DEOSSOPVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 584.53, ALogP 6, HBA 5, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCCCC1CO
InChIKey: PFCGTKRNMJTXQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.42, ALogP 2.2, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
InChIKey: FRDBOKZCEYIMRM-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 378.44, ALogP 3.24, HBA 7, HBD 2, PSA 93.96, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: ZDNHCUQBZWIOGL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 539.57, ALogP 6.55, HBA 5, HBD 3, PSA 112.24, QED 0.22
Compound (SMILES): CC(C)COc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: BFCAOMYRYULDBS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 385.46, ALogP 3.24, HBA 6, HBD 2, PSA 95.78, QED 0.82
Compound (SMILES): CNC(=O)c1n[nH]c2cc(-c3ccc(-n4ccccc4=O)cc3Cl)ccc12
InChIKey: WOJAANWEXSCVCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.82, ALogP 3.39, HBA 4, HBD 2, PSA 79.78, QED 0.57
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ATIRJPQVULGAOJ-DNDQWVHQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 3 hrs by HTRF assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1225.46
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1
InChIKey: KSHSNOKCQHFRAX-OCCSQVGLSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 416.43, ALogP 2.8, HBA 6, HBD 2, PSA 86, QED 0.68
Compound (SMILES): O=C(N[C@@H]1CCN(CC2CC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: IIDSHAJKXPUYSL-PZJWPPBQSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 > 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 522.56, ALogP 3.05, HBA 7, HBD 2, PSA 113.25, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCN)cc3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: CAIWEONUNYLADN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 489.5, ALogP 2.35, HBA 11, HBD 3, PSA 167.49, QED 0.22
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc(N[C@@H]5CCOC[C@@H]5N)cn4)n3)cc12
InChIKey: OALOIHPPRINPBM-DLBZAZTESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 462.52, ALogP 1.25, HBA 11, HBD 4, PSA 149.31, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1F)N1CCN(c2ccccn2)CC1
InChIKey: BDZFARBGYZRYRF-CIAFOILYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 345.35, ALogP 2.23, HBA 4, HBD 1, PSA 60.83, QED 0.69
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)nccc5[nH]4)c3n2)c1
InChIKey: GZQJFAHHMMDZJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.51, ALogP 4.84, HBA 7, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): Cc1sc(NC(=O)Cc2cccc(NS(C)(=O)=O)c2)nc1-c1c[nH]c2ncccc12
InChIKey: LEVKWDVMEOUOOQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.54, ALogP 3.55, HBA 6, HBD 3, PSA 116.84, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: BRZJGUCWMYTOQH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.36, ALogP 3.21, HBA 5, HBD 3, PSA 82.45, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)[C@H](C)Oc2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@@H]4C3=O)c2)cc1
InChIKey: ITUNJPYETJCQPB-CTOYSFNJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.48, ALogP 4.35, HBA 4, HBD 0, PSA 63.68, QED 0.42
Compound (SMILES): CC(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: WWTMTCJSIPXOAY-XFZXQQMTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.65, ALogP 3.87, HBA 6, HBD 3, PSA 111.99, QED 0.47
Compound (SMILES): O=C1C=CCC/C1=C\C=C\c1ccc(F)cc1
InChIKey: ZTVSZKAYYZEJGI-HNVWBLJASA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human BEL-7402/5-FU cells by colorimetric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 228.27, ALogP 3.68, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NNC(=O)COc1ccc(Br)cc1
InChIKey: GKXAVMITOMWEIS-KRXBUXKQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) assessed as reduction in PGH2 formation using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 407.22, ALogP 2.1, HBA 5, HBD 4, PSA 107.89, QED 0.35
Compound (SMILES): CC(C)(O)COc1ccc(C(F)(F)F)cc1-c1nnc2c(C(C)(C)C)nn(C[C@H]3CCCO3)c2n1
InChIKey: YJDDIPBLHYKZCF-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 expressed in mouse AtT20 cells assessed as activation of G-protein gated inwardly rectifying K+ channels measured every 2 sec for 2 mins by FLIPR membrane potential assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.53, ALogP 4.53, HBA 8, HBD 1, PSA 95.18, QED 0.54
Compound (SMILES): CCS(=O)(=O)C1CC2(CC(CNc3nc4cnc(-c5c(C)ncnc5C5CC5)nc4n([C@@H](C)C4CC4)c3=O)C2)C1
InChIKey: IXSJJZKNIGODLJ-QBZNRNCCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 563.73, ALogP 4.21, HBA 10, HBD 1, PSA 132.62, QED 0.41
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LJJKRUVHJIMSSR-WFKBQLLMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1395.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: CSTHZMDZEILVHF-TUSJDEFPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant N-terminal His-tagged human PTP1B (E2 to N321) expressed in Escherichia coli expression system assessed by dephosphorylation of substrate pNPP measured for 4 mins by plate reader analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 2483.77
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)COCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)(C)S)C(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIKey: ZTMMOBYAAOFOJA-QGAUDRBESA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by fluorescence polarization based competition assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 2108.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(CCNc2n[nH]c(=O)c3ccccc23)cc1
InChIKey: NJHNYGALLXVPJM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.9, ALogP 4.88, HBA 4, HBD 4, PSA 98.91, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2s1
InChIKey: OESBGPUASHCWCC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 383.26, ALogP 4.45, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: SUDVIJKGHSMHQM-QLCVBSLISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.56, ALogP 7.48, HBA 6, HBD 1, PSA 73.07, QED 0.28
Compound (SMILES): Cc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(C#N)cc1)CC2
InChIKey: SUZSYRIGRUHHBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.45, ALogP 4.86, HBA 6, HBD 1, PSA 91.97, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(-n2nnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: CKALEPDZKGMRIQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 332.32, ALogP 2, HBA 6, HBD 1, PSA 93.95, QED 0.61
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)Cc2ccc(O)cc2)cc1
InChIKey: OBWDJOVGBLJGIX-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 642.76, ALogP 5.07, HBA 7, HBD 4, PSA 134.16, QED 0.13
Compound (SMILES): O=C(CCl)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: JPVDFGYNLUBCSD-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.71, ALogP 4.87, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=[N+]([O-])CC(c1ccc(N2CCCCC2)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: UBADCCWDOFZBPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 425.53, ALogP 6.23, HBA 3, HBD 1, PSA 62.17, QED 0.29
Compound (SMILES): Cc1cc(OCCNC(=N)NC(=N)N)ccc1Cc1ccc(N)cc1
InChIKey: LCCWQAJGOLLZFG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.55, HBA 4, HBD 6, PSA 133.03, QED 0.21
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCOCC3)cc2)c[nH]1)c1ccc(Cl)cc1
InChIKey: BTQZAKFCYCVYSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 462.94, ALogP 4.2, HBA 5, HBD 3, PSA 98.93, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: FONGNFKPHNUKIJ-DYNIUFMISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 820.95, ALogP 6.67, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@@H](COP(=O)(O)O)N=[N+]=[N-]
InChIKey: NNDHCRGVTNXNJW-QZTJIDSGSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of recombinant human S1PL using RBM13 as fluorogenic substrate incubated for 1 hr
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.49, ALogP 5.62, HBA 4, HBD 3, PSA 135.75, QED 0.08
Compound (SMILES): CC(F)C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: HRCOHCZDXKMMIF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 600.64, ALogP 4.87, HBA 7, HBD 2, PSA 128.17, QED 0.28
Compound (SMILES): COc1cccc2cc(C(=O)NCCn3ccc(=O)c(OCc4ccccc4)c3C)oc12
InChIKey: PLDFFYHSGXJWHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 432.48, ALogP 3.92, HBA 6, HBD 1, PSA 82.7, QED 0.46
Compound (SMILES): COC(=O)Cn1cnc2cc(NC(=O)COCc3ccc(Cl)cc3)c(Oc3cccc(N(C)C)c3)cc2c1=O
InChIKey: VCNSMFROXOZHKW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 551, ALogP 4.24, HBA 9, HBD 1, PSA 111.99, QED 0.29
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1Cl
InChIKey: AVUSUAURDJVNBX-BZLMVBMKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 427.93, ALogP 7.29, HBA 1, HBD 2, PSA 53.09, QED 0.25
Compound (SMILES): CCCOc1ccccc1-c1nc2c(cnn2-c2ccc(Br)cc2)c(=O)[nH]1
InChIKey: ITHUDKYWNWMVEA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 425.29, ALogP 4.33, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(NC(=O)c3ccc(CN4CCCC4)cc3)ccc21
InChIKey: UNNVPNDNHYUETQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 530.07, ALogP 6.48, HBA 4, HBD 3, PSA 78.4, QED 0.24
Compound (SMILES): COc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
InChIKey: KBHPDJCNCCZDFQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 579.66, ALogP 4.53, HBA 7, HBD 5, PSA 151.47, QED 0.17
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CCCC2)n1
InChIKey: XIQVWHWRHMNJTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.43, ALogP 4.23, HBA 6, HBD 0, PSA 56.07, QED 0.52
Compound (SMILES): CC(C)Nc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: UUAZXZMLXPBEGD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 409.58, ALogP 2.95, HBA 7, HBD 1, PSA 60.42, QED 0.79
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: UNFVPHNQVGXPKU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.46, ALogP 4.69, HBA 9, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): O=C(NC1CCC1)c1cc2cccnc2n1-c1ccc(Cl)c(F)c1
InChIKey: JLMQXPWGLPEJIZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 343.79, ALogP 4.1, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FDGOGCVLTKRRTJ-XJWRJTOKSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potential preincubated for 5 mins followed by Ach stimulation by two electrode voltage-clamp assay
Measurement: IC50 = 5929 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1957.23
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: RGKCUUVVYKTRBH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 415.88, ALogP 3.7, HBA 6, HBD 2, PSA 87.83, QED 0.66
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OC(C)=O
InChIKey: OTVNMEHTSLGKMY-AATRIKPKSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 237.21, ALogP 1.87, HBA 5, HBD 0, PSA 78.67, QED 0.35
Compound (SMILES): C=C(C)[C@H]1CC[C@H](C)[C@H]2CCC(C(=O)O)=C[C@@H]21
InChIKey: JYYWWQXMXXNJSB-IGHBBLSQSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 234.34, ALogP 3.65, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: ISYAQTILUUADAF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 577.67, ALogP 6.08, HBA 7, HBD 4, PSA 127.51, QED 0.16
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(Cl)cc1)S(C)(=O)=O)[C@H](C)O
InChIKey: KHXPSTWVTQNXKC-WIZPFJGXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: Kd = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1677.45
Compound (SMILES): CCOC(=O)Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)s1
InChIKey: NGSKDPYEKMGCFD-LURJTMIESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using GSK3 peptide as substrate preincubated for 15 mins followed by ATP addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.28, ALogP -0.61, HBA 9, HBD 4, PSA 160.21, QED 0.44
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(=O)n(CC(=O)N4CCC(F)CC4)cnc3cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)c1
InChIKey: BCUWSFGSHPDVGA-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 655.65, ALogP 5.39, HBA 8, HBD 1, PSA 106, QED 0.23
Compound (SMILES): CN1C[C@@H](c2cccs2)[C@@]2(CSc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIKey: KBWYTYVXEYERNW-MHECFPHRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 21160 nM (pChEMBL 4.670000076293945)
Descriptors: MW 445.57, ALogP 4.57, HBA 6, HBD 0, PSA 54.45, QED 0.51
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1nc2ccccc2s1
InChIKey: ZGHYQRRPXRUMCT-VAWYXSNFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 4.4, HBA 5, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): Fc1ccc(Nc2nc(/C=C/c3ccccc3)nc3ccccc23)cc1F
InChIKey: PTQWEFLWEHZGJQ-JLHYYAGUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 359.38, ALogP 5.82, HBA 3, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: XMXGPYXAKPXYAB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.91, ALogP 5.74, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cc(-c2ccccc2)oc1=O
InChIKey: ZQNVMGKDQKLRHC-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.39, ALogP 3.69, HBA 4, HBD 1, PSA 64.24, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2cc(-c3ccncc3)ccc21
InChIKey: VCSPENKCPLFSJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 334.4, ALogP 3.94, HBA 4, HBD 0, PSA 51.96, QED 0.57
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN2CCC(N)C2)c1
InChIKey: ODWFZRFTEIZSQF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 3.3, HBA 7, HBD 2, PSA 97.27, QED 0.5
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: QTYBCXVLXNGYMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 326.74, ALogP 4.65, HBA 3, HBD 1, PSA 72.24, QED 0.56
Compound (SMILES): CC(C)N1Cc2c(ccc3[nH]ncc23)C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
InChIKey: JZRCTRTYYHNFMY-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 515.62, ALogP 3.45, HBA 4, HBD 3, PSA 113.67, QED 0.5
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1OC
InChIKey: BRDNIFQDWMRBEF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.51, ALogP 4.3, HBA 7, HBD 0, PSA 86.27, QED 0.42
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(C2)CN(c2cc(C)nc4ncnn24)C3)s1
InChIKey: IETFFDMVUYUGPT-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 9333 nM (pChEMBL 5.03000020980835)
Descriptors: MW 398.5, ALogP 1.56, HBA 9, HBD 1, PSA 91.55, QED 0.71
Compound (SMILES): Cc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1
InChIKey: REYVPGARPINGLW-UAPYVXQJSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 448.57, ALogP 4.2, HBA 6, HBD 3, PSA 100.01, QED 0.56
Compound (SMILES): COc1cccc2cc(N(C)c3ncnc4c3CCC4)ccc12
InChIKey: HWGCTULGTHQSNH-UHFFFAOYSA-N
Target: Tubulin beta-3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q13509
Assay: Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by SRB method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 305.38, ALogP 3.9, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cc(-c2ccc(F)cc2)on1
InChIKey: QLJVSIIJSDQSQC-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.46, ALogP 4.01, HBA 4, HBD 1, PSA 58.37, QED 0.88
Compound (SMILES): CC(=O)NCCNCc1ccc(NCc2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: ACJJUMPXTQMNJG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 4942 nM (pChEMBL 5.309999942779541)
Descriptors: MW 518.66, ALogP 5.95, HBA 5, HBD 3, PSA 86.18, QED 0.2
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(n1)N(C)c1sc(C)nc1C(=O)N3C)CN(C)CC2
InChIKey: YEIYMDXGPHGJPS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.56, ALogP 3.34, HBA 9, HBD 1, PSA 86.72, QED 0.65
Compound (SMILES): COC(=O)CCCN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: GICGUXZXGOXVAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.57, ALogP 4.28, HBA 8, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2nccc3ccccc23)n1
InChIKey: FKDNUEBNRIFBDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 373.42, ALogP 4.11, HBA 6, HBD 2, PSA 97.62, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)CSCC(=O)NCCC[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JQYCCCBAUAYIIV-SZZADWLNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 5080.88
Compound (SMILES): C[N+]1(C)CC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1.[Cl-]
InChIKey: AEIXVZIXMDQNMU-RXQWRGDBSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 2921 nM (pChEMBL 5.53000020980835)
Descriptors: MW 414.57, ALogP 5.3, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): CN(CCC(=O)Nc1ccc2c(c1)sc(=O)n2C)Cc1ccccc1
InChIKey: RQIPACZSSLDZKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.46, ALogP 3.06, HBA 5, HBD 1, PSA 54.34, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2ccc(-c3ccccc3)cc21
InChIKey: YQVVQGQXCWEFSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 333.41, ALogP 4.55, HBA 3, HBD 0, PSA 39.07, QED 0.55
Compound (SMILES): CNC(=O)C1CN(S(=O)(=O)c2ccc(I)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JVFMEABEATUNSQ-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 625.51, ALogP 2.77, HBA 5, HBD 1, PSA 103.86, QED 0.42
Compound (SMILES): N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: SQYICQFLEQDQHO-VQVTYTSYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 by TOGA assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 216.05
Compound (SMILES): CCCC[C@@H](Nc1nc(N)nc2cccnc12)C(=O)NC
InChIKey: JGQIHZSGGNDLQG-SNVBAGLBSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.36, ALogP 1.32, HBA 6, HBD 3, PSA 105.82, QED 0.74
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2C[C@@H](C)N(C)[C@@H](C)C2)n1
InChIKey: AMAKANBXHLCMHH-FVJLSDCUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 394.57, ALogP 3.22, HBA 6, HBD 0, PSA 48.39, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1
InChIKey: LFNJCNJHVNHNCB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 439.59, ALogP 4.37, HBA 6, HBD 2, PSA 83.72, QED 0.6
Compound (SMILES): Cc1cccc(C)c1C(=O)/C=C/CCc1ccccc1
InChIKey: VZEXWHQCEDANGR-VGOFMYFVSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 264.37, ALogP 4.68, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CCOC(=O)CNC(=O)NC1CC2CCC1C2
InChIKey: QXCLHWSMSDMSDM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 1579 nM (pChEMBL 5.800000190734863)
Descriptors: MW 240.3, ALogP 1.04, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2C[C@H](C)OC[C@@H]2CCO)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12
InChIKey: PLMHHBJXBHCBMU-ADLFWFRXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 491.95, ALogP 4.22, HBA 7, HBD 2, PSA 97.06, QED 0.49
Compound (SMILES): Nc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4cccc(C(=O)O)c4)c3)nn2)cc1
InChIKey: ZBQJXILHBDHMAS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K5
Assay: Inhibition of N-terminal His6-tagged recombinant human UCHL5 expressed in Escherichia coli BL21 (DE3) codon cells assessed as reduction in cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ub-Rho 110 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 414.42, ALogP 3.64, HBA 6, HBD 3, PSA 131.33, QED 0.41
Compound (SMILES): O=C(O)C1CCN(C(=O)c2ccc(Nc3cnc4cc(C(F)(F)F)ccc4n3)cc2)CC1
InChIKey: KBKRVRFLAIDJIK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR assessed by NADPH oxidation measured by spectrophotometric method
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.41, ALogP 4.33, HBA 5, HBD 2, PSA 95.42, QED 0.62
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(OC)CC3)nc12
InChIKey: AJALRWKUIRQDLA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.51, ALogP 2.78, HBA 7, HBD 1, PSA 76.16, QED 0.84
Compound (SMILES): Nc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: UIINVSMSRSFQES-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)cc1
InChIKey: KUSQDMOVNPUAGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 440.28