lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: VFVHUHHWMKZGBX-BCLHNTNWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1720.02
Compound (SMILES): COC(=O)c1ccccc1NC(=O)[C@@H](NC(=O)c1cnc2c(n1)c(=O)[nH]c(=O)n2C)[C@@H](C)O
InChIKey: YVUJATOOBNWJDN-RNCFNFMXSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus ATCC 6538p sortase A incubated for 1 hr in presence of (Dabcyl-QALPETGEE-Edans substrate by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.42, ALogP -1.08, HBA 10, HBD 4, PSA 185.37, QED 0.33
Compound (SMILES): COC(=O)c1cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc(C(=O)OC)c1
InChIKey: ZYFRMHSVTFOVLD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 572.62, ALogP 6.63, HBA 7, HBD 1, PSA 99.76, QED 0.21
Compound (SMILES): Cc1ccc(=O)n(-c2ccc3[nH]c(CN)cc(=O)c3c2)c1
InChIKey: IFTOOFBQCVZZSU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 281.31, ALogP 1.45, HBA 4, HBD 2, PSA 80.88, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3nc4ccccc4o3)c1=O)COC2
InChIKey: AOIAKTDISZJQNS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 385.33, ALogP 0.59, HBA 8, HBD 3, PSA 143.89, QED 0.58
Compound (SMILES): CCn1ncc(-c2nc3c(S[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: YMPNWOPBPIAKPI-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 455.59, ALogP 2.67, HBA 9, HBD 0, PSA 90.96, QED 0.55
Compound (SMILES): COCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2C)CC1
InChIKey: STEOLKHAZSDTRK-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.58, ALogP 5.37, HBA 6, HBD 2, PSA 93.37, QED 0.43
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C
InChIKey: BAZWKFQIMWZNND-XRKRLSELSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 758.76, ALogP 4.54, HBA 10, HBD 5, PSA 223.04, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C)C(=O)O
InChIKey: OWSDZRKVENXTPU-JWNUYQQJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin 2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction relative to KCl-induced contraction
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1402.62
Compound (SMILES): OB1c2sccc2C=NN1Cc1ccccc1
InChIKey: HSTIRJHBTZBFIS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil Elastase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 242.11
Compound (SMILES): O=c1cc(NCCc2cccc(F)c2)[nH]c(=O)[nH]1
InChIKey: CHLMZAMGVRMHNF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 9.48 nM (pChEMBL 8.020000457763672)
Descriptors: MW 249.25, ALogP 0.86, HBA 3, HBD 3, PSA 77.75, QED 0.75
Compound (SMILES): N#Cc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3nccn3c2)C2CCC2)c(Cl)c1
InChIKey: YXIRCSRSTCMVMG-ZCERPGNRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.97, ALogP 6.72, HBA 4, HBD 1, PSA 78.39, QED 0.25
Compound (SMILES): CCCCCn1c(C)cc(=O)n2cc(-c3ccc(C)cc3)nc12
InChIKey: DIWBKBMXPOXBJC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 309.41, ALogP 3.97, HBA 4, HBD 0, PSA 39.3, QED 0.67
Compound (SMILES): CN1CCc2oc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2C1
InChIKey: NERPDBHPLXULHH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.47, ALogP 1.42, HBA 5, HBD 2, PSA 68.95, QED 0.83
Compound (SMILES): COc1ccc(C)c(Nc2ncc3c(n2)n([C@H]2CC[C@H](O)CC2)c(=O)n3C)c1
InChIKey: ILNPRPDZPMMPGU-HDJSIYSDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 383.45, ALogP 2.67, HBA 8, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): CCn1c(C)cc(C)c(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: XAVOBZXZQUWQKM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.55, ALogP 4.94, HBA 6, HBD 1, PSA 87.36, QED 0.51
Compound (SMILES): Cc1cccc(-n2c(=O)[nH]c3cc(C#N)c(N[C@@H]4CCCC[C@@H]4N)nc32)c1
InChIKey: JMGNDCFZDMKTJH-JKSUJKDBSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 362.44, ALogP 2.58, HBA 6, HBD 3, PSA 112.52, QED 0.66
Compound (SMILES): COCCCCOc1ccc(/C=N/NC(N)=S)cc1
InChIKey: NZFACTSTTRARGX-XNTDXEJSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.38, ALogP 1.66, HBA 4, HBD 2, PSA 68.87, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCc1nc2ccccc2s1
InChIKey: QHCBQJCRMBXMOX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.93, ALogP 6.48, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): Cc1nn(-c2cnc(OCC3(C)CC3)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: KNSUZJPYWJFPKZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based manual patch clamp electrophysiology method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.93, ALogP 3.25, HBA 7, HBD 1, PSA 103.18, QED 0.62
Compound (SMILES): O=C(Nc1nc2cc(-c3ccccc3)ccn2n1)c1cccc(Cl)c1
InChIKey: ASHYTWNEUPFIOA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 348.79, ALogP 4.3, HBA 4, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cc(Cl)cc(Cl)c2)s1
InChIKey: XFOCMFZFOPJMOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 397.71, ALogP 7.02, HBA 2, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): O=C(C1CC1)N1CCC[C@]12C(=O)Nc1ncc(-c3ccc4nccnc4c3)cc12
InChIKey: IDFNWMWUIBGXDM-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.43, ALogP 2.87, HBA 5, HBD 1, PSA 88.08, QED 0.73
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCSCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: OSZHJPUENJAJIV-HTRMGZLOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR stably expressed in CHOK1 cells by NFAT-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 976.62, ALogP -0.6, HBA 12, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): O=C(Nc1nc2cc(-c3ccc(F)cc3)ccn2n1)c1cccc(Cl)c1
InChIKey: HRKDSNSRUUKKIK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 366.78, ALogP 4.44, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1
InChIKey: UFEFXDFYMBQXID-SJORKVTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by automated electrophysiological patch clamp assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.44, ALogP 2.35, HBA 7, HBD 2, PSA 107.95, QED 0.71
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)c(F)c1
InChIKey: PFLVNYYIZYFWMD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 424.44, ALogP 3.96, HBA 7, HBD 3, PSA 122.64, QED 0.46
Compound (SMILES): CCOC(=O)CCCOc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4
InChIKey: OQZUVSMYHYAMRL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.59, ALogP 6.08, HBA 8, HBD 1, PSA 104.43, QED 0.16
Compound (SMILES): O=C(CC1CCN(C(=O)CCc2ccccc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: DQOARLAMFQDQNF-LJAQVGFWSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 528.65, ALogP 4.64, HBA 4, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2nc[nH]c2n1
InChIKey: OFRMASLPWOMYHN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of glioblastoma patient derived MPS1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.65, ALogP 3.99, HBA 10, HBD 4, PSA 145.36, QED 0.26
Compound (SMILES): NCc1ccccc1C1(O)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: OWRPMRXVCLYQME-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin/orphanin FQ from human nociceptin opioid receptor expressed in CHO cell membranes after 1 hr by microplate scintillation counting method
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 467.44, ALogP 6.06, HBA 3, HBD 2, PSA 49.49, QED 0.48
Compound (SMILES): COCCN(C[C@H](C)O)[C@H](c1ccccn1)[C@@H](c1ccccn1)N1C2CCC1CC(OC)C2
InChIKey: MYSLBZIWENVPOT-KCEZSJFESA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in CHO cells by IonWork high-throughput electrophysiology assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 454.62, ALogP 3.23, HBA 7, HBD 1, PSA 70.95, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCOCC5)cc4OC)ncc3c(=O)n3ccnc23)c1
InChIKey: OYWBIGVTDCEUEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type partial length human EGFR expressed in bacterial system by KINOMEscan assay
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 538.57, ALogP 3.14, HBA 11, HBD 2, PSA 127.91, QED 0.3
Compound (SMILES): Brc1ccc(Cn2c(Cn3ccnc3)nc3ccccc32)cc1
InChIKey: JPWVWOAGUCXZLR-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomes using NADPH as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by GC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 367.25, ALogP 4.09, HBA 4, HBD 0, PSA 35.64, QED 0.54
Compound (SMILES): O=C(Nc1nc(NCc2ccc(Cl)cc2)c2nc[nH]c2n1)c1ccccc1
InChIKey: AWCUPFZRRVAXMM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation at Tyr705 residue in human MDA-MB-231 cells by sandwich-ELISA
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 378.82, ALogP 3.87, HBA 5, HBD 3, PSA 95.59, QED 0.49
Compound (SMILES): S=c1cc(-c2ccc(Cl)cc2)oc2c1ccc1ccccc12
InChIKey: WVZZVKVSTUCHMC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 322.82, ALogP 6.64, HBA 2, HBD 0, PSA 13.14, QED 0.29
Compound (SMILES): NC(=O)c1ccc(-c2cncc(C(=O)O)c2)cc1
InChIKey: GYWRZUBPBRIHMV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 242.23, ALogP 1.55, HBA 3, HBD 2, PSA 93.28, QED 0.85
Compound (SMILES): CC(CO)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: HAFOQXZMRRFPEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 294.31, ALogP 1.66, HBA 5, HBD 2, PSA 94.18, QED 0.77
Compound (SMILES): COc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: GHEAUOAOBDTILP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.46, ALogP 3.11, HBA 6, HBD 1, PSA 82.28, QED 0.76
Compound (SMILES): Cn1c(=O)n(-c2cc(-c3cc(Cl)ccc3F)nc3[nH]ccc23)c2ccncc21
InChIKey: HESAPDRVFTXZTE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.81, ALogP 4.06, HBA 5, HBD 1, PSA 68.5, QED 0.49
Compound (SMILES): CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(F)c(F)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O
InChIKey: HWHRKUXLDXFZKY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a JFH1 NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 663.68, ALogP 5.54, HBA 7, HBD 2, PSA 134.5, QED 0.21
Compound (SMILES): Cc1ccc(NCc2c(-c3nnc(N4CCC(C(=O)NC5CCCCC5C)CC4)s3)cnn2C)nc1
InChIKey: FJGFWLNGWOUFRZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 508.7, ALogP 4.17, HBA 9, HBD 2, PSA 100.86, QED 0.49
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C2CCCC2)CC1
InChIKey: AXHMAORLSJFVEW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.95, ALogP 5.67, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: GTDJZMTZKRKADE-RTUAJXODSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1728.98
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: QABQGNKUVHFGFL-CYBMUJFWSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): Fc1cc(-c2cccc3nccn23)cc(F)c1Oc1nccc2occc12
InChIKey: DAYFKRZGFYQTIO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.32, ALogP 5.21, HBA 5, HBD 0, PSA 52.56, QED 0.44
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccccc4Cl)ccc3c2)SC1=S
InChIKey: UDEDBPOQIDGZFO-NUJZUDFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 599.13, ALogP 7.45, HBA 5, HBD 2, PSA 82.63, QED 0.14
Compound (SMILES): CN1CCC(O)(C#Cc2cccc(-c3c[nH]c4cnc(N)nc34)c2)C1=O
InChIKey: LKUCYUGJWBCGGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 347.38, ALogP 1.15, HBA 5, HBD 3, PSA 108.13, QED 0.57
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCC(F)(F)F
InChIKey: KZJHKOMTKKDZJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 382.41, ALogP 3.73, HBA 5, HBD 0, PSA 44, QED 0.67
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2o1
InChIKey: HGMWJYKOXGNUMR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 349.31, ALogP 3.85, HBA 4, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: SVZJKAXGIPHYOI-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP pre-incubated for 30 mins before addition of ZGP-pNA substrate by absorbance assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 381.38, ALogP 3.22, HBA 3, HBD 0, PSA 64.41, QED 0.82
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)[C@H](N)Cc2ccccc2)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: QCCWAGAJSDSGSH-XGKKZYCRSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 492.62, ALogP 3.4, HBA 6, HBD 2, PSA 107.72, QED 0.45
Compound (SMILES): COc1ccc(CN[C@@H](Cc2ccccc2)C(=O)O)cc1-c1cccc(Cl)c1
InChIKey: CBDSPCUCGKLXJH-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.89, ALogP 4.8, HBA 3, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccc(C(=O)O)cc2)cc1
InChIKey: HLVRJHPKILHOSC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 450.54, ALogP 4.59, HBA 7, HBD 1, PSA 107.2, QED 0.36
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(OC(F)(F)F)cc5)cc4)c12)CCC3
InChIKey: GUGMVTATMGSQCY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 467.45, ALogP 4.57, HBA 6, HBD 2, PSA 95.06, QED 0.45
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5cccnc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1cccnc1
InChIKey: FVCQAYIVXIVRSR-ONFDFNSZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 935.15, ALogP 10.06, HBA 10, HBD 2, PSA 150.38, QED 0.12
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1-c1ccccn1
InChIKey: SHJFYUNXDIIBIK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 461.61, ALogP 3.35, HBA 8, HBD 1, PSA 69.65, QED 0.62
Compound (SMILES): CO[C@H](C)[C@H](N)c1nc2cc(C(C)(C)C)ccc2[nH]1
InChIKey: PUKGWXVGTJQQCL-RNCFNFMXSA-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 by patch-clamp electrophysiology method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 261.37, ALogP 2.9, HBA 3, HBD 2, PSA 63.93, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: VPOHLDGHTIWBDX-NSSVMBABSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 4289.86
Compound (SMILES): CSCC[C@H](NC(=O)C(CCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(N)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VPJWCXJZJXEZNV-QYYSEODQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of Clostridium botulinum BoNT/A using N(K)-acetyl)-SNKTRIDEANQRATKML-carboxamide as substrate
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1072.22
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)cc1)C2=O
InChIKey: UVYVRAATXCFMQQ-KQWNVCNZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.52, ALogP 3.24, HBA 6, HBD 2, PSA 121.62, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)CP(=O)(O)O)[C@H]1N
InChIKey: ISUGAZWCZCYRGQ-HUKYDQBMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.25, ALogP -1.67, HBA 11, HBD 6, PSA 229.16, QED 0.29
Compound (SMILES): COc1c(OCCCCCCCBr)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: OKDOFRDWKVFNLC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.54, ALogP 8.08, HBA 6, HBD 1, PSA 78.13, QED 0.11
Compound (SMILES): COC(=O)c1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C
InChIKey: FQAAJFWBYKMHIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.57, ALogP 5.76, HBA 8, HBD 2, PSA 128.2, QED 0.24
Compound (SMILES): O=C(NC1CCCCC1)c1ccccc1OCc1ccccc1
InChIKey: KDQYEQMHLSVUQW-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 309.41, ALogP 4.33, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(C)ccc2o1
InChIKey: AWLAWBNOZKJSML-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.54, ALogP 5.79, HBA 6, HBD 1, PSA 83.73, QED 0.33
Compound (SMILES): CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CCC2)ccn1
InChIKey: YETZZHQMSOTJCW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.51, ALogP 3.17, HBA 7, HBD 1, PSA 106.84, QED 0.49
Compound (SMILES): O=C(CCc1csc(CCc2ccc(O)c(O)c2)n1)NO
InChIKey: SFEHKYUXDXCVOA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 561.8 nM (pChEMBL 6.25)
Descriptors: MW 308.36, ALogP 1.78, HBA 6, HBD 4, PSA 102.68, QED 0.37
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3nc(C)nc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: HPERXRPHIDEBBG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 528.32
Compound (SMILES): N#Cc1ccc2nc(-c3cncnc3C(F)(F)F)n(C3CC3)c2c1
InChIKey: ISEPXBYESNZGEK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.29, ALogP 3.72, HBA 5, HBD 0, PSA 67.39, QED 0.72
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3ccc(-c4ccc(N)cc4OC)cc3c2=O)c1
InChIKey: QBDAAIVUYJFOMZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.49, ALogP 3.91, HBA 7, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1
InChIKey: TXOCLFUBPUBFHJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 501.68, ALogP 4.67, HBA 7, HBD 0, PSA 53.96, QED 0.44
Compound (SMILES): COc1cccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c12
InChIKey: CZLSEABFCZWLAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.43, ALogP 4.47, HBA 4, HBD 3, PSA 70.42, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3S(N)(=O)=O)cc2)n[nH]1
InChIKey: IVYACETTWFJKQK-IAGOWNOFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by microbeta scintillation counting method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 470.56, ALogP 2.39, HBA 7, HBD 3, PSA 152.83, QED 0.47
Compound (SMILES): Cc1cc2c(cc1Cl)cc(C(=O)N[C@H](C)c1ccc(C(=O)O)cc1)n2C
InChIKey: LWSSZUOUUFDSFH-GFCCVEGCSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 370.84, ALogP 4.33, HBA 3, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): C=CCO/N=C1\C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC)[C@@H]2CC[C@@]1(C)C3
InChIKey: ZRWZKGCBMHCBPT-OMQAFMCTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 8607 nM (pChEMBL 5.070000171661377)
Descriptors: MW 401.59, ALogP 5.91, HBA 4, HBD 0, PSA 47.89, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: CFRPRAYFBZMMHU-BWJPDRPBSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1403.61
Compound (SMILES): CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VVLZBCCBJUEYTA-ASUUTKCKSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) using biotin-heparan sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 921.82, ALogP -8.87, HBA 23, HBD 13, PSA 482.93, QED 0.04
Compound (SMILES): COc1ncc(-c2cc(OCCCCNc3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F
InChIKey: UIKJHSLORQNEGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.5, ALogP 3.33, HBA 10, HBD 3, PSA 144.27, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc1F
InChIKey: DIPLFYSXCXQAEZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.45, ALogP 5.44, HBA 2, HBD 3, PSA 69.81, QED 0.43
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cccc(F)c2OC)CC1
InChIKey: XHEVQXMGJGSFMH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 479.52, ALogP 2.42, HBA 9, HBD 1, PSA 108.54, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCN=C=S)cc3F)nc2n1C1CCCC1
InChIKey: FPKVUHOVRYFYRM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.67, ALogP 5.13, HBA 8, HBD 2, PSA 104.51, QED 0.2
Compound (SMILES): CCCOc1ccc(NC(=O)C2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: LKWBBALGAFGEJR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 426.56, ALogP 3.63, HBA 5, HBD 2, PSA 87.32, QED 0.67
Compound (SMILES): O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
InChIKey: OSATXCGVOWUMIG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.59, ALogP 2.64, HBA 10, HBD 2, PSA 108.12, QED 0.44
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)[C@H]2C[C@@]3(O)[C@H](c4ccccc4)c4c(O)c(C=O)c(O)c(C=O)c4O[C@]3(C)C=C12
InChIKey: DKBMFDQBLQQAHO-URQYTMBUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by ELISA
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 490.6, ALogP 5.39, HBA 6, HBD 3, PSA 104.06, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N(C1=CC(=O)CCC1)c1ccc(Cl)cc1
InChIKey: FNLXCXRTMDGCOX-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Ovis aries
UniProt: O78749
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 321.8, ALogP 4.72, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(NC)ncnc32)C1
InChIKey: KSJXHYQHYJPCLP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 447.56, ALogP 4.63, HBA 7, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): COc1ncc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n2C)cn1
InChIKey: NXWYKXBJWDAUGL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based manual patch clamp electrophysiology method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 468.58, ALogP 3.91, HBA 7, HBD 1, PSA 103.18, QED 0.59
Compound (SMILES): Cc1cc2nccn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: KNEMNCXYOJXMIS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 379.42, ALogP 2.18, HBA 9, HBD 1, PSA 91.27, QED 0.59
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3(C)CC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1
InChIKey: CMXQXTSJKVBANJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 515.7, ALogP 4.84, HBA 7, HBD 0, PSA 53.96, QED 0.43
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2Cl)cc1
InChIKey: XEOHSKRBTKLXRC-OAHLLOKOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.84, ALogP 3.37, HBA 3, HBD 3, PSA 103.7, QED 0.61
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: RSEOXWPUDYEWFU-JTQLQIEISA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) after 4 hrs
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 362.36, ALogP 3.2, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: SIRNCVDOMIOFAK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6-his/FLAG tagged full length human recombinant HDAC1 (1 to 482 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 535.65, ALogP 4.55, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1
InChIKey: BZVHDUPNUTVWEY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 313.32, ALogP 5.56, HBA 3, HBD 0, PSA 78.97, QED 0.21
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cc(OC(F)F)cnc34)c(N3CCOCC3)cc2O1
InChIKey: DXMGHCDNGMJDDD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 459.45, ALogP 3.13, HBA 8, HBD 1, PSA 90.22, QED 0.63