lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HJMAXNXTRYYRCZ-QPVXHZIJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1812.13
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CC[C@@H](O)C4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: UCWFGTHMIDAVDE-HNAYVOBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 582.71, ALogP 3.02, HBA 9, HBD 3, PSA 144.83, QED 0.37
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCO[C@]2(CCOC2)C1
InChIKey: ILILGGPBJCSIFA-NHCUHLMSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.53, ALogP 3.54, HBA 6, HBD 1, PSA 52.61, QED 0.74
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.58, ALogP 3.77, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): Cc1nnn(C2CCN(CCN(C)C)CC2)c1-c1cccc(Oc2cc(Br)ccc2Br)n1
InChIKey: RSOZHLZHAXOEGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 BD2 expressed in bacterial expression system assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 564.33, ALogP 5.16, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZUWVCRLPWWEGRD-LBVTXTQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 405.54, ALogP 4.62, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCCNC(=O)c2ccc(C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c1=O
InChIKey: FITGZTYFRGZHAG-LICLKQGHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to NLuc human A3 adenosine receptor expressed in HEK293-A cells in presence of 1 uM MRS1220 by NanoBRET binding assay
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1192.21
Compound (SMILES): O=C(O)c1c[nH]c(=S)[nH]c1=O
InChIKey: XKHWTDCFQVKNHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human N-terminal His6-tagged KDM4D (M1 to G373 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 172.16, ALogP 0.13, HBA 3, HBD 3, PSA 85.95, QED 0.53
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: PCKSOAZIMLQBHU-QUSUUWNGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1888.23
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(N)=O)ncc4F)cc3n2)CC1
InChIKey: DDPAPPCCQQJSAP-JOCHJYFZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 424.48, ALogP 2.56, HBA 7, HBD 3, PSA 117.26, QED 0.58
Compound (SMILES): CCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MKKYCVDHNWHQPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 min followed by forskolin stimulation and further incubated for 30 mins in presence of NECA by alphascreen LANCE assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 671.76, ALogP 3.18, HBA 10, HBD 3, PSA 213.78, QED 0.08
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIKey: RUENPJLKDXSHQQ-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ccc4F)cc3n2)CC1
InChIKey: LUWQTRGZKXLDSO-AREMUKBSSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 465.57, ALogP 3.9, HBA 7, HBD 2, PSA 73.75, QED 0.59
Compound (SMILES): O=C(NCc1cc2cc(Cl)c3oc(=O)[nH]c(=O)c3c2o1)c1cnn2cccnc12
InChIKey: JKCVONQFTQGXCW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells assessed as NF-kappaB reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 411.76, ALogP 1.85, HBA 8, HBD 2, PSA 135.5, QED 0.46
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]1CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VNKGTZHAAMHYKK-HBLZZUKZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1984.32
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5c(c4)C=CS(=O)(=O)O5)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CMDJJRDLUGCOEH-BHIYHBOVSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 503.49, ALogP 0.23, HBA 12, HBD 2, PSA 167.63, QED 0.44
Compound (SMILES): O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2F)CC1
InChIKey: UWMKZOSESQVNAA-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in CALD patient-derived human fibroblast assessed as reduction of C26:0 VLCFA synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIKey: PXCDKWAUSFFTCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of ERN1 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 15650 nM (pChEMBL 4.800000190734863)
Descriptors: MW 538.63, ALogP 4.45, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): NCCOCCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
InChIKey: XTAYRTOFKVNHSI-WWVMWJLHSA-N
Target: C-X-C motif chemokine 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P02778
Assay: Binding affinity to human CXCL10 assessed as dissociation constant incubated for 3 mins by surface plasmon resonance analysis
Measurement: Kd = 19540 nM (pChEMBL 4.710000038146973)
Descriptors: MW 1209.95
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: SJPRZPOIXMISSI-PDXWSVEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse HN9.10 cells by radioligand binding assay
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 774.15, ALogP 4, HBA 7, HBD 5, PSA 174.17, QED 0.16
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ULIOUSXOKNOZQV-ZJZGAYNASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant C-terminal 10His-tagged human coagulation factor 10a (Leu24 to Lys488 residues) expressed in baculovirus infected Sf9 insect cells using Bz-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 1714 nM (pChEMBL 5.769999980926514)
Descriptors: MW 685.85, ALogP 0.83, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccnc(N)c3)c12
InChIKey: MOYYMSNZEWQWQJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) by ADP hunter plus assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 255.28, ALogP 1.92, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CCCNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: CWLJQCPGPBYWFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1AR (unknown origin)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 289.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KRFHNLIBCDSPTA-ODPSWQPZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha2beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1352.53
Compound (SMILES): O=C(CSc1ncc(C(=O)O)c(=O)[nH]1)c1ccccc1
InChIKey: NAHGGWKCMVAKPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human N-terminal His6-tagged KDM4D (M1 to G373 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by Alphascreen assay
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 290.3, ALogP 1.44, HBA 5, HBD 2, PSA 100.12, QED 0.49
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccccc4)c3n2)cn1)NO
InChIKey: VBNFLAWTBQKDRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 419.49, ALogP 3.82, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: WOELGNYRXZQOPS-NOZRDPDXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor (unknown origin)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 419.62, ALogP 3.65, HBA 5, HBD 2, PSA 53.08, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: IWSNQHXPYYMOLJ-MLCQCVOFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant C-terminal 10His-tagged human coagulation factor 10a (Leu24 to Lys488 residues) expressed in baculovirus infected Sf9 insect cells using Bz-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 2048 nM (pChEMBL 5.690000057220459)
Descriptors: MW 671.83, ALogP 0.44, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)Cc2cccc(-c3ccc(Cl)cc3)c2)=C(C)C1=O
InChIKey: FJBPSCVGHZASPG-LJVHFRCJSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Selectivity interaction (Western blot assay (DOT1L dependent H3K79 lysine dimethylation) ) EUB0000236b DOT1L
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 827.45, ALogP 7.91, HBA 12, HBD 1, PSA 151.76, QED 0.1
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccc(OCCCN3CCCC3)cc1C2=O
InChIKey: SWTVGVLYEISYND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] N-alpha methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells measured after 90 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 400.48, ALogP 3.8, HBA 6, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cnn3cccnc23)cc(C(=O)OC)c1
InChIKey: VYCMSOZMAHLHBL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time-resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.32, ALogP 1.55, HBA 8, HBD 1, PSA 111.89, QED 0.71
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCCCNC(=O)C2CCC2)n1
InChIKey: MHPBLCYPFBBOND-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to end residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of [gamma-33P-ATP] by radiometric scintillation assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.5, ALogP 3.88, HBA 7, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): C[C@H](C(=O)O)n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: PMFUQAVMFHEJFO-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity against human S1P2 assessed as inhibition of beta-arrestin 2 recruitment
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 452.9, ALogP 3.88, HBA 7, HBD 1, PSA 99.24, QED 0.46
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK3/cyclin E (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DLVUYFQHZUHVGL-KWTBFXGESA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO receptor (unknown origin) assessed as binding constant
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DSEYCJJNDKUXDB-IBQGDXEASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recruitment of PDZ-RhoGEF Galpha12 to cell membrane by BRET-based G protein dissociation assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1180.42
Compound (SMILES): Cc1nnc2c(NC3CCN(CC(C)(C)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: NGXAMXNWIHBLBN-JIMJEQGWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 residues) (unknown origin) transfected in human HCT116 cells incubated for 18 hrs in presence of efflux inhibitor reversan by NanoBRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 562.69, ALogP 3.32, HBA 8, HBD 2, PSA 107.76, QED 0.47
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2COCCN2c2ccn3ncc1c3n2
InChIKey: UMZFBMAHLWQSBF-OAHLLOKOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 410.41, ALogP 1.5, HBA 8, HBD 1, PSA 93.88, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: DBVNJIZWSYAIOO-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 526.57, ALogP 3.05, HBA 8, HBD 4, PSA 159.59, QED 0.16
Compound (SMILES): COc1cc2c[n+]3c(cc2c(CO)c1OC)-c1c(cc2c(c1OC)OCO2)CC3
InChIKey: YBDPGYNCDXZFOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: Ki = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 396.42, ALogP 2.6, HBA 6, HBD 1, PSA 70.26, QED 0.68
Compound (SMILES): COC1=C(Cc2ccc(-c3cn(C)cc(C(=O)O)c3=O)s2)C(=O)N(c2ccc3ccccc3c2)C1
InChIKey: ZIPDAVWUASGEPT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of GCN5 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.55, ALogP 4.46, HBA 6, HBD 1, PSA 88.84, QED 0.43
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3OCC(F)(F)F)c(=O)[nH]1
InChIKey: JPJLZIKQFHEQOK-CZQZYHMKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: TR-FRET Assay: 40 nL of test compounds in DMSO were added to wells in a white, 384 well microtitre plate (Greiner 784075). 2 uL STING assay buffer (PBS and 0.01% BSA) containing fluorescein labeled ligand (c[G(2′,5′)p-2′-Fluo-AHC-A(3′,5′)p]Biolog C 195, 100 nM final) and Tb labeled Streptavidin (Streptavidin-Tb cryptateCisBio 610SATLB) were added. Then 2 uL STING assay buffer containing STING protein (100 nM final) was added and the mixture was incubated at rt for 60 minutes. The plates were then read on a BMG PheraStar Plus reader (LanthaScreen module).For the assay method described above, test compound percent inhibition, at various concentrations, was calculated relative to untreated and DMSO only treated samples. Compound concentration versus percent inhibition curves were fitted to generate IC50 values. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 731.57, ALogP 3.09, HBA 16, HBD 4, PSA 214.12, QED 0.22
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cc(Cl)ccc4C)n(Cc4ccco4)c(=O)c23)C1
InChIKey: WZPMLZHTAAYDCQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human partial length BRD3-BD2 (G306 to P416) expressed in bacterial system assessed as dissociation constant by BROMOscan method
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 543.07, ALogP 4.7, HBA 8, HBD 1, PSA 97.44, QED 0.28
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of human alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1690.67
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HJMAXNXTRYYRCZ-QPVXHZIJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1812.13
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CC[C@@H](O)C4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: UCWFGTHMIDAVDE-HNAYVOBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 582.71, ALogP 3.02, HBA 9, HBD 3, PSA 144.83, QED 0.37
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCO[C@]2(CCOC2)C1
InChIKey: ILILGGPBJCSIFA-NHCUHLMSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.53, ALogP 3.54, HBA 6, HBD 1, PSA 52.61, QED 0.74
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of Nano-Luc fused human full length CDK5/P35 transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.58, ALogP 3.77, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZUWVCRLPWWEGRD-LBVTXTQZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.54, ALogP 4.62, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCCNC(=O)c2ccc(C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c1=O
InChIKey: FITGZTYFRGZHAG-LICLKQGHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to NanoLuc-human A1 adenosine receptor expressed in HEK293-A cells assessed as kinetic dissociation constant by NanoBRET competitive binding assay
Measurement: Kd = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1192.21
Compound (SMILES): O=C(O)c1c[nH]c(=S)[nH]c1=O
InChIKey: XKHWTDCFQVKNHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B (D1141 to R1641 residues) expressed in Escherichia coli using H3K27(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 172.16, ALogP 0.13, HBA 3, HBD 3, PSA 85.95, QED 0.53
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: PCKSOAZIMLQBHU-QUSUUWNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1888.23
Compound (SMILES): CCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MKKYCVDHNWHQPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in presence of forskolin measured after 40 mins by alpha screen LANCE assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 671.76, ALogP 3.18, HBA 10, HBD 3, PSA 213.78, QED 0.08
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)ccc4F)cc3n2)CC1
InChIKey: LUWQTRGZKXLDSO-AREMUKBSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of Nano-Luc fused human full length CDK5/P35 transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465.57, ALogP 3.9, HBA 7, HBD 2, PSA 73.75, QED 0.59
Compound (SMILES): O=C(NCc1cc2cc(Cl)c3oc(=O)[nH]c(=O)c3c2o1)c1cnn2cccnc12
InChIKey: JKCVONQFTQGXCW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual KO-STING cells assessed as NF-kappaB reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.76, ALogP 1.85, HBA 8, HBD 2, PSA 135.5, QED 0.46
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2B NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]1CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VNKGTZHAAMHYKK-HBLZZUKZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1984.32
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5c(c4)C=CS(=O)(=O)O5)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CMDJJRDLUGCOEH-BHIYHBOVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 58523 nM (pChEMBL 4.230000019073486)
Descriptors: MW 503.49, ALogP 0.23, HBA 12, HBD 2, PSA 167.63, QED 0.44
Compound (SMILES): O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2F)CC1
InChIKey: UWMKZOSESQVNAA-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in AMN 1 patient-derived fibroblast assessed as reduction of C26:0 VLCFA synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIKey: PXCDKWAUSFFTCC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr by qPCR analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 538.63, ALogP 4.45, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: SJPRZPOIXMISSI-PDXWSVEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 774.15, ALogP 4, HBA 7, HBD 5, PSA 174.17, QED 0.16
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccnc(N)c3)c12
InChIKey: MOYYMSNZEWQWQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by TR FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 255.28, ALogP 1.92, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): CCCNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: CWLJQCPGPBYWFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1BR (unknown origin)
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 289.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KRFHNLIBCDSPTA-ODPSWQPZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1352.53
Compound (SMILES): O=C(CSc1ncc(C(=O)O)c(=O)[nH]1)c1ccccc1
InChIKey: NAHGGWKCMVAKPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human N-terminal His6-tagged KDM5B (L882 to S1761 residues) expressed in insect cells using H3K4(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 290.3, ALogP 1.44, HBA 5, HBD 2, PSA 100.12, QED 0.49
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccccc4)c3n2)cn1)NO
InChIKey: VBNFLAWTBQKDRK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) incubated for 40 min in presence of ATP by microplate reader analysis
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 419.49, ALogP 3.82, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: WOELGNYRXZQOPS-NOZRDPDXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 mAChR receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.62, ALogP 3.65, HBA 5, HBD 2, PSA 53.08, QED 0.72
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)Cc2cccc(-c3ccc(Cl)cc3)c2)=C(C)C1=O
InChIKey: FJBPSCVGHZASPG-LJVHFRCJSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Selectivity interaction (Western blot assay (PRMT1 dependent H4R3 asymmetric arginine dimethylation)) EUB0000236b PRMT1
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 827.45, ALogP 7.91, HBA 12, HBD 1, PSA 151.76, QED 0.1
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cnn3cccnc23)cc(C(=O)OC)c1
InChIKey: VYCMSOZMAHLHBL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.32, ALogP 1.55, HBA 8, HBD 1, PSA 111.89, QED 0.71
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCCCNC(=O)C2CCC2)n1
InChIKey: MHPBLCYPFBBOND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TTBK1 (1 to 479 residues) using Casein as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 451.5, ALogP 3.88, HBA 7, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DLVUYFQHZUHVGL-KWTBFXGESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of serotonin 5HT1D receptor (unknown origin) assessed as binding constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DSEYCJJNDKUXDB-IBQGDXEASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as recruitment of beta-arrestin2 to receptor by BRET-based beta-arrestin2 assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1180.42
Compound (SMILES): Cc1nnc2c(NC3CCN(CC(C)(C)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: NGXAMXNWIHBLBN-JIMJEQGWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 residues) (unknown origin) transfected in human HCT116 cells incubated for 18 hrs in presence of efflux inhibitor verapamil by NanoBRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.69, ALogP 3.32, HBA 8, HBD 2, PSA 107.76, QED 0.47
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2COCCN2c2ccn3ncc1c3n2
InChIKey: UMZFBMAHLWQSBF-OAHLLOKOSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.41, ALogP 1.5, HBA 8, HBD 1, PSA 93.88, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: DBVNJIZWSYAIOO-JXMROGBWSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human BRD3 domain 2 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 526.57, ALogP 3.05, HBA 8, HBD 4, PSA 159.59, QED 0.16
Compound (SMILES): COC1=C(Cc2ccc(-c3cn(C)cc(C(=O)O)c3=O)s2)C(=O)N(c2ccc3ccccc3c2)C1
InChIKey: ZIPDAVWUASGEPT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of TIP60 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.55, ALogP 4.46, HBA 6, HBD 1, PSA 88.84, QED 0.43
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cc(Cl)ccc4C)n(Cc4ccco4)c(=O)c23)C1
InChIKey: WZPMLZHTAAYDCQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4-BD2 (K333 to E460 residues) expressed in bacterial system assessed as dissociation constant by BROMOscan method
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 543.07, ALogP 4.7, HBA 8, HBD 1, PSA 97.44, QED 0.28
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1690.67
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HJMAXNXTRYYRCZ-QPVXHZIJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1812.13
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCO[C@]2(CCOC2)C1
InChIKey: ILILGGPBJCSIFA-NHCUHLMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.53, ALogP 3.54, HBA 6, HBD 1, PSA 52.61, QED 0.74
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZUWVCRLPWWEGRD-LBVTXTQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed as Nb33 recruitment preincubated for 5 mins with coelenterazine followed by compound addition and measured after 10 mins by BRET assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.54, ALogP 4.62, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCCNC(=O)c2ccc(C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c1=O
InChIKey: FITGZTYFRGZHAG-LICLKQGHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to NanoLuc human A1 adenosine receptor expressed in HEK293-A cells in prescence of SLV320 by NanoBRET competitive binding assay
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1192.21
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: PCKSOAZIMLQBHU-QUSUUWNGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1888.23
Compound (SMILES): CCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MKKYCVDHNWHQPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in presence of forskolin measured after 40 mins by alpha screen LANCE assay
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 671.76, ALogP 3.18, HBA 10, HBD 3, PSA 213.78, QED 0.08
Compound (SMILES): O=C(NCc1cc2cc(Cl)c3oc(=O)[nH]c(=O)c3c2o1)c1cnn2cccnc12
InChIKey: JKCVONQFTQGXCW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.76, ALogP 1.85, HBA 8, HBD 2, PSA 135.5, QED 0.46
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75