lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OC)c1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: MQYAIFVPTYSLHE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 356.47, ALogP 5.59, HBA 3, HBD 2, PSA 59.59, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(Br)c1
InChIKey: OHHFOOCVKDPXHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2817 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.24, ALogP 2.46, HBA 5, HBD 2, PSA 119.47, QED 0.67
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: LOKCGSJDTWNGGV-LVWNWUELSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 2517.94
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cccc(OC)c1
InChIKey: RCMLMKKWOUVRKR-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.75, ALogP 2.58, HBA 6, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): CC(C)(C)c1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: WQQYYEAXCGSTEG-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 547.1, ALogP 5.01, HBA 4, HBD 5, PSA 122.76, QED 0.08
Compound (SMILES): CNC(=O)[C@@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: UFUQITHJXSTWRA-IQJMWHLXSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Partial agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 427.67, ALogP 6.32, HBA 2, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): CN1CCc2ccc(NC(=N)c3cccs3)cc2C1
InChIKey: CSACSOOYFUXTIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat cerebellum nNOS
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 271.39, ALogP 3.17, HBA 3, HBD 2, PSA 39.12, QED 0.65
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c2ncn(C(C)C)c2n1
InChIKey: VMZLWLKLMRYJFQ-JOCHJYFZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 460.63, ALogP 5.57, HBA 7, HBD 3, PSA 87.89, QED 0.24
Compound (SMILES): CCCCOc1ccc2oc(=O)cc(C3SC(N(C(C)=O)[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)=NN3C(C)=O)c2c1
InChIKey: BSCKTSVCAUOGJB-FAXVRMPLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 733.75, ALogP 2.77, HBA 16, HBD 0, PSA 206.85, QED 0.14
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CC(C)(C)C4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: MAGAUETZJCWWRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 471.54, ALogP 4.69, HBA 7, HBD 1, PSA 90.52, QED 0.46
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: QBJDOVDGIPZCIZ-RPYBKBAGSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1822.09
Compound (SMILES): Cc1ccc(NC(=O)N2CCO[C@@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIKey: CJLIZQYPXHQZRK-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST fused wild type human BRAF (433 to 726 residues) expressed in Sf21 insect cells using MEK1 as substrate incubated for 90 mins by ADP-Glo assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 510.51, ALogP 3.06, HBA 7, HBD 2, PSA 96.39, QED 0.62
Compound (SMILES): Cc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: PMJOAOCWLPYGCB-KPKJPENVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 266.3, ALogP 3.23, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): Cc1c(-c2c3c(N)n[nH]c(=O)c3nn2-c2ccc(C(N)=O)cc2)oc2cc(C(=O)Nc3ccccc3C(F)(F)F)ccc12
InChIKey: DTIKAKBQRFDDSW-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 587.52, ALogP 4.78, HBA 8, HBD 4, PSA 174.92, QED 0.22
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(CN2CCOCC2)cc1
InChIKey: JCJGBYAWIKBMKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.47, ALogP 2.14, HBA 9, HBD 2, PSA 124.33, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: YBCZRIAKLGNMNU-MOPGFXCFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 542.39, ALogP 3.71, HBA 6, HBD 4, PSA 146.23, QED 0.28
Compound (SMILES): CC(C)CCNC(=O)Nc1cccc(/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: ASTPXMIVFLYIHQ-VOTSOKGWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 23.33 nM (pChEMBL 7.630000114440918)
Descriptors: MW 352.43, ALogP 4.75, HBA 3, HBD 2, PSA 59.59, QED 0.74
Compound (SMILES): Cc1onc(-c2ccc(OCc3ccccc3)cc2)c1-c1ccc(OCc2ccccc2)cc1
InChIKey: PQZNUDFCXAVHKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.53, ALogP 7.48, HBA 4, HBD 0, PSA 44.49, QED 0.25
Compound (SMILES): N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: QQCDWCOXUBUYDI-ZTFGCOKTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 409.92, ALogP 3.85, HBA 6, HBD 1, PSA 78.85, QED 0.71
Compound (SMILES): O=C(CCCCCCN1C(=O)C/C(=C\c2ccc(Cl)c(Cl)c2)C1=O)NO
InChIKey: DGRNLWVQNPZYQI-UKTHLTGXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 399.27, ALogP 3.59, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): C[C@H]1CNCC[C@@H]1NC(=O)C(F)(F)Oc1ccc(Cl)cc1
InChIKey: WKDIMWAUYVXIED-CABZTGNLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SSTR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cellular cAMP level incubated for 30 mins by HTRF analysis
Measurement: EC50 = 0.1072 nM (pChEMBL 9.970000267028809)
Descriptors: MW 318.75, ALogP 2.43, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): Cl.O=C(Cc1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AZJFAVKNGIATLF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 22.83 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.51, ALogP 4.56, HBA 3, HBD 0, PSA 36.69, QED 0.6
Compound (SMILES): CC(C)c1cc(-c2cncn2C2CCCCC2)c(O)cc1O
InChIKey: KFXAJVZSXQBYFE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 300.4, ALogP 4.59, HBA 4, HBD 2, PSA 58.28, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2cccc3ccccc23)C(=O)c2ccccc2)cc1
InChIKey: IMWKPDPUTSYGTR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 410.47, ALogP 4.8, HBA 3, HBD 2, PSA 69.64, QED 0.35
Compound (SMILES): OCC[n+]1cc2cc3c(cc2c2cc(F)ccc21)OCO3.[Br-]
InChIKey: LEGDERBTEGZXES-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 286.28, ALogP 2.14, HBA 3, HBD 1, PSA 42.57, QED 0.58
Compound (SMILES): C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: OQORJPBJRGKRBH-HBNASBQXSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Partial agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 400.65, ALogP 6.57, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): COc1ccc(Cn2cc3c(n2)c(=O)n(-c2cccnc2)c2cc(Cl)ccc32)cc1
InChIKey: QOQKGVFAUMLBPW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 416.87, ALogP 4.45, HBA 6, HBD 0, PSA 61.94, QED 0.43
Compound (SMILES): CC(C)CN(CC(=O)NCC(=O)N(CCCCN)CC(=O)NCC(=O)NCC(=O)N(C)CC(=O)N(CCCCN)CC(N)=O)C(=O)CNC(=O)CN(CCCCN)C(=O)CNC(=O)CNC(=O)CN(CCCCN)C(=O)CNC(=O)CN(CCCNC(=N)CCl)C(=O)CNC(=O)CNCCO
InChIKey: UDTAONRJOQPBHQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using Histone H4 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1461.14
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: DPNWMCBTLRYQSZ-POCXIMRXSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1876.18
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2O)Oc2c1ccc(O)c2O
InChIKey: VYQMMNWIYRLONV-YHYXMXQVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 532000 nM (pChEMBL 3.2699999809265137)
Descriptors: MW 302.24, ALogP 1.83, HBA 7, HBD 5, PSA 127.45, QED 0.4
Compound (SMILES): Cc1cc(C)cc(Nc2nc(-c3cnc4ncccn34)cs2)c1
InChIKey: BWGGKCJPSMQMCW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 321.41, ALogP 4.21, HBA 6, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1Cl
InChIKey: QDPOHQVZEWBFBR-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.9, ALogP 3.57, HBA 6, HBD 3, PSA 113.48, QED 0.37
Compound (SMILES): Cc1ccc(/C(N)=N/OC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cn1
InChIKey: XGEGNXDUSBMNFD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 405.24, ALogP 4.14, HBA 6, HBD 1, PSA 103.6, QED 0.3
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: QCDZWDMYQRCVLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 70 mins by HT universal chemiluminescent assay
Measurement: IC50 = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 573.66, ALogP 5.16, HBA 6, HBD 4, PSA 151.55, QED 0.21
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccc(C(F)(F)F)nc5)c4c3C2)C1
InChIKey: ZSVLNYRCWDDXLM-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 498.33, ALogP 5.26, HBA 3, HBD 2, PSA 69.22, QED 0.51
Compound (SMILES): CC1(C)CCN(Cc2ccc(NC(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3cnc[nH]3)cc2)CC1
InChIKey: HKKLFQAPUDEPJC-QRVIBDJDSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 470.58, ALogP 5.17, HBA 4, HBD 4, PSA 102.15, QED 0.39
Compound (SMILES): COc1cc(SC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: FSPHBGBBLSBNSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 281.3, ALogP 2.82, HBA 4, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4ccc5c(cnn5C)c4)CC3)cc2)cc1OC
InChIKey: PQKHDKYOBLAKSG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 672.74, ALogP 5.52, HBA 10, HBD 2, PSA 131.17, QED 0.2
Compound (SMILES): O=C1C=CCN1Nc1ccc(C(F)(F)F)c(Cl)n1
InChIKey: SRRAYJYSMHVVQQ-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 277.63, ALogP 2.48, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): O=C1CCC2(CC(c3ccc(Cl)cc3Cl)=NO2)C(=O)N1
InChIKey: KFAVXUHSPFYSLI-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 313.14, ALogP 2.29, HBA 4, HBD 1, PSA 67.76, QED 0.81
Compound (SMILES): CCOc1ccc2c(C3SC(N(C(C)=O)[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)=NN3C(C)=O)cc(=O)oc2c1
InChIKey: SEVNHZWJNJZYCE-BCYQGVSMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 705.7, ALogP 1.99, HBA 16, HBD 0, PSA 206.85, QED 0.21
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LJONLPGJCYXVAO-HPMPOATDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 538.65, ALogP 1.74, HBA 7, HBD 3, PSA 153.52, QED 0.46
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@H](C)c3ccc(F)cc3)cn4C)ccn2n1
InChIKey: SIBYIKVEECKSJI-QGZVFWFLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.56, ALogP 5.11, HBA 6, HBD 2, PSA 93.32, QED 0.34
Compound (SMILES): CCCNNC(=O)CCCCCCCNC(=O)/C=C/c1cccnc1
InChIKey: NSKNUBYLLYGFAI-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.48, ALogP 2.58, HBA 4, HBD 3, PSA 83.12, QED 0.29
Compound (SMILES): CC(C)n1nc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)c2ccccc21
InChIKey: NAIRWJAIWMGKQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II preincubated with compound for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 3.56, HBA 6, HBD 1, PSA 90.29, QED 0.7
Compound (SMILES): O=C(O)[C@@H]1C2CCC([C@@H]1C(=O)Nc1ccc(Br)cc1)C21CC1
InChIKey: CVTBABUFIBCHCY-CLRIEMFWSA-N
Target: Formyl peptide receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88536
Assay: Agonist activity at mouse FPR2
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.24, ALogP 3.52, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): COc1ccccc1C1OCCN([C@H]2CC[C@@H](C(=O)O)CC2)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: LDNREUHLLJFOIG-IYTIVLBGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 571.11, ALogP 5.71, HBA 5, HBD 1, PSA 96.38, QED 0.46
Compound (SMILES): COc1ccc2c(c1CC(=O)O)Oc1c(ccc(OC)c1CC(=O)N1[C@@H](C)C(=O)N[C@H]1c1cc([N+](=O)[O-])cc(OC)c1OCC(=O)O)C2(C)C
InChIKey: VXIRLGMYNOXUBK-MWOWJKGTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 693.66, ALogP 3.73, HBA 11, HBD 3, PSA 213.3, QED 0.18
Compound (SMILES): Cc1ccc(-c2ccnc(-c3ccnc4[nH]ccc34)n2)c(C)n1
InChIKey: ALMRJTRVZAXYSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.35, ALogP 3.7, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): O=C(CCCCOc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: JYIWDXSFDGHRSG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 588.73, ALogP 6.42, HBA 8, HBD 3, PSA 108.33, QED 0.07
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCNCC1
InChIKey: SAEPTKMYBNDXSU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 366.51, ALogP 4.39, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1c(C)nn(C)c1C)NC(=O)C2=C(C)C
InChIKey: KMZIRSGGJVNDOV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 466.56, ALogP 4.26, HBA 6, HBD 2, PSA 102.32, QED 0.55
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3F)cccc2cc1OC
InChIKey: HLJNAEHJXRLUKI-RUDMXATFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2321 nM (pChEMBL 5.630000114440918)
Descriptors: MW 567.64, ALogP 7.98, HBA 6, HBD 2, PSA 89.55, QED 0.19
Compound (SMILES): N#Cc1c(-c2cc3ccccc3[nH]c2=O)cc(-c2cccc(O)c2)[nH]c1=O
InChIKey: YCYDIDYCFSCRBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ADP Glo luminescent assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.35, ALogP 3.13, HBA 4, HBD 3, PSA 109.74, QED 0.51
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cc(Cl)c(OC)c(Cl)c1
InChIKey: AIQYKRRPOVUUPP-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.64, ALogP 3.89, HBA 6, HBD 1, PSA 64.86, QED 0.7
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccccc1
InChIKey: DERJLIPLOPRLEM-KTMFPKCZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 5.69 nM (pChEMBL 8.239999771118164)
Descriptors: MW 455.52, ALogP 5.98, HBA 8, HBD 0, PSA 91.08, QED 0.33
Compound (SMILES): Cc1c(Nc2c(F)ccc(NS(=O)(=O)C3CC3)c2Cl)ccc2ncn(C)c(=O)c12
InChIKey: NPUSRNCIDQKKFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.9, ALogP 3.68, HBA 6, HBD 2, PSA 93.09, QED 0.64
Compound (SMILES): COCC1(NCc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@H](OC)C4)c2)C3=O)CC1
InChIKey: WQGHFGVHDRESMV-BFZJZIARSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by SPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.6, ALogP 4.36, HBA 7, HBD 1, PSA 81.51, QED 0.42
Compound (SMILES): COc1ccc2cc(C(=O)N3CCN(CCCC4OC(=O)c5ccccc54)CC3)[nH]c2c1
InChIKey: IIQCAPLYYFZRHF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 53.21 nM (pChEMBL 7.269999980926514)
Descriptors: MW 433.51, ALogP 3.63, HBA 5, HBD 1, PSA 74.87, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: DSUYAYIHYFAARE-MMTZMCTCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 582.68, ALogP 0.54, HBA 8, HBD 5, PSA 191.44, QED 0.21
Compound (SMILES): CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OC2
InChIKey: XDDCODGTBKQLHJ-BOLQKCNBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 926.51, ALogP 6.95, HBA 10, HBD 5, PSA 203.51, QED 0.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XRXDCZYPLKRHBN-WVASAAKCSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1822.03
Compound (SMILES): Cc1ccc(CNc2nc(=O)c3c([nH]2)CCN(Cc2ccccc2)C3)cc1
InChIKey: VRQWQDRHXBNJHE-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.46, ALogP 3.25, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CN(CCc1cccs1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: TVPDNFHCRMZOCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 435.55, ALogP 4.6, HBA 6, HBD 1, PSA 62.91, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)nn1C)B(O)O
InChIKey: DOSZXVDPLQJPSQ-HNNXBMFYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.23
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3[nH]cnc3c2)cnc1N
InChIKey: XXDWYSCPHBUKSU-KPZWWZAWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.46, ALogP 2.79, HBA 5, HBD 3, PSA 117, QED 0.58
Compound (SMILES): COc1ccc(CN(Cc2ccco2)C(=O)c2ccccc2Cl)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: RNUHIFLDAPQCNU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at CDCA-activated FXR-LBD (unknown origin) assessed as antagonistic rate by TR-FRET FXR coactivator assay relative to control
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 569.04, ALogP 5.51, HBA 7, HBD 1, PSA 115.15, QED 0.25
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2cc(-c3ncnc4cc(OC)c(OC)cc34)c(-c3cccc(OC)c3)n2)C1
InChIKey: GLXWISPNCBRJLS-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 485.54, ALogP 4.15, HBA 8, HBD 0, PSA 91.6, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1C(F)(F)F
InChIKey: JQAXNCLXIYDSSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 516.54, ALogP 5.47, HBA 4, HBD 2, PSA 92.34, QED 0.39
Compound (SMILES): Cn1cc(Cl)c2cccc(NS(=O)(=O)CCN3CCC[C@H](N)C3)c21
InChIKey: HZVYYWSQBYALRH-LBPRGKRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.91, ALogP 2, HBA 5, HBD 2, PSA 80.36, QED 0.84
Compound (SMILES): CC(C)C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C#CC4CC4)c3c2)c1
InChIKey: BNZYRTINHLPHOG-IBGZPJMESA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 374.49, ALogP 4.14, HBA 4, HBD 2, PSA 76.82, QED 0.64
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CC[C@@H](OC)C2)c(=O)n4C)cn1
InChIKey: JVYDIGDKYJNRBZ-RTBURBONSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.5, ALogP 3.84, HBA 7, HBD 0, PSA 71.17, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)cc2oc1=O
InChIKey: RRRIMCCCKPSRSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 818.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 464.43, ALogP 1.77, HBA 8, HBD 2, PSA 155, QED 0.4
Compound (SMILES): COc1ncc(-c2cc(OCCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1F
InChIKey: GCBIQQFDMCESDG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 553.59, ALogP 5.83, HBA 8, HBD 2, PSA 121.48, QED 0.16
Compound (SMILES): Cc1cccc(N2CCN(CCCC3OC(=O)c4ccccc43)CC2)c1.Cl
InChIKey: OJHZGLBVUGRYLI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 36.77 nM (pChEMBL 7.429999828338623)
Descriptors: MW 350.46, ALogP 3.81, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: AZYKYQHQEWLRAS-LDBQJEKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1276.51
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cncnc1
InChIKey: STSJHUCWXFKBFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 417.47, ALogP 3.29, HBA 7, HBD 1, PSA 88.69, QED 0.44
Compound (SMILES): CCOc1cc2c(cc1OCC)-c1c(-c3ccc(Cl)cc3)c(/C=N/c3ccc(/N=C/c4c(-c5ccc(Cl)cc5)c5n(c4-c4ccccc4)CCc4cc(OC)c(OC)cc4-5)cc3)c(-c3ccccc3)n1CC2
InChIKey: XKUVQEPPKYUPPA-FJANEPOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 5 mins by Ellman's spectrophotometric analysis
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 988.03, ALogP 16.03, HBA 8, HBD 0, PSA 71.5, QED 0.1
Compound (SMILES): CCCCOc1cc(Cl)cc(-c2cc(-c3c[nH]c(=O)[nH]c3=O)cn(-c3cccnc3)c2=O)c1
InChIKey: ZSDMEQDHYASRTO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.91, ALogP 3.78, HBA 6, HBD 2, PSA 109.84, QED 0.4
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)[nH]c2cc(C(F)(F)F)nn12
InChIKey: LUSHYHXJHHQYKW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.12, ALogP 3.47, HBA 3, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): NCC(=O)NCCCCn1nnc(-c2ccccc2)n1
InChIKey: JKYPDHLXKLWJIQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.33, ALogP 0.2, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): O=C(O)c1cc(NC(=O)c2cccc(Oc3ccccc3)c2)cc(-c2ccccc2)c1
InChIKey: FNTWDKJXEJSIMJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of recombinant human FABP1 incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 21010 nM (pChEMBL 4.679999828338623)
Descriptors: MW 409.44, ALogP 6.1, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)cc1C
InChIKey: UXCKEQGIKPULNU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.54, ALogP 6.06, HBA 3, HBD 3, PSA 87.3, QED 0.32
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: JKAHQCQPIVFPDP-OTBBYOMFSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 618.73, ALogP 3.16, HBA 5, HBD 4, PSA 141.83, QED 0.2
Compound (SMILES): O=c1[nH]c2ncnc(N3CCC(CCP(=O)(O)O)CC3)c2cc1Cl
InChIKey: JNIXZRVPQQWMDC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 372.75, ALogP 1.76, HBA 5, HBD 3, PSA 119.41, QED 0.7
Compound (SMILES): Ic1c[nH]c2cc3cnccc3cc12
InChIKey: DMNJQOOMCYGQDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expressed in bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 294.1, ALogP 3.32, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)(C)C)NC(=O)C(Cc2cn(C)c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: WUQVWBVCMKPTNC-NJANSKRQSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1924.24
Compound (SMILES): COc1cc(CCN)cc(OC)c1SC(F)(F)F.Cl
InChIKey: GJZOWWULPBIOBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 281.3, ALogP 2.82, HBA 4, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): Cc1cc(=O)oc2cc(NCc3cc([N+](=O)[O-])ccc3O)ccc12
InChIKey: RSZPULDHRBNFNT-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Reversible binding affinity to human serum albumin
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.31, ALogP 3.33, HBA 6, HBD 2, PSA 105.61, QED 0.43
Compound (SMILES): COc1ccccc1C1OCCN([C@H]2CC[C@H](C(=O)O)CC2)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: LDNREUHLLJFOIG-USNKPLLHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 571.11, ALogP 5.71, HBA 5, HBD 1, PSA 96.38, QED 0.46
Compound (SMILES): CCCCOc1ccc(-c2c(-c3ccc(OC)cc3)noc2C)cc1
InChIKey: MCCXELVKSDZGTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.42, ALogP 5.5, HBA 4, HBD 0, PSA 44.49, QED 0.53
Compound (SMILES): CC(=O)N1CCN(CCC[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCCc2ccccc2)CC1
InChIKey: OQQOESPKSKYGFN-PMERELPUSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]-FFRFamide from N-terminal Flag-fused human NPFF1 receptor expressed in CHO cell membranes incubated for 1 hr by Topcount scintillation counting analysis
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 526.68, ALogP 3.76, HBA 4, HBD 2, PSA 81.75, QED 0.4
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4cccc(OC)c4F)c3)n2)C1
InChIKey: FWQACVOXLHQFTR-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.56, ALogP 4.97, HBA 6, HBD 1, PSA 89.35, QED 0.35
Compound (SMILES): CCOC(=O)ONC(=O)CCC1CCCCC1
InChIKey: VPDPKCBNRBKFJB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 243.3, ALogP 2.55, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc3ccccc3cn2)cc(B(O)O)c1)C1CCCCC1
InChIKey: JNXKMNBOSJIVAL-QHCPKHFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 488.35
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CCC(C)(N)CC1
InChIKey: XMWLVLDAUUEMRG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1933 nM (pChEMBL 5.710000038146973)
Descriptors: MW 532.69, ALogP 4.44, HBA 7, HBD 3, PSA 109.82, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(F)c(OCc3cccc(C(F)F)c3)ccc12
InChIKey: SDBOSVYLIHBQAQ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.33, ALogP 4.38, HBA 4, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(F)c5)c4c3C2)C1
InChIKey: KMBGDFXHHNUCKH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.33, ALogP 4.38, HBA 3, HBD 2, PSA 69.22, QED 0.57