lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3OCC3CC3)OC(C)(C)C4)n2)cn1
InChIKey: NMHXQFMEHLZGDF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.49, ALogP 3.63, HBA 7, HBD 1, PSA 91.16, QED 0.66
Compound (SMILES): O=C1CN[C@H](Cc2ccccc2)C(=O)N1
InChIKey: BCJSMALAWJPPLE-SECBINFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate class 2A preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 21.54 nM (pChEMBL 7.670000076293945)
Descriptors: MW 204.23, ALogP -0.16, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(CNC(=O)CS)cc3)c2n1
InChIKey: XKMFNBPTLBJQDT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 362.85, ALogP 1.66, HBA 7, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: LSYRXVWVZALKBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 9752 nM (pChEMBL 5.010000228881836)
Descriptors: MW 569.86, ALogP 7.08, HBA 4, HBD 1, PSA 83.71, QED 0.19
Compound (SMILES): CN1CCC(Oc2nc3c(cc2C(=O)Nc2cccc(-c4cnn(C)c4)n2)CC(C)(C)O3)C1
InChIKey: ZVBOWVCHTIUOQZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 448.53, ALogP 2.93, HBA 8, HBD 1, PSA 94.4, QED 0.64
Compound (SMILES): O=c1ccc2ccc(OCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)cc2o1
InChIKey: YKCWZXZDWQOJJK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 441.44, ALogP 4.51, HBA 8, HBD 1, PSA 99.61, QED 0.37
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccc(C#N)c(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1
InChIKey: SSNWJUDHIRWHBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 480.57, ALogP 4.41, HBA 7, HBD 2, PSA 128.06, QED 0.51
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3cccc(F)c3C2)c1)N1Cc2cccc(F)c2C1
InChIKey: XKVGYAOBWAFGIP-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 420.42, ALogP 3.98, HBA 3, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2cc(-c3cc[nH]n3)ccc2n1
InChIKey: IJWNWVKVBJUIJN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): C[C@@H](COCc1ccccc1)C[C@H](C)C[C@H](C)C#CC(O)C[C@@H](O)c1cc(O)cc(O)c1
InChIKey: KFTUFZBPALQEGC-GCRAMTHASA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.58, ALogP 4.79, HBA 5, HBD 4, PSA 90.15, QED 0.38
Compound (SMILES): COc1cccc(C(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: PZROFZHRDIGECE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.42, ALogP 3.01, HBA 4, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4ccc(F)cc4)c3c2)[nH]n1)NO
InChIKey: GDJCBPPBZKYUGB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.5, ALogP 4.01, HBA 6, HBD 4, PSA 124.93, QED 0.16
Compound (SMILES): Nc1cnn2ccc(N3CCCC3)nc12
InChIKey: TZSINVMURBDRJB-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 203.25, ALogP 0.91, HBA 5, HBD 1, PSA 59.45, QED 0.75
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1F
InChIKey: QZBUQZBPWOHWOE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 369.42, ALogP 3.65, HBA 3, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C1c2ccc(OS(=O)(=O)Cc3ccccc3)cc2OC2(CCCCC2)N1Cc1ccccc1
InChIKey: HVTRCVYXRYQXFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant Cannabinoid receptor 2 by GTPgammaS binding assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477.58, ALogP 5.29, HBA 5, HBD 0, PSA 72.91, QED 0.45
Compound (SMILES): N=C(N)c1ccc2cc(O)ccc2c1
InChIKey: ULKSSXOMKDEKPC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: IC50 = 386700 nM (pChEMBL 3.4100000858306885)
Descriptors: MW 186.21, ALogP 1.83, HBA 2, HBD 3, PSA 70.1, QED 0.47
Compound (SMILES): Cc1ccc(NC2(C#N)CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BYSUGKGXHOFQNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.53, ALogP 2.66, HBA 5, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc(Cl)cc1
InChIKey: GMIOQIPNCWAEOK-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 467.75, ALogP 3.31, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCC1CCC1
InChIKey: ORGXPYJPTCCMBG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 457.51, ALogP 3.28, HBA 9, HBD 1, PSA 125.42, QED 0.51
Compound (SMILES): CCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)Cc1ccc(Br)cc1
InChIKey: HWUURSLNSBVOBP-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 427.34, ALogP 3.04, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(CNC(=O)C1CCC(F)(F)CC1)N[C@H](Cc1ccccc1Cl)C(=O)C(=O)NCc1ccccn1
InChIKey: IEHLDRVVWLZHOK-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 520.96, ALogP 2.59, HBA 5, HBD 3, PSA 117.26, QED 0.42
Compound (SMILES): Cc1nc(-c2cccs2)ccc1NC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: RIXQKSSRNWLDNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.13, HBA 5, HBD 3, PSA 114.18, QED 0.57
Compound (SMILES): CC(C)C[C@H]([C@H](O)CCN)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: GFNUFUFETDLOKM-KFWWJZLASA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 283.37, ALogP 1.5, HBA 5, HBD 5, PSA 106.94, QED 0.52
Compound (SMILES): CC(C)C[C@H]([C@H](O)C[C@H](O)C#CCCCCCCOCc1ccccc1)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: BKPYOSPNFHXXCM-XDUYTMKBSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 498.66, ALogP 5.08, HBA 6, HBD 5, PSA 110.38, QED 0.17
Compound (SMILES): CC(C)CN(c1ccc(-c2cccc(CC(=O)O)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: VNBNKPRWNIIPPJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.42, ALogP 6.14, HBA 3, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1
InChIKey: QXOUWADLQOKBPM-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 423.3, ALogP 3.2, HBA 3, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): COc1cc2c(cn1)N(C)C(=O)[C@@H](C(=O)Nc1ncc(Cc3ccccc3)s1)CC2
InChIKey: CWVBFSQTTNHODF-QGZVFWFLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 assessed as inhibition constant by ADP-Glo Kinase assay
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.51, ALogP 3.3, HBA 6, HBD 1, PSA 84.42, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: BKVJPJJTLCWVRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 492.65, ALogP 3.25, HBA 5, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C(=O)N1CCN(C)CC1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: GTVRNJXYPJSSTI-ZGAORZAOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 561.69, ALogP 4.47, HBA 5, HBD 1, PSA 85.85, QED 0.34
Compound (SMILES): C=CC(=O)N1CCN(C(CC2CC2)c2ccc([C@H](C)Nc3nc(F)cc(N4C(=O)OCC4(C)C)n3)cc2)CC1
InChIKey: NRKYICITCPBBEB-HSTJUUNISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.65, ALogP 4.7, HBA 7, HBD 1, PSA 90.9, QED 0.37
Compound (SMILES): C=C(C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1)C(F)(F)F
InChIKey: ITMHJFWFTCEVRZ-XYXHBKGXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 529.56, ALogP 6.82, HBA 3, HBD 1, PSA 62.3, QED 0.25
Compound (SMILES): Cc1cn(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)c(=O)nc1N
InChIKey: BESDVXOCSMOARP-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.42, ALogP 1.49, HBA 8, HBD 2, PSA 128.92, QED 0.56
Compound (SMILES): Cc1ccc(C2SCC(=O)N2c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIKey: FUYBXRVZBAFANK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 452.96, ALogP 5.44, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)Cl)n21
InChIKey: GOEWVAKZSBRODO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 502.88, ALogP 3.75, HBA 6, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): CC/C=C/CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: WVLFZUJEVMCRCH-BQYQJAHWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 589.72, ALogP 6.57, HBA 9, HBD 1, PSA 125.42, QED 0.14
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(CC(=O)NO)cc3)c2n1
InChIKey: OXKOFWIODZVFPN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.75, ALogP 1.16, HBA 7, HBD 3, PSA 118.95, QED 0.37
Compound (SMILES): NC1CCN(c2ncnc3cc(C(=O)NC4CCNC4)ccc23)CC1
InChIKey: DKCVHTQQDQISQX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 340.43, ALogP 0.65, HBA 6, HBD 3, PSA 96.17, QED 0.76
Compound (SMILES): O=C(COc1ccccc1)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: WNXKEIDVGXREHY-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 417.47, ALogP 2.07, HBA 5, HBD 2, PSA 97.39, QED 0.49
Compound (SMILES): CC1(C)NC(=O)c2ccc3nc2N1CCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: HEUDUTKTUQTOGI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 366.38, ALogP 1.18, HBA 7, HBD 2, PSA 105.14, QED 0.62
Compound (SMILES): COc1cccc2c(Nc3ccc(N(C)C)cc3)c3ccccc3nc12
InChIKey: UOQXMQKNHNVRCE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 343.43, ALogP 5.21, HBA 4, HBD 1, PSA 37.39, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: KJYZMRKRZUIVIS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as inhibition of IL-1 beta secretion
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.45, ALogP 5.91, HBA 3, HBD 0, PSA 47.28, QED 0.5
Compound (SMILES): CC(C)C[C@@H]([C@H](O)C[C@H](O)CCCCCCCCNCc1ccccc1)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LLHOLJAMVOFOLN-XIIJWGSISA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 501.71, ALogP 5.43, HBA 6, HBD 6, PSA 113.18, QED 0.15
Compound (SMILES): O=C1c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2OC2(CCOCC2)N1Cc1ccccc1
InChIKey: NCCKLSUINLSXNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant Cannabinoid receptor 2 by GTPgammaS binding assay
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 510.52, ALogP 3.9, HBA 8, HBD 0, PSA 125.28, QED 0.28
Compound (SMILES): O=C(O)c1cccc(-c2ccc(N(CC3CC3)S(=O)(=O)c3c(Cl)cccc3Cl)cc2)c1
InChIKey: RWZNKUWGEMSJFF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.38, ALogP 5.96, HBA 3, HBD 1, PSA 74.68, QED 0.46
Compound (SMILES): C#Cc1cc(O)cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: JKSQYZRONXUCGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.44, ALogP 3.11, HBA 8, HBD 2, PSA 94.96, QED 0.39
Compound (SMILES): Cn1cncc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: VINSCOZAZPCNEQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): Cc1cccc2c(Nc3ccc(N(C)C)cc3)c3ccccc3nc12
InChIKey: ZIWLNHRAYMTMDX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.43, ALogP 5.51, HBA 3, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): CCCc1nnc2c3ccccc3c(N/N=C/c3ccc([N+](=O)[O-])cc3)nn12
InChIKey: FYOJDZHOXPFXHV-UDWIEESQSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha using supercoiled pHot1 DNA as substrate incubated for 30 mins
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.39, ALogP 3.58, HBA 8, HBD 1, PSA 110.61, QED 0.31
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCc3ccc(-n4[se]c5ccccc5c4=O)cc3)ccc2c1
InChIKey: YCFSORWDRCNYQE-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 515.47
Compound (SMILES): CN(C)c1cnn2ccc(N3CCC[C@@H](O)C3)nc12
InChIKey: ARSZMSXGEDWYBJ-SNVBAGLBSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 261.33, ALogP 0.76, HBA 6, HBD 1, PSA 56.9, QED 0.86
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1-c1nc(-c2ccccc2OC(C)=O)n(-c2ccccc2)n1
InChIKey: RADZIACMJVUVEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.43, ALogP 5.47, HBA 7, HBD 0, PSA 83.31, QED 0.28
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: RHXYOLVJJDFGBP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.46, ALogP 6.63, HBA 3, HBD 1, PSA 74.68, QED 0.36
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cc2)nc(-c2ncccn2)nc1OCC(F)F
InChIKey: YQGWXFUOIHHAMU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 529.53, ALogP 4.49, HBA 9, HBD 1, PSA 125.42, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCCC(C(=O)N/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)C2)cc1
InChIKey: IKFSTRXQCRBUMB-MXNGAVTRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 253.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 574.66, ALogP 2.05, HBA 7, HBD 3, PSA 154.27, QED 0.35
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Oc2ccc3c(c2)OC2(CCCCC2)N(Cc2ccccc2)C3=O)c1
InChIKey: BTJFWAIKHAVXFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant Cannabinoid receptor 2 by GTPgammaS binding assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 488.57, ALogP 5.02, HBA 6, HBD 0, PSA 96.7, QED 0.47
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4c(C)cccc4N4CCCCC4)cc3n(CCCN3CCCCC3)c2=O)c1Cl
InChIKey: JPLIKORJVUKBNS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) kinase activity
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 664.68, ALogP 8.31, HBA 8, HBD 1, PSA 71.86, QED 0.18
Compound (SMILES): O=C(Nc1ccc2c(ccn2Cc2ccc(F)cc2)c1)c1cnccn1
InChIKey: CNNBMTCSJFDVBD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 346.37, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): COc1ccc(CN2[C@@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c([nH]c4ccccc34)[C@@H]2C)cc1
InChIKey: QVOLRHFIVLLKJX-HFJWLAOPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.58, ALogP 4.1, HBA 5, HBD 4, PSA 106.69, QED 0.23
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(I)cn5)CC4)c3)nc12
InChIKey: VQUQBABVYFSBGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) in presence of ATP by kinase-glo plus luminescent assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 610.42, ALogP 3.03, HBA 7, HBD 4, PSA 158.99, QED 0.24
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3COC(C)(C)O3)n21
InChIKey: LWESULBNIZPVGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.55, ALogP 3.29, HBA 8, HBD 1, PSA 115.23, QED 0.44
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(N3CCC4NCCCC4C3)nc2n1
InChIKey: RNVIYFOBMQOGPU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 435.48, ALogP 3.5, HBA 7, HBD 2, PSA 82.62, QED 0.65
Compound (SMILES): CCOC(=O)CCCCCn1cc(-c2ccc(Cn3cnc(N)nc3=O)cc2)nn1
InChIKey: BIVCBALQCUXYTE-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.47, ALogP 1.65, HBA 10, HBD 1, PSA 130.81, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC2CC2)c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: RHAKZNLGVDJUMW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.52, ALogP 4.97, HBA 3, HBD 1, PSA 74.68, QED 0.58
Compound (SMILES): C[C@H](Nc1nccc(N2CCC(N)C2=O)n1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: FYISGKJVWCSRPO-ZSOXZCCMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 414.92, ALogP 3.49, HBA 7, HBD 2, PSA 97.03, QED 0.66
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: ZHSULWJCWFHCBW-BHLMYSNQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 463.99, ALogP 3.89, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): COc1cc2ncnc(Nc3ccsc3C(=O)Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: WNSLCYTWPQLIRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 458.9, ALogP 5.5, HBA 7, HBD 2, PSA 85.37, QED 0.4
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3ccc(=O)[nH]n3)ccc2F)Cc2nnc(-c3ccccn3)n21
InChIKey: XSFSSKNUUFPNJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 445.46, ALogP 2.37, HBA 7, HBD 1, PSA 109.66, QED 0.52
Compound (SMILES): COc1cc(/C=C2\S/C(=N/c3nnc(C)s3)NC2=O)cc(OC)c1OC
InChIKey: DYOVHRDVYRENAS-GHXNOFRVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 392.46, ALogP 2.76, HBA 9, HBD 1, PSA 94.93, QED 0.78
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(C(=O)Nc5ccccc5N)cc4)[nH]n3)cc2)CC1
InChIKey: LGUIRLCWSHKUOY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 91900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 509.61, ALogP 4.31, HBA 6, HBD 4, PSA 119.38, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnnc3-c3ccc(OC)c(OC)c3OC)cc1)CC2
InChIKey: IJINHBJMKHRPQM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 531.61, ALogP 3.97, HBA 10, HBD 0, PSA 92.99, QED 0.3
Compound (SMILES): CCOc1cccc(F)c1C#Cc1cn([C@H]2O[C@@H](CNS(N)(=O)=O)[C@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: TZTRUHFXPVXWRD-DBSRCYSRSA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.52, ALogP -0.64, HBA 10, HBD 5, PSA 187.84, QED 0.27
Compound (SMILES): CCOC(=O)[C@@H]1CCN(c2ccnc(N[C@@H](C)c3nc(-c4ccc(Cl)cc4)no3)n2)C1=O
InChIKey: UZWRFUKSTOOLRD-SWLSCSKDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.89, ALogP 3.27, HBA 9, HBD 1, PSA 123.34, QED 0.42
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2ccccc2C1C1CC1
InChIKey: LOUJIHZMLVFUCX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 453.52, ALogP 4.8, HBA 3, HBD 1, PSA 66.06, QED 0.48
Compound (SMILES): CCOc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccccc4C3)c1)C2
InChIKey: WBCVDRZVVAKYIO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.49, ALogP 4.1, HBA 4, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)ccc2N(C)[C@H]31
InChIKey: OXTBVDQJIRSABZ-XIFFEERXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 572.67, ALogP 5.77, HBA 6, HBD 4, PSA 115.72, QED 0.19
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(NCC3NCCc4ccccc43)nc2n1
InChIKey: VXYLSWZBOJHWOM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 457.49, ALogP 4.22, HBA 7, HBD 3, PSA 91.41, QED 0.41
Compound (SMILES): O=C(NCc1ccccn1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)C2CCC(F)(F)CC2)CC1
InChIKey: IYFNRUHNMPLXTF-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 512.56, ALogP 2.47, HBA 5, HBD 3, PSA 117.26, QED 0.42
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(C(N)=O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: OCTZUZLBQOPICL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.41, ALogP 5.61, HBA 3, HBD 1, PSA 80.47, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)c(F)c1)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: FMGDNEJLMDODCY-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 496.93, ALogP 2.22, HBA 5, HBD 3, PSA 117.26, QED 0.37
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(Nc3ccc(CN)cc3)ncnc2c1
InChIKey: BMDOATYUWHIKEM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Displacement of 3H-SAM from SUV39H1 (unknown origin) using biotinylated-histone H3 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 364.45, ALogP 2.12, HBA 6, HBD 3, PSA 96.17, QED 0.59
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HPZMBNAUJXFVNL-ZPTNXYKCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 504.03, ALogP 3.49, HBA 9, HBD 3, PSA 122.39, QED 0.39
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3OC3CCOCC3)OC(C)(C)C4)n2)cn1
InChIKey: HJXYPQBAOXXUKQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.51, ALogP 3.4, HBA 8, HBD 1, PSA 100.39, QED 0.64
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccc(C#N)c(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIKey: DYFUDILWUHCEHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 515.64, ALogP 4.71, HBA 8, HBD 1, PSA 119.11, QED 0.48
Compound (SMILES): CC(C)CN(c1ccc(COc2ccc3c(CC(=O)O)coc3c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: GWDCTLWIIPSCCB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.47, ALogP 6.8, HBA 5, HBD 1, PSA 97.05, QED 0.23
Compound (SMILES): CC(C)c1ccc2nc3ccccc3c(Nc3ccc(N(C)C)cc3)c2c1
InChIKey: QPYVCEIJZOSZLX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 355.49, ALogP 6.32, HBA 3, HBD 1, PSA 28.16, QED 0.43
Compound (SMILES): O=C(NCc1ccc(-n2[se]c3ccccc3c2=O)cc1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: MDNKXNDTDMJLAX-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 566.44
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccc4ccccc4c3)CC2)cc1
InChIKey: ACJVPQAYMMXRFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 409.56, ALogP 3.61, HBA 4, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): O=C(CNC(=O)C1CCC(F)(F)CC1)N[C@H](Cc1cccc(Cl)c1)C(=O)C(=O)NCc1ccccn1
InChIKey: WIDSZHYCZICPJW-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 520.96, ALogP 2.59, HBA 5, HBD 3, PSA 117.26, QED 0.42
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H](C4CCC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: UECXADKPMGVFDR-HTFNCDPISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 553.4, ALogP 2.27, HBA 9, HBD 3, PSA 122.39, QED 0.27
Compound (SMILES): Cc1cn(Cc2ccc(-c3cn(CCCCc4ccc(C(=O)O)cc4)nn3)cc2)c(=O)nc1N
InChIKey: UBXSNQXUPQSVDH-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 3.16, HBA 8, HBD 2, PSA 128.92, QED 0.37
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C1=CCCCC1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: SIJPYTAZUVSQSB-HKIGIVDHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.66, ALogP 7.2, HBA 3, HBD 1, PSA 62.3, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: RYKJGGIRHUJWDI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.53, ALogP 5.21, HBA 3, HBD 1, PSA 74.68, QED 0.57
Compound (SMILES): COc1cc([C@@H](C)N(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OC)c1C
InChIKey: OCWUNBLJBASPCI-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 504.57, ALogP 5.36, HBA 4, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C#CCCl)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: GJXIMBCSVYGDQH-YUDQIZAISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.02, ALogP 5.94, HBA 3, HBD 1, PSA 62.3, QED 0.25
Compound (SMILES): CC[C@@H](NC(=O)C1CCC(F)(F)CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: UWGOVVKLVBONPR-FGZHOGPDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.57, ALogP 2.71, HBA 5, HBD 3, PSA 117.26, QED 0.4
Compound (SMILES): CC1=C(CC(=O)NCc2ccc(-n3[se]c4ccccc4c3=O)cc2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: UPCKVYUHWODLQW-RHANQZHGSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 641.63
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccc(C#N)c(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIKey: PFNMFNLWOVHJAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 516.63, ALogP 4.05, HBA 8, HBD 1, PSA 122.35, QED 0.5
Compound (SMILES): CN1C(=O)C(C(=O)Nc2ncc(Cc3ccccc3)o2)CCc2ccccc21
InChIKey: RWSFGCCEHGPNJJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 assessed as inhibition constant by ADP-Glo Kinase assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.43, ALogP 3.43, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): O=C(NCc1ccccn1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1COCCN1C(=O)CC1CCC(F)(F)CC1
InChIKey: SWHDQWPBCJBRTL-DNQXCXABSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.61, ALogP 2.44, HBA 6, HBD 2, PSA 117.7, QED 0.43
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: MJLGVXCTSMTDEP-JBACZVJFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.6, ALogP 3.21, HBA 4, HBD 3, PSA 103.53, QED 0.61
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: ZXSCKGUKWIMOSM-YZSDQEEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 492.04, ALogP 4.67, HBA 7, HBD 3, PSA 96.09, QED 0.51
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: BYSYERDCOJUINP-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 478.94, ALogP 2.08, HBA 5, HBD 3, PSA 117.26, QED 0.39
Compound (SMILES): Cc1ccc(C2SCC(=O)N2c2ccc(OCC(=O)Nc3ccccc3)cc2)cc1
InChIKey: YOTIUUAJEOGGCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 418.52, ALogP 4.79, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCC(Sc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LJSHEDSLOSMRDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(Nc3cccc(Br)c3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: KLTINOYORPNONT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 481.38, ALogP 6.65, HBA 6, HBD 1, PSA 80.95, QED 0.26
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)C1
InChIKey: ILXDCAUPPIOQMK-YLHCSOALSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 369.8 nM (pChEMBL 6.429999828338623)
Descriptors: MW 623.14, ALogP 3.09, HBA 7, HBD 3, PSA 154.27, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2)cc1
InChIKey: COAJSLOYKGAEOP-PKTZIBPZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) TR-FRET assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.95, ALogP 3.86, HBA 4, HBD 5, PSA 106.25, QED 0.22