lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(nn(C)c5c3)N(C)C(=O)N4)CC2)c(Cl)n1
InChIKey: QEKWTCHXWRUWFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 2 hrs by ELISA
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 468.95, ALogP 2.29, HBA 7, HBD 2, PSA 98.63, QED 0.57
Compound (SMILES): CCN(CC)CCOc1ccc2c(Nc3cc(OC)c(Cl)cc3Cl)ncnc2c1
InChIKey: JDDUZYCRRJIFPK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.36, ALogP 5.41, HBA 6, HBD 1, PSA 59.51, QED 0.49
Compound (SMILES): Cc1cc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)ncc1NCCO
InChIKey: PGEKAIBSFLWNFM-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 494.62, ALogP 3.65, HBA 6, HBD 3, PSA 111.63, QED 0.38
Compound (SMILES): CCOc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CN1CCCCC1=O)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: LSIUYZMQBWXYIS-SBOKMITGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 617.72, ALogP 6.75, HBA 7, HBD 2, PSA 103.41, QED 0.2
Compound (SMILES): O=C(Nc1ccc2c(c1)CNCC2)c1n[nH]c2ccc(-c3cccnc3F)cc12
InChIKey: PVEUESNYBASUQP-UHFFFAOYSA-N
Target: Tribbles homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92519
Assay: Inhibition of TRIB2 (unknown origin) assessed as reduction in ATP binding affinity incubated for 120 mins in presence of Mg/ATP by radiometric kinase assay
Measurement: IC50 = 65.21 nM (pChEMBL 7.190000057220459)
Descriptors: MW 387.42, ALogP 3.66, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@@H](c2ccccc2)C1
InChIKey: PQIIVEGVNQWGRI-UPRLRBBYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 657.65, ALogP 4.8, HBA 5, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): Cc1cnc2c(-c3cccc4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: MPHFBSCPJOHTMO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant N-terminal GST-Thrombin-tagged human WEE1 (215 to 646 end residues) incubated for 45 min in presence of ATP by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 2.36, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C(=O)NC#N)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: MRFPJRSDIDFEEB-GOSISDBHSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.46, ALogP 1.95, HBA 9, HBD 1, PSA 123.82, QED 0.32
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(Cc3cc(C)nc4onc(N)c34)cc2)c1
InChIKey: JRJAOJXJLFNTMZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 5939.5 nM (pChEMBL 5.230000019073486)
Descriptors: MW 401.47, ALogP 4.91, HBA 5, HBD 3, PSA 106.07, QED 0.44
Compound (SMILES): N[C@H](CNC(=O)CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: JBMJHZLLOFITEB-NSHDSACASA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 568.15, ALogP 2.37, HBA 5, HBD 4, PSA 104.81, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5[C@H](C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to CM5 chip-immobilized GST-tagged PARP1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): N=C(N)N1CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: IRLYVPGHYPHHMW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to 4PCP WAVE chip-immobilized His-tagged full-length recombinant SHP2 (unknown origin) assessed as equilibrium dissociation rate by Grating-coupled interferometry
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.32, ALogP 2.53, HBA 6, HBD 3, PSA 108.15, QED 0.54
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: WSOJKPLHXJCURO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of C-terminal human recombinant KAT6B (431 to end residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.48, ALogP 4.84, HBA 4, HBD 1, PSA 76.38, QED 0.53
Compound (SMILES): CC(C)c1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: PAFLWUGGJFEXPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 526.64, ALogP 3.19, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): N#Cc1nc(C(=O)NCc2c[nH]c3ccccc23)co1
InChIKey: AUNIAOJPQWSSEN-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 20 mins by enzymatic analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 266.26, ALogP 1.96, HBA 4, HBD 2, PSA 94.71, QED 0.76
Compound (SMILES): CCOc1ccccc1N1CCN(c2ccc(/C=C3\SC(=O)NC3=O)cc2)CC1
InChIKey: KAFIVASIVOFZLP-HKWRFOASSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 409.51, ALogP 3.74, HBA 6, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): C[C@@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-AOMKIAJQSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC(C)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: XNLLUXMNFOIPDA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 446.37, ALogP 4.06, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): CCn1c(NC(C)C)nc(C)c(Br)c1=O
InChIKey: DOZFSIYWHOJACB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 274.16, ALogP 2.15, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Clc1cnc2[nH]c(C3CCNCC3)nc2c1-c1cnn(CC2CC2)c1
InChIKey: PWYZHNQEKGCWRP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.86, ALogP 3.35, HBA 5, HBD 2, PSA 71.42, QED 0.75
Compound (SMILES): Cl.c1ccc(C2CCOC3(CCN(Cc4ccc5ccccc5c4)CC3)C2)cc1
InChIKey: PJZXPAGCCBJCJL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 371.52, ALogP 5.77, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: DBOSQKGNJZTGTC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 616.7, ALogP 3.14, HBA 10, HBD 5, PSA 168.89, QED 0.13
Compound (SMILES): CCCCCCOCc1c(C(=O)OC)n(O)c2cccc(Br)c12
InChIKey: LNJDVRYHCQLOSZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of intracellular LDHA activity in human DLD-1 cell lysate assessed as conversion of NADH from NAD+ by spectrofluorometry
Measurement: IC50 = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 384.27, ALogP 4.52, HBA 5, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: NEKFXAHRSUWTPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528.61, ALogP 3.26, HBA 9, HBD 2, PSA 129.49, QED 0.27
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3cccnc3[N+](=O)[O-])cc2)c2ccc3ccccc3c2N1
InChIKey: PASPVIZBEZGSQU-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 467.44, ALogP 4.4, HBA 6, HBD 2, PSA 134.54, QED 0.26
Compound (SMILES): CC(=O)Oc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: VQADZZSOFIEXLD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.59, ALogP 4.35, HBA 8, HBD 0, PSA 82.62, QED 0.27
Compound (SMILES): COc1cc(F)ccc1Oc1cc(C(F)(F)F)ncc1C(=O)Nc1ccnnc1
InChIKey: FDAQJVCMAPXZSW-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.31, ALogP 4.08, HBA 6, HBD 1, PSA 86.23, QED 0.64
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCN1CCCN2CC1
InChIKey: ZITILNLPDQDKOT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 149.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 385.47, ALogP 3.48, HBA 6, HBD 0, PSA 46.42, QED 0.46
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3cncn3C)nc(N)c2cn1
InChIKey: XPTAASNOZLTEFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.39, ALogP 2.4, HBA 8, HBD 2, PSA 99.47, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c(OC)c1
InChIKey: NXDXABNCWHHNRY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 598.15, ALogP 6.19, HBA 7, HBD 1, PSA 97.83, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(C)=O)CSSC[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: UWTKZXCZCNXUTG-VSFAMJGOSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of pERK in human ASPC1 cells measured after 18 hr
Measurement: EC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 2715.23
Compound (SMILES): Cc1ccccc1S1(=O)=N[Se]c2cccc(C)c21
InChIKey: GXVKIYITWIDTGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 14090 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.29
Compound (SMILES): CC(F)(F)CNCCCCN.Cl.Cl
InChIKey: QTVLOIFDWIIHIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 166.22, ALogP 0.97, HBA 2, HBD 2, PSA 38.05, QED 0.58
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc3ccccc3c2)CC1
InChIKey: XOESWPIDRFQRGI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5cc(F)ccc5c4)cc3)sc3c2CCOC3)cc1
InChIKey: OOJSPJWLUVOZOR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 22.02 nM (pChEMBL 7.659999847412109)
Descriptors: MW 551.64, ALogP 7, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): COCCNC(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: DQWJFOJZXIRUCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 620.75, ALogP 5.37, HBA 9, HBD 3, PSA 132.63, QED 0.18
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCNCC4)cc3OC)n2)c2ccccc21
InChIKey: FTHUCRAOZNKEFK-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 483.58, ALogP 3.92, HBA 8, HBD 3, PSA 96.34, QED 0.34
Compound (SMILES): CCCCC(=O)N1Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2C1
InChIKey: GJFBFHFOQQXIIC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 347.42, ALogP 3.57, HBA 4, HBD 1, PSA 74.77, QED 0.77
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(=N)N)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: SRKHDAIKNQMFHB-UKINRTKHSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 539.04, ALogP 4.18, HBA 8, HBD 4, PSA 159.84, QED 0.18
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: PICZNCCHWGOOOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.47, ALogP 3.3, HBA 5, HBD 2, PSA 67.15, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)ncn5C(C)C(=O)N4)CC2)c(C)n1
InChIKey: CTNLKYLQHLCAHL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): Cc1cc(-c2nc3c(F)c(-c4cccc5ccc(F)cc45)c(CCC#N)cc3c3c2cc(CN2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)ccn1
InChIKey: RBCIYUWLZXMAHN-WYOYJMDQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 668.75, ALogP 7.01, HBA 7, HBD 1, PSA 96.07, QED 0.2
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1ccc(Br)s1
InChIKey: QKIVHLWHTBRMHQ-KBXRYBNXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 22220 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.22, ALogP 4.96, HBA 2, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccccc4OCC)CC3)cc2)C1=O
InChIKey: ARHATTWCRYKNGD-NKFKGCMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 1735 nM (pChEMBL 5.760000228881836)
Descriptors: MW 447.56, ALogP 4.08, HBA 6, HBD 0, PSA 53.09, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nc(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cs2)cc1
InChIKey: WSLAEEOLWAESDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 654.7, ALogP 2.42, HBA 10, HBD 3, PSA 185, QED 0.26
Compound (SMILES): CCC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: RRAIWEYJTHPLGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR DM T790M/L858R mutant (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.83, ALogP 3.7, HBA 7, HBD 3, PSA 96.76, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(F)cc2)C(=O)NC3)nc1
InChIKey: XXAKDHZBWKSRFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulator activity at rat mGluR3 receptor by TI flux assay-based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 4.11, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: DKBQWMNSDHYBEI-VDCNTFTISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-PLH*SpT from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1790.93
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(-c2cccnc2)cnn1
InChIKey: GRWIHWOYQVLJOH-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human N-terminal GST-tagged TGFbetaR2 (190 to end residues) expressed in baculovirus infected Sf9 insect cells using MPB peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.71, ALogP 4, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1CN1CCO[C@H](c2ccccc2)C1
InChIKey: OJNQGWZEEJUMLW-NLJOTIRTSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 649.7, ALogP 5.34, HBA 6, HBD 3, PSA 119.41, QED 0.28
Compound (SMILES): Cc1csc(NC(=O)c2cc(OC[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: QLJSXSRJHFPOCN-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.48, ALogP 3.73, HBA 7, HBD 1, PSA 73.34, QED 0.74
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(C2CCOCC2)c1
InChIKey: FQPFYCSBFICLPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 550.65, ALogP 3.82, HBA 12, HBD 1, PSA 138.94, QED 0.33
Compound (SMILES): COc1ccc(C(CCN(C)C)Oc2cccc3c2OCO3)cc1.O=C(O)C(=O)O
InChIKey: UDXPJZBJMFPSFE-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 217.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.4, ALogP 3.5, HBA 5, HBD 0, PSA 40.16, QED 0.78
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc6cn[nH]c6c5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: VXNAVQCXVPNCQB-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 576.65, ALogP 4.63, HBA 9, HBD 2, PSA 118.39, QED 0.26
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ccncc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: VYTMUQKXZPEIRF-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 666.66, ALogP 3.29, HBA 11, HBD 2, PSA 147.19, QED 0.3
Compound (SMILES): O=C(O)c1csc(-c2ccccc2Br)n1
InChIKey: ZVYCBOMUAAYYML-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.13, ALogP 3.27, HBA 3, HBD 1, PSA 50.19, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(NC(=S)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: FFGCIJFAGSLFIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 728.85, ALogP 2.86, HBA 9, HBD 4, PSA 184.14, QED 0.18
Compound (SMILES): CCCNS(=O)(=O)c1ccc(-c2ccccc2N(Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2ccsc2)cc1
InChIKey: SOCCSZXWSGDUBN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 (unknown origin) by surface plasmon resonance method
Measurement: Kd = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 572.67, ALogP 6.9, HBA 4, HBD 1, PSA 66.48, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCCC4)cc3OC)n2)c2ccccc21
InChIKey: YEYZMECVCUTQCY-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 128.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.56, ALogP 5.11, HBA 7, HBD 2, PSA 84.31, QED 0.37
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: USPYDUPOCUYHQL-KVHKMPIWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 332.48, ALogP 3.78, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(=O)NC(=O)CNC(=O)[C@@H](CO)NC(=O)C(CCCNC(=N)CCl)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)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)CN)C(C)C
InChIKey: HFSNSFJIBOGENX-KOEUNIHWSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of His-tagged human recombinant PRMT6 extracted from Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 2037.8
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(C3CC3)cc2)n1
InChIKey: ZKPIXVRSCAJMSL-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.44, ALogP 3.32, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): Cc1cc(F)c2[nH]ncc2c1-c1c(N)c(=O)[nH]c2cc(Cl)cnc12
InChIKey: WKOSDUWUBGUPLX-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 527.4 nM (pChEMBL 6.28000020980835)
Descriptors: MW 343.75, ALogP 3.15, HBA 4, HBD 3, PSA 100.45, QED 0.49
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cc(-n2ccc(Cl)n2)cnn1
InChIKey: NVQQLAGTDVCPIZ-CYBMUJFWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.86, ALogP 3.3, HBA 8, HBD 0, PSA 84.06, QED 0.5
Compound (SMILES): Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC(=O)C6CCCC6)cc45)cc3C)c2n1
InChIKey: YNQNWDKJHQAQNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 503.61, ALogP 7.46, HBA 6, HBD 2, PSA 89.03, QED 0.25
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(N5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: RMXZLYWUZFVFSH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 926.04, ALogP 4.76, HBA 13, HBD 2, PSA 171.75, QED 0.17
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc3c2OCC(N)C3)n1
InChIKey: CGFGGYBZGWIWRE-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation at Ser376 in human Jurkat cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 378.44, ALogP 2.44, HBA 7, HBD 2, PSA 107.95, QED 0.72
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ncn2)ncc1F
InChIKey: NEWNFJJXVSTQGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 678.68, ALogP 5.5, HBA 9, HBD 2, PSA 129.23, QED 0.21
Compound (SMILES): C[C@@H](Oc1ccc2ncc3c(c2c1)CCOC3)c1cncc(-c2nc(Cl)c[nH]2)c1
InChIKey: ZZTIEDAGFODKQY-CYBMUJFWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 4.89, HBA 5, HBD 1, PSA 72.92, QED 0.52
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(O)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: UDMVNLUNKHLYBY-ZMOGYAJESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 468.5, ALogP 1.45, HBA 11, HBD 2, PSA 163.4, QED 0.3
Compound (SMILES): CCc1nc(C2CCCCCC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: TWWLVZLYUIINBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone 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 = 71.59 nM (pChEMBL 7.139999866485596)
Descriptors: MW 611.76, ALogP 8.96, HBA 6, HBD 2, PSA 93.28, QED 0.18
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2cccnc2)C1
InChIKey: HKHKJBJWDAHTNZ-KBOKOGPMSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 664.67, ALogP 4.26, HBA 7, HBD 3, PSA 149.37, QED 0.32
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](CCN(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: SYEOAAWGJHGTSD-AWCRTANDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.75, ALogP 4.47, HBA 6, HBD 1, PSA 45.55, QED 0.51
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-PSWAGMNNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL (unknown origin) by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: OFHCXJAJMJKIFU-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 550.59, ALogP 5.36, HBA 9, HBD 2, PSA 123.3, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)c1ccccn1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: HVLKWDFMHHZYFS-INIZCTEOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 412.54, ALogP 3.7, HBA 6, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MRYQMGUQQZXSTJ-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 434.44, ALogP 5.07, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCSC2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XJRLJZWJJWQXHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.45, ALogP 2.41, HBA 6, HBD 1, PSA 123.61, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(O)cc2)cc1
InChIKey: OXGHINRTZNSCPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 289.32, ALogP 3.11, HBA 4, HBD 3, PSA 87.43, QED 0.35
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1ccc(C#N)cc1)CO2
InChIKey: GNOPJFPTSIIAKG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 3.39, HBA 4, HBD 0, PSA 62.56, QED 0.83
Compound (SMILES): O=C(NC1COCC1(F)F)N(Cc1ccncc1)C(F)F
InChIKey: DVAMCWVZFAXQFP-UHFFFAOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.25, ALogP 1.85, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCN[C@H](c2ccccc2)C1
InChIKey: QMWFWPWZANQXJF-JCYRPKCISA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 662.7, ALogP 4.44, HBA 6, HBD 4, PSA 139.28, QED 0.27
Compound (SMILES): CCc1c(-c2cnc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: MKUAXPFNSNIKBA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal His-tagged USP7 catalytic domain (208 to 554 residues) (unknown origin) by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 331.38, ALogP 3.54, HBA 5, HBD 3, PSA 100.71, QED 0.53
Compound (SMILES): Oc1cc(O)cc(C(=S)Nc2ccc(O)c(O)c2)c1
InChIKey: KGNLCSABISCWBA-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 277.3, ALogP 2.3, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)ccc1-c1nnn[nH]1
InChIKey: YOZXCSPJLDABGU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 402.41, ALogP 5.06, HBA 6, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1
InChIKey: XGALIJCXCLWOJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.83, ALogP 3.28, HBA 3, HBD 5, PSA 115.53, QED 0.2
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCOCC4)n3)cs2)c1
InChIKey: SNMHOVMMIMOVII-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.57, ALogP 1.02, HBA 10, HBD 2, PSA 135.52, QED 0.5
Compound (SMILES): COc1ccc2c(CN[C@H]3CC[C@@H](Nc4ncc(C(=O)NO)cn4)CC3)cn(C)c2c1.Cl
InChIKey: XFSOUDYXWXCXSV-OKZTUQRJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.51, ALogP 2.61, HBA 8, HBD 4, PSA 113.33, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCC(Br)C(=O)N3)n1
InChIKey: MZXIMJXIPKTENB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 450.36, ALogP 3.35, HBA 5, HBD 2, PSA 91.92, QED 0.3
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: RSBPQPXYVIMAQD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells incubated for 24 hrs by FLIPR potassium assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.46, ALogP 3.08, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): CNc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: XAVVASHFBMVIMQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 406.46, ALogP 4.26, HBA 5, HBD 2, PSA 88.41, QED 0.52
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NC4CCC(Nc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: GJSMPQMLJGHRNJ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 649.75, ALogP 5.29, HBA 10, HBD 3, PSA 153.12, QED 0.2
Compound (SMILES): CC1(C)CC[C@@H](c2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: ZWIIQUQRJMVXAG-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 539.69, ALogP 5.7, HBA 6, HBD 2, PSA 83.92, QED 0.38
Compound (SMILES): CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: APMGTYIIQZWVGY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 497.47, ALogP 7.31, HBA 5, HBD 1, PSA 81.79, QED 0.27
Compound (SMILES): Cc1cnc(N)nc1-n1ncc2ccc(C#CCN(C)C)cc21
InChIKey: ZBSSFOBEKCDCLW-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 306.37, ALogP 1.62, HBA 6, HBD 1, PSA 72.86, QED 0.73
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](Oc2ccc(Cc3ccc4c(n3)NCCC4)cc2)C1
InChIKey: DFEATOKBHYBXBK-NAKRPHOHSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.61, ALogP 5.19, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCC(Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: HRFBIIIFVXUOAQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.93, ALogP 3.21, HBA 8, HBD 0, PSA 74.53, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(CNC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1)NO
InChIKey: QEWPAYFJDUFZNG-FKIZTMCRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 470.5, ALogP 2.3, HBA 7, HBD 3, PSA 103.37, QED 0.31
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3cc4ccccc4cc3oc2=O)cc1OC(C)=O
InChIKey: KSFMPQLYWPJCAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate by amplex red staining based fluorometric analysis
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 388.38, ALogP 4.46, HBA 6, HBD 0, PSA 82.81, QED 0.22
Compound (SMILES): CN(C)CC#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1
InChIKey: YZFBGCFBYCWMKC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 291.36, ALogP 1.92, HBA 5, HBD 1, PSA 59.97, QED 0.73
Compound (SMILES): COC(=O)CCSSC(=S)N1CCC(O)CC1
InChIKey: BEBGYMVAFSLZSM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.45, ALogP 1.67, HBA 6, HBD 1, PSA 49.77, QED 0.37