lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Cc1cc2c(ccc3ccccc32)oc1=O
InChIKey: VCXYTPBLXWPGOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 316.36, ALogP 4.55, HBA 3, HBD 0, PSA 39.44, QED 0.41
Compound (SMILES): Cc1cc2c(ccc3ccccc32)oc1=O
InChIKey: QKOZRPGRBXTAJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 210.23, ALogP 3.25, HBA 2, HBD 0, PSA 30.21, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: ZWDMOCLWOFLYJB-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.37, ALogP 2.98, HBA 4, HBD 3, PSA 122.12, QED 0.52
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)CC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: QXXKLWAJMOTPFM-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 447.94, ALogP 3.26, HBA 4, HBD 3, PSA 122.12, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)CC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: QXXKLWAJMOTPFM-CYBMUJFWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 447.94, ALogP 3.26, HBA 4, HBD 3, PSA 122.12, QED 0.54
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@@H](O)C3
InChIKey: NWIALXFYKPFWTR-PVFUSPOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 386.49, ALogP 1.44, HBA 5, HBD 4, PSA 107.02, QED 0.63
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.[I-]
InChIKey: ASEVPQXQYZYISK-AWWHIPSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.48, ALogP 1.4, HBA 4, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): Cl.NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: LRMKVAABEFFIDK-GPCMIKKWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 370.45, ALogP 1.25, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): N#Cc1ccc(Oc2ccccc2Cl)cc1C(F)(F)F
InChIKey: NFAUGZHIJZYNCK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 297.66, ALogP 5.02, HBA 2, HBD 0, PSA 33.02, QED 0.78
Compound (SMILES): N#Cc1ccc(Oc2cccc(Cl)c2)cc1C(F)(F)F
InChIKey: DXHVLDHCGXFICZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 297.66, ALogP 5.02, HBA 2, HBD 0, PSA 33.02, QED 0.78
Compound (SMILES): N#Cc1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIKey: CVRUYANTUNDOLA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 297.66, ALogP 5.02, HBA 2, HBD 0, PSA 33.02, QED 0.78
Compound (SMILES): COc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: OIJJXSXXDAGLIZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB-231 cells assessed as inhibition of DHT-induced response
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 293.24, ALogP 4.38, HBA 3, HBD 0, PSA 42.25, QED 0.84
Compound (SMILES): COCCNc1cc2c(NC3Cc4ccccc4C3)ncnc2cn1
InChIKey: FKDAZCINVHHUJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.41, ALogP 2.66, HBA 6, HBD 2, PSA 71.96, QED 0.67
Compound (SMILES): CN(C)CCNc1cc2c(NC3Cc4ccccc4C3)ncnc2cn1
InChIKey: FKZDWGCWJYVJIH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 348.45, ALogP 2.58, HBA 6, HBD 2, PSA 65.97, QED 0.71
Compound (SMILES): OCCOCCNc1cc2c(NC3Cc4ccccc4C3)ncnc2cn1
InChIKey: QFBGUCZGHVJUGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.44, ALogP 2.02, HBA 7, HBD 3, PSA 92.19, QED 0.53
Compound (SMILES): COCCNc1cc2c(NC3CCCCC3)ncnc2cn1
InChIKey: CWBRSHBXLYLKEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 301.39, ALogP 2.83, HBA 6, HBD 2, PSA 71.96, QED 0.8
Compound (SMILES): OCCOc1cc2c(NC3CCCCC3)ncnc2cn1
InChIKey: AOBQCCYDDDKTOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 288.35, ALogP 2.14, HBA 6, HBD 2, PSA 80.16, QED 0.88
Compound (SMILES): COCCOc1cc2c(NC3CCCCC3)ncnc2cn1
InChIKey: WWFOQFMRWGOZSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 302.38, ALogP 2.79, HBA 6, HBD 1, PSA 69.16, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C2=NCCCN2)cc1
InChIKey: FPGLKGGBGLNGJL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 433.9, ALogP 3.98, HBA 5, HBD 3, PSA 95.48, QED 0.57
Compound (SMILES): CN1CCCN=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HVLNIKATVIVPLM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.93, ALogP 4.32, HBA 5, HBD 2, PSA 86.69, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(Cl)ccc34)nc2)cc1OC1CCCC1
InChIKey: CMDAQLXZGWQKFG-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SUMO E1 (unknown origin)-mediated RanGAP1 sumoylation by immunoblotting analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 505.96, ALogP 6.44, HBA 7, HBD 2, PSA 107.49, QED 0.3
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CSc2ccccn2)c1
InChIKey: YPCLWBRDGHYSAZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.33, ALogP 5.16, HBA 5, HBD 1, PSA 77.57, QED 0.19
Compound (SMILES): c1cc2c(OCCC3CCCCN3)nc3ccsc3n2c1
InChIKey: DAKJEJKRHITXAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 301.42, ALogP 3.46, HBA 5, HBD 1, PSA 38.56, QED 0.8
Compound (SMILES): c1cc2c(OCCCN3CCCC3)nc3ccsc3n2c1
InChIKey: XYKSUODDWCJBDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 301.42, ALogP 3.41, HBA 5, HBD 0, PSA 29.77, QED 0.68
Compound (SMILES): c1cc2c(OCCCN3CCCCC3)nc3ccsc3n2c1
InChIKey: ALQLSDCRWBIKMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 315.44, ALogP 3.8, HBA 5, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): O=C(O)CC(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
InChIKey: HFQNHAFZGBVJFN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Hartley guinea pig cerebral cortex
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 441.49, ALogP 4.24, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)N(C(=O)c1cc2ccccc2[nH]1)c1ccccc1)C(=O)O
InChIKey: MUQTXBOSNNMHTI-IBGZPJMESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.44, ALogP 4.02, HBA 3, HBD 3, PSA 102.5, QED 0.59
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIKey: IRVQMFFWCSCWMQ-LJQANCHMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 393.44, ALogP 3.65, HBA 3, HBD 4, PSA 111.29, QED 0.49
Compound (SMILES): CCOP(=O)(O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: SGTDHRDPWCCRIU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.44, ALogP 4.97, HBA 5, HBD 3, PSA 101.65, QED 0.37
Compound (SMILES): CCOP(=O)(Cc1cccc(C(=O)Nc2cc(-c3cccs3)ccc2N)c1)OCC
InChIKey: JPQSJPDVUDVSLW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.49, ALogP 6.02, HBA 6, HBD 2, PSA 90.65, QED 0.31
Compound (SMILES): CCOP(C)(=O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: KSDQAXXJHATGRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 400.44, ALogP 4.82, HBA 5, HBD 2, PSA 81.42, QED 0.46
Compound (SMILES): COP(=O)(c1ccccc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: KDDZFAMHBWRFCE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.48, ALogP 5.12, HBA 5, HBD 2, PSA 81.42, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)c1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: TYPSCFPZXIHDPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 705.83, ALogP 9.64, HBA 6, HBD 1, PSA 85.84, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1)c1c(-c2nnc(C3(C(F)(F)F)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: VRSCBRXOYCDODK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 663.28, ALogP 8.5, HBA 6, HBD 1, PSA 85.84, QED 0.2
Compound (SMILES): O=S(=O)([O-])OOS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: CHQMHPLRPQMAMX-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow assay
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 194.14, ALogP -1.46, HBA 6, HBD 2, PSA 127.2, QED 0.32
Compound (SMILES): N#C[Se-].[Na+]
InChIKey: IBJRLHARKKQREK-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-catalyzed CO2 hydration by stopped flow assay
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 105.99
Compound (SMILES): S=C([S-])[S-].[Na+].[Na+]
InChIKey: USAIOOFEIMNEDN-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-catalyzed CO2 hydration by stopped flow assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 110.23, ALogP 1.13, HBA 1, HBD 2, PSA 0, QED 0.35
Compound (SMILES): COc1cccc2oc(=O)c(Cc3ccccc3)cc12
InChIKey: XJSXZFXFKVCTQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc2oc(=O)c(Cc3ccccc3)cc2c1
InChIKey: JKXJVLQFGQBEQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc2oc(=O)c(C)cc2c1
InChIKey: DCILGSCUIBKXBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): O=c1oc2ccc(I)cc2cc1Cc1ccccc1
InChIKey: QDODXLKHZZZCBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 362.17, ALogP 3.99, HBA 2, HBD 0, PSA 30.21, QED 0.51
Compound (SMILES): Cc1cc2cc(I)ccc2oc1=O
InChIKey: BFLNDZDGFIJKQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.07, ALogP 2.71, HBA 2, HBD 0, PSA 30.21, QED 0.55
Compound (SMILES): Cc1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: SITHDQSYVFDQJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 273.51, ALogP 3.52, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): O=c1oc2ccc([N+](=O)[O-])cc2cc1Cc1ccccc1
InChIKey: FZFKCPVYRKGVBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 3.29, HBA 4, HBD 0, PSA 73.35, QED 0.42
Compound (SMILES): COc1ccc2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: QPWFLKNRFVJYCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)Cc2cccc3ccccc23)cc1
InChIKey: SKFUADMYBNMIQF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 319.4, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: TWJCGHSHWTVCAX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 314.34, ALogP 2.5, HBA 4, HBD 1, PSA 81.47, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccccc2)cc1
InChIKey: AHRFBEQUSIUWEF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 285.34, ALogP 2.43, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3
InChIKey: NWIALXFYKPFWTR-VYOKXSSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 386.49, ALogP 1.44, HBA 5, HBD 4, PSA 107.02, QED 0.63
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[I-]
InChIKey: RQAMRLUMGMUCFS-FQRXUBFDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.47, ALogP 1.06, HBA 4, HBD 2, PSA 89.62, QED 0.76
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[I-]
InChIKey: VYZRRRRJXDLIFG-KNLJMPJLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): Cl.O=C(/C=C/c1ccc(-c2cc(CN3CCOCC3)on2)cc1)NO
InChIKey: NIBBVANAWUQEHK-ZIKNSQGESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.36, ALogP 1.69, HBA 6, HBD 2, PSA 87.83, QED 0.49
Compound (SMILES): FC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: DGVKMLVLUHANCZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 334.48, ALogP 3.88, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): COc1cccc(Oc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIKey: OACAISSJVCYONS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.24, ALogP 4.38, HBA 3, HBD 0, PSA 42.25, QED 0.84
Compound (SMILES): COc1ccc(Oc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: QEIYEEGDRZMURC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.24, ALogP 4.38, HBA 3, HBD 0, PSA 42.25, QED 0.84
Compound (SMILES): CCc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BUQGJALCBYKRRC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.27, ALogP 4.93, HBA 2, HBD 0, PSA 33.02, QED 0.8
Compound (SMILES): CCCc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JDWLYJIAXKLEJX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.3, ALogP 5.32, HBA 2, HBD 0, PSA 33.02, QED 0.77
Compound (SMILES): N#Cc1ccc(Oc2ccccc2-c2ccccc2)cc1C(F)(F)F
InChIKey: FYQBBZXBJDEXKR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.32, ALogP 6.04, HBA 2, HBD 0, PSA 33.02, QED 0.58
Compound (SMILES): CC(C)c1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: MDDGXIGSJTWPHQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 305.3, ALogP 5.49, HBA 2, HBD 0, PSA 33.02, QED 0.75
Compound (SMILES): OCCCOc1cc2c(NC3CCCCC3)ncnc2cn1
InChIKey: QKDUKCLZOYQHTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 302.38, ALogP 2.53, HBA 6, HBD 2, PSA 80.16, QED 0.8
Compound (SMILES): O=C1CCCN1CCOc1cc2c(NC3CCCCC3)ncnc2cn1
InChIKey: QTADKBWBFMMERU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.44, ALogP 2.77, HBA 6, HBD 1, PSA 80.24, QED 0.86
Compound (SMILES): NCCNc1cc2c(NC3CCCCC3)ncnc2cn1
InChIKey: LZBYMXZGKZKUKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.38, ALogP 2.14, HBA 6, HBD 3, PSA 88.75, QED 0.78
Compound (SMILES): NCCCNc1cc2c(NC3CCCCC3)ncnc2cn1
InChIKey: YYBIHKMINYNWQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.41, ALogP 2.53, HBA 6, HBD 3, PSA 88.75, QED 0.71
Compound (SMILES): c1nc(NC2CCCCC2)c2cc(NCCN3CCOCC3)ncc2n1
InChIKey: QACKSTAQWHEHPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 356.47, ALogP 2.51, HBA 7, HBD 2, PSA 75.2, QED 0.82
Compound (SMILES): c1nc(NC2CCCCC2)c2cc(OCCN3CCOCC3)ncc2n1
InChIKey: PJHUTKRXKQILPQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.46, ALogP 2.48, HBA 7, HBD 1, PSA 72.4, QED 0.85
Compound (SMILES): O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SNFCLDLIFRJVTA-QURGRASLSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 346.35, ALogP 5.26, HBA 5, HBD 1, PSA 96.96, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIKey: QNQJCHPPZFUFQB-UHFFFAOYSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 465.51, ALogP 6.23, HBA 3, HBD 5, PSA 111.36, QED 0.23
Compound (SMILES): CCN(CC)CCCCOc1nc2ccsc2n2cccc12
InChIKey: PWKYPAQIWLUCIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 317.46, ALogP 4.05, HBA 5, HBD 0, PSA 29.77, QED 0.59
Compound (SMILES): c1cc2c(OCCCCN3CCCCC3)nc3ccsc3n2c1
InChIKey: MPFNPMOPQYSDJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 329.47, ALogP 4.19, HBA 5, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIKey: XSKRQUQMIKQJIM-KRWDZBQOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 411.48, ALogP 3.36, HBA 4, HBD 4, PSA 111.29, QED 0.45
Compound (SMILES): CSCC[C@@H](NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIKey: XSKRQUQMIKQJIM-QGZVFWFLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 411.48, ALogP 3.36, HBA 4, HBD 4, PSA 111.29, QED 0.45
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccccc2oc1=O
InChIKey: KUWSPPXPGQEHSQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.32, ALogP 2.86, HBA 3, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): CC(C)NC(=O)c1cc2ccccc2oc1=O
InChIKey: DYFRHCOMCPYXPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 25360 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): CC(C)CNC(=O)c1cc2ccccc2oc1=O
InChIKey: BKVFDOZWDVAMFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 245.28, ALogP 2.18, HBA 3, HBD 1, PSA 59.31, QED 0.84
Compound (SMILES): COP(=O)(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)c1ccccc1
InChIKey: MLQPEVICWDREHG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.51, ALogP 6, HBA 5, HBD 2, PSA 81.42, QED 0.26
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CP(=O)(O)c2ccccc2)cc1
InChIKey: IPWXMLMEBMYQEH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.48, ALogP 5.35, HBA 4, HBD 3, PSA 92.42, QED 0.27
Compound (SMILES): COP(=O)(Cc1cccc(C(=O)Nc2cc(-c3cccs3)ccc2N)c1)c1ccccc1
InChIKey: YESYBBLVBUYLNF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.51, ALogP 6, HBA 5, HBD 2, PSA 81.42, QED 0.26
Compound (SMILES): CCP(=O)(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OC
InChIKey: BQATZQQVKCHLGZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.47, ALogP 5.69, HBA 5, HBD 2, PSA 81.42, QED 0.38
Compound (SMILES): COc1ccc2cc(C)c(=O)oc2c1
InChIKey: LMFMSNMYCXCPRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): COc1cccc2cc(Cc3ccccc3)c(=O)oc12
InChIKey: BLDPWZKMVHRYSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cccc2cc(C)c(=O)oc12
InChIKey: QGOAKPLHVMJIHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): COc1cc(C)cc2oc(=O)c(Cc3ccccc3)cc12
InChIKey: AOPKGUPAQXHRKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): COc1cc(C)cc2oc(=O)c(Cc3ccccc3C)cc12
InChIKey: VXKGVRNBJREILW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 294.35, ALogP 4.01, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): COc1cc(C)cc2oc(=O)c(Cc3ccc(C)cc3)cc12
InChIKey: BYYVCBDELDRXCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.35, ALogP 4.01, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): COc1cc(C)cc2oc(=O)c(Cc3ccccc3Cl)cc12
InChIKey: KYNYWAHSCCACJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 314.77, ALogP 4.35, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QVJYGMLAIWRCFT-IHDYSDQQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 3.64, HBA 5, HBD 4, PSA 102.82, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: AKBYXQQHOAZMPQ-HPBPSMLHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 334.34, ALogP 2.61, HBA 5, HBD 4, PSA 102.82, QED 0.37
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: PKEBTTYWUMEDGQ-WAVHTBQISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 311.73, ALogP 3.31, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3
InChIKey: XMMYBZHHAZNWDZ-TYCQWZJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.47, ALogP 2.07, HBA 4, HBD 3, PSA 86.79, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1CCC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BCCCNPNAGFNEMJ-VAKZPMALSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.45, ALogP 1.74, HBA 4, HBD 2, PSA 75.79, QED 0.87
Compound (SMILES): Oc1ccc2c3c1O[C@H]1CCC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XBPQMXFKKJADMC-WOUAJJJCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 327.42, ALogP 2.35, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIKey: KIBALXBELNWKRK-IYOUNJFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 314.38, ALogP 1.36, HBA 4, HBD 2, PSA 83.63, QED 0.82
Compound (SMILES): CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIKey: BSIMUCFMGOYWKP-GWLLULGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.37, ALogP 1.02, HBA 4, HBD 1, PSA 72.63, QED 0.84
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(F)(F)CC2)cc1
InChIKey: GZZBDVWTYWARQK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 280.32, ALogP 3.06, HBA 3, HBD 0, PSA 36.26, QED 0.78
Compound (SMILES): FCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: JRFMDYWVKRGBGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 251.34, ALogP 3.41, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): FCCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: CKQQSVANJMAKBB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 265.37, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): F[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1
InChIKey: CNANVGDNJVODAU-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in HEL293 cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 320.45, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: WGPKLDKIJUOVQB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 291.27, ALogP 4.99, HBA 2, HBD 0, PSA 33.02, QED 0.78
Compound (SMILES): Cc1cc(C)c(Oc2ccc(C#N)c(C(F)(F)F)c2)c(C)c1
InChIKey: XMMDWVWTOYZZAJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.3, ALogP 5.29, HBA 2, HBD 0, PSA 33.02, QED 0.75
Compound (SMILES): N#Cc1ccc(Oc2ccccc2O)cc1C(F)(F)F
InChIKey: OILQEGDAOXVJJG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 279.22, ALogP 4.07, HBA 3, HBD 1, PSA 53.25, QED 0.9
Compound (SMILES): CSc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BHGCWADCRHBUMS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB-231 cells assessed as inhibition of DHT-induced response
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 309.31, ALogP 5.09, HBA 3, HBD 0, PSA 33.02, QED 0.74
Compound (SMILES): CCOc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CQLBTXZQYBMHPR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB-231 cells assessed as inhibition of DHT-induced response
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 307.27, ALogP 4.77, HBA 3, HBD 0, PSA 42.25, QED 0.82
Compound (SMILES): CCSc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BEAKSVZSFNBSKW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 323.34, ALogP 5.48, HBA 3, HBD 0, PSA 33.02, QED 0.7
Compound (SMILES): c1nc(NC2CCCCCC2)c2cc(OCCN3CCOCC3)ncc2n1
InChIKey: OGIVDFLCEHDQBN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.49, ALogP 2.87, HBA 7, HBD 1, PSA 72.4, QED 0.78
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c3)nc2c1
InChIKey: MUGWOYWBYPSGSI-MDZDMXLPSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 413.43, ALogP 5.67, HBA 5, HBD 1, PSA 98.27, QED 0.26
Compound (SMILES): CC(=O)Nc1cccc(C(C)(C)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)c1
InChIKey: GMHDPRHDMOFAGT-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 419.57, ALogP 6.29, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: SNZXSQJPXKRADT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 301.42, ALogP 3.27, HBA 5, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): CCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: RZFPSYUVZCCIFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 315.44, ALogP 3.66, HBA 5, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): CCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: ZJPKMWZNBQJVDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 329.47, ALogP 4.05, HBA 5, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): CCCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: CZPMNOSNQHHGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.5, ALogP 4.44, HBA 5, HBD 0, PSA 29.77, QED 0.66
Compound (SMILES): CCCCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: IVYWQCJSAJQIKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 357.52, ALogP 4.83, HBA 5, HBD 0, PSA 29.77, QED 0.57
Compound (SMILES): CC(C)N1CCC(COc2nc3ccsc3n3cccc23)CC1
InChIKey: XZJQOXFJZNYYOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 329.47, ALogP 4.05, HBA 5, HBD 0, PSA 29.77, QED 0.72
Compound (SMILES): NCCNC(=O)c1cc2ccccc2oc1=O
InChIKey: ZZZHRZHNTZJEMF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 232.24, ALogP 0.48, HBA 4, HBD 2, PSA 85.33, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1Cc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: SUXPUGHNKXZRPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 355.39, ALogP 4.64, HBA 3, HBD 1, PSA 59.31, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: XUNAVIWFCXQWCJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: OJCPTZMTRMJDRI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc2ccccc2oc1=O
InChIKey: WBIXRKMWHQWRMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 283.26, ALogP 3.18, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): CCP(=O)(Cc1cccc(C(=O)Nc2cc(-c3cccs3)ccc2N)c1)OC
InChIKey: ROPGCNDHOFSSDM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.47, ALogP 5.69, HBA 5, HBD 2, PSA 81.42, QED 0.38
Compound (SMILES): CCP(=O)(CC)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: CRIDCHWTVFTBRJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.5, ALogP 6.15, HBA 4, HBD 2, PSA 72.19, QED 0.36