lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)c2c(-c3ccc(OC)cc3)sc3ccccc23)cc1
InChIKey: GKLNUSVOHXBWML-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 1.5 hrs
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 374.46, ALogP 5.82, HBA 4, HBD 0, PSA 35.53, QED 0.41
Compound (SMILES): Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: LAZPBGZRMVRFKY-HNCPQSOCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2nccn2)cc1
InChIKey: MBNINRCJDJMURD-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.48, ALogP 4.29, HBA 6, HBD 1, PSA 94.04, QED 0.44
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(O)c2)c1)C(=O)O
InChIKey: ZNFSSBKROKSXNN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from cloned rat GluK2(V,C,R)A receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 326.18, ALogP 3.32, HBA 3, HBD 3, PSA 83.55, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBYWUFHJUDTSOC-SOVPELCUSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Binding affinity to a TEV-cleavable N-terminal His6-tagged human recombinant haspin (470 to 798 residues) assessed as dissociation constant
Measurement: Kd > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 281.23, ALogP -1.89, HBA 9, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): CN1CCCc2cc3c(cc2-c2ccccc2CC1)OCO3
InChIKey: IPSSDOFRDHFANX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.5, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Cc1ccccc1CC1c2ccc(O)cc2CCN1C
InChIKey: HKYVEEPQWZMBJJ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.47, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCc1cc(OC)ccc1C1Cc2ccccc2CN1C
InChIKey: KTAAQEHLGMUIRW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): NCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-BEJSXWRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-HHMOXRITSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): Oc1ccc2c(c1)CCN1Cc3ccccc3CC21
InChIKey: QXUOSGAFYZBCAK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 251.33, ALogP 3.05, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2Cc1ccccc1C
InChIKey: JVAVTGGGYFPSIB-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.78, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCN(C)Cc1ccccc1CC2
InChIKey: SXNYQFGWYSVRLE-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 281.4, ALogP 3.47, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCN1CCc3ccccc3C21
InChIKey: WJXQBRZOHAKKTH-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 3.2, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Oc1ccc2c(c1)CCN1CCc3ccccc3C21
InChIKey: WKDIBUGWHRYVFS-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 2.9, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3ccccc3CC21
InChIKey: DVRLIKWPAJQERN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 265.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1CCc2cc(O)ccc2CCc2ccccc2C1
InChIKey: MVWVAUAORDNVHV-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCCN1Cc3ccccc3C21
InChIKey: JATYIIXSEHMITM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 3.55, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCCN(C)Cc1ccccc1C2
InChIKey: SDRGVAOUBSYRSJ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1CCCc2cc(O)ccc2Cc2ccccc2C1
InChIKey: CYPJQZCDRFFIJS-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 267.37, ALogP 3.36, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: PFENFDGYVLAFBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 3.07, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CC1=CC(C)(C)c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: MJVMQLBPBQQMEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 4.54, HBA 5, HBD 1, PSA 63.47, QED 0.71
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1c(Cl)nc3sccn13)C(C)=C(C)C2
InChIKey: OYCSAKPQXKWSDF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.92, ALogP 4.21, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-VQHVLOKHSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells by phosphotyrosine ELISA
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: VYSGSWCDOXJVNF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 340.43, ALogP 3.91, HBA 6, HBD 2, PSA 100.19, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-RBYRPSCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1211.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-KMWMRXANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-RBYRPSCESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-KMWMRXANSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membranes
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1211.32
Compound (SMILES): COc1ccccc1/C(C)=C\c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-CLFYSBASSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: QRIUQJQGVYRORZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.38, ALogP 3.57, HBA 5, HBD 3, PSA 100.92, QED 0.67
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)CC(C)C
InChIKey: FZTBMWCWXXNRIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CCC(C)C(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: AYLKSELOGWVDPG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ANZXICRKKYOVMY-SZOBAZRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 586.72, ALogP -0.67, HBA 8, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C(C)C
InChIKey: ZBHMLBFDTQKTKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.38, ALogP 3.42, HBA 5, HBD 3, PSA 100.92, QED 0.68
Compound (SMILES): Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F
InChIKey: YUCYMQBDBXVNCE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to human pancreatic N-terminal His6-tagged glucokinase isoform 1 expressed in Escherichia coli BL21(DE3) by stopped-flow fluorometric method
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 349.42, ALogP 3, HBA 7, HBD 2, PSA 85.83, QED 0.71
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C1CC1
InChIKey: PUOLMVSSUQSKAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 322.37, ALogP 3.18, HBA 5, HBD 3, PSA 100.92, QED 0.69
Compound (SMILES): CN1CCc2c(sc(N)c2C(=O)O)C1
InChIKey: VQZLJWGKOTZDDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 212.27, ALogP 1.02, HBA 4, HBD 2, PSA 66.56, QED 0.73
Compound (SMILES): CCCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: OJEFVGFDNJBOHB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 338.41, ALogP 3.96, HBA 5, HBD 3, PSA 100.92, QED 0.63
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)CC(C)C
InChIKey: GSEWOBPWXZKJLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): CCC(C)C(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: GGNUJBNONVTLHE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 338.41, ALogP 3.81, HBA 5, HBD 3, PSA 100.92, QED 0.66
Compound (SMILES): CCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: YGUDCFAGRCRLHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 326.4, ALogP 3.52, HBA 6, HBD 2, PSA 100.19, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(C1CCNC1)=CC2)c1c(Cl)nc2sccn12
InChIKey: LDEQLBJRYFYFBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C receptor
Measurement: IC50 = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 420.95, ALogP 3.4, HBA 6, HBD 2, PSA 75.5, QED 0.68
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C(C)C
InChIKey: AALMZTNNZVHOAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DHFA level
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.4, ALogP 3.38, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)C1CC1
InChIKey: ABOUXXMKTJTICI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 324.38, ALogP 3.13, HBA 6, HBD 2, PSA 100.19, QED 0.75
Compound (SMILES): Cc1ccnc2c1ccc1c(C)ccnc12
InChIKey: JIVLDFFWTQYGSR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): C[C@H]1CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: MMFSFQDCALVVNK-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-OAINAWNSSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-RWDYHCJXSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)O[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-HHDYSPPTSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(C)(=O)=O)CC2)ccc2[nH]ccc12
InChIKey: XTCHBPCWJUSYFA-HWKANZROSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.62, ALogP 3.9, HBA 6, HBD 3, PSA 113.91, QED 0.45
Compound (SMILES): Oc1ccccc1/C=N/CCCC/N=C/c1ccccc1O
InChIKey: CCJAYIGMMRQRAO-IWGRKNQJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 3.42, HBA 4, HBD 2, PSA 65.18, QED 0.61
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCNCC2)ccc2[nH]ccc12
InChIKey: MODWLWDUUDGOEB-NSCUHMNNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.48, ALogP 3.41, HBA 5, HBD 3, PSA 79.77, QED 0.64
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCNCC2)ccc2[nH]ccc12
InChIKey: BUCGAQTZOOCIRW-DUXPYHPUSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.5, ALogP 3.8, HBA 5, HBD 3, PSA 79.77, QED 0.6
Compound (SMILES): Oc1ccccc1/C=N/CC/N=C/c1ccccc1O
InChIKey: VEUMANXWQDHAJV-JYFOCSDGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 268.32, ALogP 2.64, HBA 4, HBD 2, PSA 65.18, QED 0.65
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)CO[C@@H]1C.[I-]
InChIKey: SENFHXUCIWUEOP-YMQJAAJZSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.88, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): CC1(C)COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: YYKQDBAAANMOGS-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): CC1(C)CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: IAMLKTAMOFMTDP-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)COC1(C)C.[I-]
InChIKey: QEMZFYRAGKOYMF-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N)CC2)ccc2[nH]ccc12
InChIKey: SZJIXBKHTOPEKG-DUXPYHPUSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](C[N+](C)(C)C)COC1(C)C.[I-]
InChIKey: QEMZFYRAGKOYMF-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: ARKMSPVEHZPKKM-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): C[C@@H]1OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: ARKMSPVEHZPKKM-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 202.32, ALogP 1.28, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): CC1(C)OC[C@@H](C[N+](C)(C)C)OC1(C)C.[I-]
InChIKey: HHQWGXVMIJSVBU-HNCPQSOCSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 216.34, ALogP 1.67, HBA 2, HBD 0, PSA 18.46, QED 0.65
Compound (SMILES): Oc1ccccc1/C=N/CCC/N=C/c1ccccc1O
InChIKey: KLDZYURQCUYZBL-KLCVKJMQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 3.03, HBA 4, HBD 2, PSA 65.18, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): C[C@@H]1CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: MMFSFQDCALVVNK-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: HPTQHXKWSUVNNR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 178.23, ALogP 1.87, HBA 2, HBD 1, PSA 45.75, QED 0.66
Compound (SMILES): Nc1ccc2cn[nH]c2c1
InChIKey: KEJFADGISRFLFO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KDTKBOMJHUSXPY-OTYZVKEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 460.57, ALogP 3.06, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: DTUJQGYUMHBIEC-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 514.54, ALogP 3.77, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Br)cc1.O=C(O)C(=O)O
InChIKey: QUHIZQDFMSQVAL-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 525.44, ALogP 3.52, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(I)cc1.O=C(O)C(=O)O
InChIKey: OZVXEQBRWQTEAI-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KQHULCCZMBRQPP-SWXPLBCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.66, ALogP 4.05, HBA 5, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: DAAAXDDYDRQHMJ-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 515.44, ALogP 4.06, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: XSVNUWHYTFZHKK-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 480.99, ALogP 3.41, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): CN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1
InChIKey: ICAQZJCLBRKWBG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.28, ALogP 2.73, HBA 6, HBD 2, PSA 70.31, QED 0.87
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YKACTKXMYNIMHP-UYTYNIKBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of glycogen phosphorylase in Wistar rat hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 345.35, ALogP 0.13, HBA 7, HBD 4, PSA 111.74, QED 0.62
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3Cl)nc(N)n2)CC1
InChIKey: FWRAMRVPMYVJMR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.84, ALogP 2.08, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): Cc1ccccc1CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: QJNCEPWQQYZJCX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.42, ALogP 1.73, HBA 6, HBD 2, PSA 70.31, QED 0.9
Compound (SMILES): CN1CCN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CC1
InChIKey: ZPAHWVAWJGJPSL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.38, ALogP 1.56, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1-c1ccccc1
InChIKey: VKWCOHVAHQOJGU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1
InChIKey: SYUPLLHVMCLXEM-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.1, ALogP 2.85, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1
InChIKey: LAZPBGZRMVRFKY-HNCPQSOCSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of recombinant TNAP
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(O)c2)c1)C(=O)O
InChIKey: ZNFSSBKROKSXNN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from cloned rat GluK3A receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 326.18, ALogP 3.32, HBA 3, HBD 3, PSA 83.55, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: RASKYMQICXHQMH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1/NR2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 432.33, ALogP 2.97, HBA 5, HBD 3, PSA 96.53, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBYWUFHJUDTSOC-SOVPELCUSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Competitive inhibition of bovine pancreatic RNase A ribonucleolytic activity of by Dixon plot analysis
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 281.23, ALogP -1.89, HBA 9, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): NCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake at human NET expressed in HEK cells
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake at human NET expressed in HEK cells
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-BEJSXWRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake at human NET expressed in HEK cells
Measurement: IC50 = 2097 nM (pChEMBL 5.679999828338623)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-HHMOXRITSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake at human NET expressed in HEK cells
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: PFENFDGYVLAFBR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 20969.6 nM (pChEMBL 4.679999828338623)
Descriptors: MW 316.43, ALogP 3.07, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CC1=CC(C)(C)c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: MJVMQLBPBQQMEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.92, ALogP 4.54, HBA 5, HBD 1, PSA 63.47, QED 0.71
Compound (SMILES): COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-VQHVLOKHSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: VYSGSWCDOXJVNF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 340.43, ALogP 3.91, HBA 6, HBD 2, PSA 100.19, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-RBYRPSCESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membranes
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 1211.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATLZVWRXMUZKNV-KMWMRXANSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-RBYRPSCESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membranes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 1211.32
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CYKFSGXEZOAASR-KMWMRXANSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membranes
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1211.32
Compound (SMILES): COc1ccccc1/C(C)=C\c1coc2nc(N)nc(N)c12
InChIKey: JXICVPBZQSPDOK-CLFYSBASSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 296.33, ALogP 2.96, HBA 6, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): CCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: QRIUQJQGVYRORZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.38, ALogP 3.57, HBA 5, HBD 3, PSA 100.92, QED 0.67
Compound (SMILES): COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)CC(C)C
InChIKey: FZTBMWCWXXNRIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CCC(C)C(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
InChIKey: AYLKSELOGWVDPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 340.43, ALogP 3.77, HBA 6, HBD 2, PSA 100.19, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ANZXICRKKYOVMY-SZOBAZRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 586.72, ALogP -0.67, HBA 8, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C(C)C
InChIKey: ZBHMLBFDTQKTKI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 324.38, ALogP 3.42, HBA 5, HBD 3, PSA 100.92, QED 0.68
Compound (SMILES): COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C1CC1
InChIKey: PUOLMVSSUQSKAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 322.37, ALogP 3.18, HBA 5, HBD 3, PSA 100.92, QED 0.69
Compound (SMILES): CN1CCc2c(sc(N)c2C(=O)O)C1
InChIKey: VQZLJWGKOTZDDG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 212.27, ALogP 1.02, HBA 4, HBD 2, PSA 66.56, QED 0.73
Compound (SMILES): CCCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
InChIKey: OJEFVGFDNJBOHB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 338.41, ALogP 3.96, HBA 5, HBD 3, PSA 100.92, QED 0.63