lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCCC1)CC2
InChIKey: HPUYYBZNPYKRMU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 397.61, ALogP 5.09, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: AYIPPDCLGFAXBJ-KDURUIRLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.53, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCC[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: NHTGUVBHHDMIOT-KDURUIRLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 355.53, ALogP 3.77, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): C[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: KRYVEVPMULIYPV-CALCHBBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 327.47, ALogP 2.99, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3ncoc3c2)c1
InChIKey: XGDYFBGSSSIIDK-WDEPAJCISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 enzyme; Range 1-2 uM
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 588.8, ALogP 7.96, HBA 4, HBD 2, PSA 74.16, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3nsnc3c2)c1
InChIKey: RMVSZBRIILAXIH-WUXOVTSDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 enzyme; Range 1-2 uM
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 619.88, ALogP 8.07, HBA 5, HBD 2, PSA 73.91, QED 0.16
Compound (SMILES): COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)O
InChIKey: ACZWIDANLCXHBM-HRCADAONSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Binding affinity to NEP (unknown origin) assessed as inhibition constant
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 399.48, ALogP 2.06, HBA 5, HBD 3, PSA 122.16, QED 0.45
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Methanosarcina thermophila
UniProt: P40881
Assay: Inhibitory constant against Zn-Cam (Methanosarcina thermophila)
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor kappa 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NS(=O)(=O)Nc1ccc(Br)cc1
InChIKey: GNUOARQRACPGBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 251.1, ALogP 1.06, HBA 2, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CC1C2CC34CCC2(OC1(C)C)C1Oc2c(O)ccc5c2C13CCN(C)C4C5
InChIKey: NXPVKARTMAUCTN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 381.52, ALogP 3.64, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1ccc(NS(N)(=O)=O)cc1
InChIKey: ICWBFSCBEZAOCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by carbon dioxide hydration
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 202.24, ALogP 0.31, HBA 3, HBD 2, PSA 81.42, QED 0.74
Compound (SMILES): c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2
InChIKey: RUTYAHFAKWVMNH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.43, ALogP 2.38, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]cnc3c2)c1
InChIKey: ZURGVSINFPSAAI-WPCLDFDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 601.84, ALogP 7.94, HBA 3, HBD 3, PSA 76.81, QED 0.15
Compound (SMILES): C[C@](O)(C(=O)NO)[C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](O)c1ccccc1
InChIKey: XCMRAHNFEHFBSX-DZNDNOMISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 533.63, ALogP 2.42, HBA 6, HBD 6, PSA 147.99, QED 0.11
Compound (SMILES): C[C@](O)(C(=O)NO)[C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZLRCEJNKSZLBHZ-SFYKDHMMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki > 213 nM (pChEMBL 6.671999931335449)
Descriptors: MW 428.49, ALogP 1.69, HBA 5, HBD 5, PSA 135.96, QED 0.27
Compound (SMILES): NS(=O)(=O)Nc1ccccc1
InChIKey: DEVUYWTZRXOMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 172.21, ALogP 0.3, HBA 2, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): N#Cc1cnc2cc(OCCCN3CCOCC3)c(OCCCN3CCOCC3)cc2c1Nc1ccc(Cl)cc1Cl
InChIKey: UVMATPOKMSKNET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn-transformed rat fibroblast proliferation in anchorage independent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.55, ALogP 5.36, HBA 9, HBD 1, PSA 92.11, QED 0.28
Compound (SMILES): O=C1/C(=C\c2c[nH]cn2)CCc2ccccc21
InChIKey: SEHNFQNDEFTGRO-XFFZJAGNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 224.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cc[nH]n2)CCc2ccccc21
InChIKey: VYLLEPDOPRKCHB-PKNBQFBNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: BIDYRGOZWOVNRZ-BCQCSXDESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 484.59, ALogP 2.95, HBA 6, HBD 4, PSA 124.96, QED 0.22
Compound (SMILES): CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NNS(N)(=O)=O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIKey: TVYHKAMWADHYBX-WASRKXDBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase isolated from bovine lung microsome (bCA IV)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.38, ALogP -1.79, HBA 8, HBD 3, PSA 147.44, QED 0.5
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 225.1
Compound (SMILES): c1cncc(C2C3CCc4ccccc4C32)c1
InChIKey: QRKOWDMRFAGLGC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 221.3, ALogP 3.53, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): O=C1/C(=C/c2c[nH]cn2)CCc2ccccc21
InChIKey: SEHNFQNDEFTGRO-YRNVUSSQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 224.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cncs2)CCc2ccccc21
InChIKey: SKXWCPVLXHAWNA-YRNVUSSQSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 241.31, ALogP 3.36, HBA 3, HBD 0, PSA 29.96, QED 0.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCn1ccnc1N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: CETVCAHONSWCPC-YPCYPUGUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for selectivity against Coagulation factor X
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 618.59
Compound (SMILES): Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
InChIKey: BRVFNEZMTRVUGW-QFIPXVFZSA-N
Target: Thymidylate synthase (EC 2.1.1.45) (TS) (TSase) (SINGLE PROTEIN), Escherichia coli
UniProt: E2QDN0
Assay: Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.51, ALogP 3.27, HBA 6, HBD 4, PSA 152.69, QED 0.27
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(C(=O)NNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: SWRLPUGZUYBDEP-HZLHGAJGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase isolated from bovine lung microsome (bCA IV)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 367.38, ALogP -1.79, HBA 8, HBD 3, PSA 147.44, QED 0.5
Compound (SMILES): CC1(C)O[C@@H]2O[C@@H](C(=O)NS(N)(=O)=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: CMVQPMHZZYWANS-PLAGJLMLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase isolated from bovine lung microsome (bCA IV)
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 352.37, ALogP -1.3, HBA 8, HBD 2, PSA 135.41, QED 0.63
Compound (SMILES): CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O
InChIKey: UPMRZALMHVUCIN-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 265.22, ALogP 1.57, HBA 6, HBD 2, PSA 117.74, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(C(F)(F)F)nc3c2)c1
InChIKey: XWSMFYRZZIFQGL-WUXOVTSDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 enzyme
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 669.84, ALogP 8.96, HBA 3, HBD 3, PSA 76.81, QED 0.14
Compound (SMILES): CC[C@]12CCN(CC3CC3)[C@H](C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-OYYNGEPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested in vitro for binding affinity against mu opioid receptor
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: XZPQRIJZBKZROM-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 373.88, ALogP 3.18, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: XZPQRIJZBKZROM-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 373.88, ALogP 3.18, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CNC(=O)[C@H](CCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: IGWLPPHUCLZWTC-TWOQFEAHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.5, ALogP -0.15, HBA 6, HBD 6, PSA 153.78, QED 0.21
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: QBCMSAVCLXLVLP-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: PCPQHGBAGOWPLH-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.95, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: FUZBDAGWGHASHR-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.92, ALogP 3.56, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)NS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: KDTJHPXXHVKVNX-SKNMHBRKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase isolated from bovine lung microsome (bCA IV)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 382.39, ALogP -0.69, HBA 9, HBD 2, PSA 144.64, QED 0.65
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: YBRBKCXISVCUJG-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.32, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CCC[C@@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-MOPGFXCFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CCC[C@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-RBUKOAKNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-NVXWUHKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-DOTOQJQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2cccc3cnccc23)c1
InChIKey: MNTVJSYTLLQKAC-WTIAOWAESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 enzyme; Range 1-2 uM
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 598.84, ALogP 8.37, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-RDJZCZTQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-WBVHZDCISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: YBRBKCXISVCUJG-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (short) by [3H]-spiperone displacement.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.32, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)NCc1ccccn1
InChIKey: ACLGFPBLVWSDHZ-KZMCYEEOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to pepsin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 743.95, ALogP 3.93, HBA 8, HBD 6, PSA 205.5, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: WKXYWPGXIYWMSC-RDPSFJRHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.59, ALogP 2.83, HBA 5, HBD 3, PSA 112.57, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: XESSXNSMLGKGGE-RDPSFJRHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 513.59, ALogP 3.52, HBA 5, HBD 4, PSA 128.36, QED 0.29
Compound (SMILES): COc1cccc(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: RHPCNWBBSVNQEY-OFVILXPXSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.62, ALogP 2.84, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): NS(=O)(=O)c1nc2ccccc2s1
InChIKey: SDYMYAFSQACTQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 214.27, ALogP 0.94, HBA 4, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: WGCNZGGRBVHIMY-ZKZAAWJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 648.69, ALogP 0.34, HBA 9, HBD 6, PSA 234.37, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(Br)cc(Br)c1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: IBUIGAOZEYCWCZ-UGKGYDQZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 614.36, ALogP 4.43, HBA 5, HBD 3, PSA 112.57, QED 0.33
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
InChIKey: JGOAIQNSOGZNBX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1F
InChIKey: DTURSQNWTZDPMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 546.73, ALogP 2.04, HBA 8, HBD 3, PSA 114.19, QED 0.33
Compound (SMILES): Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1
InChIKey: UNJNCKMZXXZIBE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 42) level after 24 hrs by ELISA method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.99, ALogP 5.53, HBA 5, HBD 2, PSA 51.63, QED 0.5
Compound (SMILES): CN1CCC2(CC1)COC(c1ccccc1)(c1ccccc1)O2
InChIKey: YXSZRXSHHDVYKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 309.41, ALogP 3.4, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC(C)[C@H]1CC[C@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: AYIPPDCLGFAXBJ-WGSAOQKQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 355.53, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): CCC#CCO/N=C1\CN2CCC1C2
InChIKey: FTLMHKNWSZNHPE-VAWYXSNFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Effective concentration for MIPA (muscarinic-stimulated inositol phosphate accumulation) activity in SK-N-SH neuroblastoma cells expressing human muscarinic M3 receptor
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 192.26, ALogP 1.11, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: OYFATNWHESZHAW-KDURUIRLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.55, ALogP 4.02, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCC1)CC2
InChIKey: GWNDTWSMNIBSRN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 369.55, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H](C3CCCCC3)CC1)CC2
InChIKey: PKXNDSOXWCRAIK-SZPZYZBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 395.59, ALogP 4.55, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCC1)CC2
InChIKey: WYXUUABTWQUFBQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.58, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCC1)CC2
InChIKey: RGDIYOGVVZQMPX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 327.47, ALogP 3.14, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCC1)CC2
InChIKey: AHAGYUFSJZMVFM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 341.5, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCc2cccc3ncccc23)c1
InChIKey: VJQLADZPGDOWMD-GXUJUKEASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 584.81, ALogP 8.32, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant for [3H]R-1881 binding to human androgen receptor at 278 K
Measurement: Kd = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SHXBHHDCBHQKLF-ISYMSECWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to Cathepsin D
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 574.81, ALogP 5.12, HBA 6, HBD 4, PSA 129.65, QED 0.24
Compound (SMILES): CC#CCO/N=C1\CN2CCC1C2
InChIKey: YZYSRFCRVIIRAE-ZHACJKMWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Effective concentration for MIPA (muscarinic-stimulated inositol phosphate accumulation) activity in SK-N-SH neuroblastoma cells expressing human muscarinic M3 receptor
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 178.24, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.35
Compound (SMILES): COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.55, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: GNHBZJKRUQINTM-ZWALSDIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]- TIPPsi against Opioid receptor delta 1
Measurement: Ki = 0.535 nM (pChEMBL 9.270000457763672)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCC1)CC2
InChIKey: IAUDPLBTMXJMKC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 355.53, ALogP 3.92, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KUXOYSZHUFZKHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 231.17, ALogP 1.44, HBA 6, HBD 2, PSA 131.18, QED 0.34
Compound (SMILES): O=C1/C(=C/c2ccccn2)CCc2ccccc21
InChIKey: ZXFHIHFMBOWHPB-ACCUITESSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: APFIBTMKZJWVHH-LKUYZAFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity was evaluated in human mu opioid receptors transfected with CHO cells by [35S]GTP-gamma-S, assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 427.59, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCCC1)CC2
InChIKey: HPUYYBZNPYKRMU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.61, ALogP 5.09, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: AYIPPDCLGFAXBJ-KDURUIRLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 355.53, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCC[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: NHTGUVBHHDMIOT-KDURUIRLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki > 540 nM (pChEMBL 6.26800012588501)
Descriptors: MW 355.53, ALogP 3.77, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): C[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: KRYVEVPMULIYPV-CALCHBBNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 327.47, ALogP 2.99, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition constant against human carbonic anhydrase isozyme hCA IV
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NS(=O)(=O)Nc1ccc(Br)cc1
InChIKey: GNUOARQRACPGBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 251.1, ALogP 1.06, HBA 2, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): COc1ccc(NS(N)(=O)=O)cc1
InChIKey: ICWBFSCBEZAOCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by 4-nitrophenyl acetate hydrolysis
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 202.24, ALogP 0.31, HBA 3, HBD 2, PSA 81.42, QED 0.74
Compound (SMILES): c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2
InChIKey: RUTYAHFAKWVMNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 324.43, ALogP 2.38, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): NS(=O)(=O)Nc1ccccc1
InChIKey: DEVUYWTZRXOMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 172.21, ALogP 0.3, HBA 2, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): O=C1/C(=C\c2c[nH]cn2)CCc2ccccc21
InChIKey: SEHNFQNDEFTGRO-XFFZJAGNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 224.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.1
Compound (SMILES): O=C1/C(=C/c2c[nH]cn2)CCc2ccccc21
InChIKey: SEHNFQNDEFTGRO-YRNVUSSQSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 224.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
InChIKey: BRVFNEZMTRVUGW-QFIPXVFZSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins by spectrophotometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.51, ALogP 3.27, HBA 6, HBD 4, PSA 152.69, QED 0.27
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: XZPQRIJZBKZROM-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.88, ALogP 3.18, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: XZPQRIJZBKZROM-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.88, ALogP 3.18, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: QBCMSAVCLXLVLP-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: PCPQHGBAGOWPLH-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.95, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: FUZBDAGWGHASHR-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 415.92, ALogP 3.56, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: YBRBKCXISVCUJG-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.32, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CCC[C@@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-MOPGFXCFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CCC[C@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-RBUKOAKNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-NVXWUHKLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-DOTOQJQBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-RDJZCZTQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-WBVHZDCISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: YBRBKCXISVCUJG-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine D3 receptor by [3H]spiperone displacement.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.32, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)NCc1ccccn1
InChIKey: ACLGFPBLVWSDHZ-KZMCYEEOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to Cathepsin D
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 743.95, ALogP 3.93, HBA 8, HBD 6, PSA 205.5, QED 0.11
Compound (SMILES): NS(=O)(=O)c1nc2ccccc2s1
InChIKey: SDYMYAFSQACTQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA XIV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 214.27, ALogP 0.94, HBA 4, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
InChIKey: JGOAIQNSOGZNBX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in Sprague-Dawley rat brain membrane after 2 hr by scintillation counting
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1F
InChIKey: DTURSQNWTZDPMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 546.73, ALogP 2.04, HBA 8, HBD 3, PSA 114.19, QED 0.33