lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3ncsc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: NSHYVINYILHRSE-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 654.76, ALogP 5.24, HBA 10, HBD 1, PSA 141.56, QED 0.19
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccoc2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: YQHWRZZKVJNNRF-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 587.65, ALogP 4.22, HBA 9, HBD 1, PSA 141.81, QED 0.29
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc3ccccc3s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WWHNQKFQSNLMJV-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 653.78, ALogP 5.84, HBA 9, HBD 1, PSA 128.67, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(C#N)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CVVHOHJSDOXQHD-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 622.7, ALogP 4.5, HBA 9, HBD 1, PSA 152.46, QED 0.27
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LPFCTHKQDJQMKZ-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 642.68, ALogP 4.54, HBA 10, HBD 1, PSA 171.81, QED 0.15
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(N)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LMQCATAQOPHFKU-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.7, ALogP 4.21, HBA 9, HBD 2, PSA 154.69, QED 0.21
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccnc(C)n2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: ZUAARVAWKRMMKW-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 613.69, ALogP 3.73, HBA 10, HBD 1, PSA 154.45, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccncn2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: PFMLCVXNUAYRKJ-BJKOFHAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.66, ALogP 3.42, HBA 10, HBD 1, PSA 154.45, QED 0.23
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(F)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CQAQXBDVMQFNRY-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 615.68, ALogP 4.77, HBA 8, HBD 1, PSA 128.67, QED 0.27
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(Br)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: LWGMZHQYPYIDNE-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 15690 nM (pChEMBL 4.800000190734863)
Descriptors: MW 676.58, ALogP 5.39, HBA 8, HBD 1, PSA 128.67, QED 0.24
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: AOMAGJKZRYWVSR-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 666.58, ALogP 5.93, HBA 8, HBD 1, PSA 128.67, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WRDLOSBDTWAIDW-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 666.58, ALogP 5.93, HBA 8, HBD 1, PSA 128.67, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CJWQEWHQGBRSST-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 657.74, ALogP 4.64, HBA 10, HBD 1, PSA 147.13, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1Cl
InChIKey: CPKXFLMGGNEACL-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 662.16, ALogP 5.29, HBA 9, HBD 1, PSA 137.9, QED 0.23
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(F)cc(F)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: KBBJHTXSCSXDMI-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 633.67, ALogP 4.91, HBA 8, HBD 1, PSA 128.67, QED 0.26
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: DMOKFCLZFJWEED-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 733.68, ALogP 6.67, HBA 8, HBD 1, PSA 128.67, QED 0.15
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: FYVSRKUXYNCOSD-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 744.58, ALogP 6.41, HBA 8, HBD 1, PSA 128.67, QED 0.2
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)c1
InChIKey: IHLNTALYMUYCDD-URLMMPGGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 713.76, ALogP 4.2, HBA 12, HBD 1, PSA 181.27, QED 0.18
Compound (SMILES): CC(CN1C(=O)S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C1=O)(CC(F)(F)F)CC(F)(F)F
InChIKey: KSFQOHIAWRETBP-XGICHPGQSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 mediated [3H]-2-DG uptake in human LNCAP cells after 30 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.36, ALogP 6.36, HBA 4, HBD 1, PSA 57.61, QED 0.38
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4CCC[C@]35C)[C@@H]1CCC2=O
InChIKey: RHKHISPXHVJNPF-BEEALFCHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human microsomes using [1beta-3H]androstenedione as substrate after 5 mins by Dixon plot analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 288.43, ALogP 4.12, HBA 2, HBD 0, PSA 29.6, QED 0.63
Compound (SMILES): C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ISJVDMWNISUFRJ-HKQXQEGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human microsomes using [1beta-3H]androstenedione as substrate after 5 mins by Dixon plot analysis
Measurement: Ki = 9501 nM (pChEMBL 5.019999980926514)
Descriptors: MW 272.43, ALogP 4.76, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cn1
InChIKey: KECSFHUCLJADFZ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.53, ALogP 3.63, HBA 8, HBD 2, PSA 101.8, QED 0.38
Compound (SMILES): CCC(=O)c1ccc(N(C)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: CKIITEBNXSZOPN-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.57, ALogP 4.26, HBA 7, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): CCC(=O)c1ccc(N(CC)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIKey: WXSOOMLDZMLHSK-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.6, ALogP 4.65, HBA 7, HBD 1, PSA 80.12, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc2c(c1)CCCN2C(=O)CSc1nnc(CNc2ccccc2)n1CC
InChIKey: QNRVSCWHXQMUFN-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.61, ALogP 4.16, HBA 8, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc2c(c1)CCN2C(=O)CSc1nnc(CNc2ccccc2)n1CC
InChIKey: CQERYMWLNOCZRQ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.58, ALogP 3.77, HBA 8, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): CCC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: GSJNKCRTOMCTCE-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.53, ALogP 4.94, HBA 8, HBD 1, PSA 85.84, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: WKPXBRXYHLEYBZ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 437.53, ALogP 4.52, HBA 9, HBD 1, PSA 95.07, QED 0.3
Compound (SMILES): CCC(=O)c1ccc2nc(CSc3nnc(CNc4ccccc4)n3CC)oc2c1
InChIKey: ZBNKHYTUZXSRAJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.53, ALogP 4.94, HBA 8, HBD 1, PSA 85.84, QED 0.3
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C(=O)C(C)C)ccc2o1
InChIKey: GXWZYUDVRIKHLF-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.55, ALogP 5.18, HBA 8, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): CCC(=O)c1ccc2oc(CS(=O)(=O)c3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: SKPCOGUGEMUBGO-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 453.52, ALogP 3.62, HBA 9, HBD 1, PSA 119.98, QED 0.38
Compound (SMILES): CCC(O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: QGZOQGPGDBNWJR-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.54, ALogP 4.79, HBA 8, HBD 2, PSA 89, QED 0.37
Compound (SMILES): CC/C(=N/O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: QOBVYIXLGUUPOY-PKAZHMFMSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 436.54, ALogP 4.93, HBA 9, HBD 2, PSA 101.36, QED 0.17
Compound (SMILES): CC/C(=N/OC)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: OQCPCJVTTMLEJK-VEILYXNESA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.57, ALogP 5.1, HBA 9, HBD 1, PSA 90.36, QED 0.2
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2ccccc2o1
InChIKey: LPRVHISKPCBEKC-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.46, ALogP 4.34, HBA 7, HBD 1, PSA 68.77, QED 0.49
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(OC)ccc2o1
InChIKey: RDCSKURCHJKAEP-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.49, ALogP 4.35, HBA 8, HBD 1, PSA 78, QED 0.44
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C)ccc2o1
InChIKey: UEPGUFCINZEGNJ-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.49, ALogP 4.65, HBA 7, HBD 1, PSA 68.77, QED 0.47
Compound (SMILES): CCc1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1
InChIKey: ITCGLKWRNNWZSE-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.52, ALogP 4.91, HBA 7, HBD 1, PSA 68.77, QED 0.43
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(F)ccc2o1
InChIKey: UNAAMPXHSVCMMN-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.45, ALogP 4.48, HBA 7, HBD 1, PSA 68.77, QED 0.47
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(Cl)ccc2o1
InChIKey: FDQHWYWHEXQBOH-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.91, ALogP 5, HBA 7, HBD 1, PSA 68.77, QED 0.44
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2ccc(Cl)cc2o1
InChIKey: SXXIIWDKNIMVOA-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.91, ALogP 5, HBA 7, HBD 1, PSA 68.77, QED 0.44
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C(F)(F)F)ccc2o1
InChIKey: FGPOSMGIWJYVKX-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 433.46, ALogP 5.36, HBA 7, HBD 1, PSA 68.77, QED 0.4
Compound (SMILES): CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(OC(F)(F)F)ccc2o1
InChIKey: VXTLJIRADXWIRX-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PCB7
Assay: Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.46, ALogP 5.24, HBA 8, HBD 1, PSA 78, QED 0.37
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(Cn3cnc4ccccc43)cc2)c1C
InChIKey: KXEGSRYENWAYGG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 458.54, ALogP 5.16, HBA 6, HBD 1, PSA 90.02, QED 0.38
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(C)nc4ccccc43)cc2)c1C
InChIKey: MCGCJFJGNKEDPW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.57, ALogP 5.47, HBA 6, HBD 1, PSA 90.02, QED 0.35
Compound (SMILES): CCc1nc2ccccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: QKHHIXDFXAGGQQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 486.6, ALogP 5.72, HBA 6, HBD 1, PSA 90.02, QED 0.32
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: NEOVVLWTAJNEGT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 500.62, ALogP 6.11, HBA 6, HBD 1, PSA 90.02, QED 0.28
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: YABUJJGOFUBCLX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 514.65, ALogP 6.5, HBA 6, HBD 1, PSA 90.02, QED 0.24
Compound (SMILES): CCCCc1nc2ccc(C)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: GYQLFYZRZOFFKO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 528.68, ALogP 6.81, HBA 6, HBD 1, PSA 90.02, QED 0.23
Compound (SMILES): CCCCc1nc2ccc(OC)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: YKXROLRWINCJGF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 544.68, ALogP 6.51, HBA 7, HBD 1, PSA 99.25, QED 0.22
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: QGSWJFKEWYYDIG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 549.1, ALogP 7.15, HBA 6, HBD 1, PSA 90.02, QED 0.21
Compound (SMILES): CCCCc1nc2ccc(Br)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: PDVOEHGCFMJVQS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 593.55, ALogP 7.26, HBA 6, HBD 1, PSA 90.02, QED 0.19
Compound (SMILES): CCCCc1nc2ccc(F)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: ZQVLYQIYBWIADD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.64, ALogP 6.64, HBA 6, HBD 1, PSA 90.02, QED 0.23
Compound (SMILES): CCCCc1nc2ccc(C(F)(F)F)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: BZQHFABDJBRUMK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 582.65, ALogP 7.52, HBA 6, HBD 1, PSA 90.02, QED 0.19
Compound (SMILES): CCCCc1nc2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: PSQMXFUCTHDZBE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 559.65, ALogP 6.41, HBA 8, HBD 1, PSA 133.16, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)CCS3(=O)=O)CC1
InChIKey: CYNURBUBXQDYMK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 408.56, ALogP 3.86, HBA 5, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)OCS3(=O)=O)CC1
InChIKey: XPZKXUOYDIWNOW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.54, ALogP 3.65, HBA 6, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)NNS3(=O)=O)CC1
InChIKey: DFHPAPBEFMIDKH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 410.54, ALogP 3.14, HBA 6, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)CCC3=O)CC1
InChIKey: HDWCHQSQXHCARG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 372.51, ALogP 4.65, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)OCC3=O)CC1
InChIKey: MSLGCJRBTZTIQC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 374.48, ALogP 4.1, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)CNC3=O)CC1
InChIKey: UFULLCXQSXNKKG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 373.5, ALogP 3.77, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)C(=O)CC3)CC1
InChIKey: OTILYYCTGBTYKO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 372.51, ALogP 4.65, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)C(=O)CO3)CC1
InChIKey: DZUKNPGXPKVUNH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.48, ALogP 4.1, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)C(=O)CCO3)CC1
InChIKey: GDMONFHFRSPUDZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 388.51, ALogP 4.49, HBA 5, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)C(=O)NC3)CC1
InChIKey: LFTBMVKQYIOACD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.5, ALogP 3.77, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cccc(Br)c12
InChIKey: OKWGZHUSGHQEKM-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 26167 nM (pChEMBL 4.579999923706055)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cc(Br)ccc12
InChIKey: DLMWCHNLJCOUQC-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 6075 nM (pChEMBL 5.21999979019165)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)NC(=O)/C1=C\c1c[nH]c2c(Br)cccc12
InChIKey: HKHSOMJOSUNVTP-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 6107 nM (pChEMBL 5.210000038146973)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C\c2c[nH]c3ccccc23)C1=O
InChIKey: INBAJENOTNXSTK-WDZFZDKYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 240.27, ALogP 1.51, HBA 2, HBD 3, PSA 71.98, QED 0.66
Compound (SMILES): CN1C(=N)N/C(=C\c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: ADEZIYQYXOGZGX-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O
InChIKey: GNSVRFWTXROQNX-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C\c2c[nH]c3cc(Br)ccc23)C1=O
InChIKey: AKOYYWJWILIASW-WCIBSUBMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C\c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: SSDMBNZIVGRMCO-YHYXMXQVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: GBAMAYLRKACPQW-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 2583 nM (pChEMBL 5.590000152587891)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: WNMPRXNFNSOTPV-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C
InChIKey: LKVQIMAPGZMTJI-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: VSPGPYWFKMQZFL-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: IQJBDRJDMXGXFH-OSNXYGPASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: MDTKNEDEHYXCRY-OSNXYGPASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C\c2c[nH]c3ccccc23)C(=O)N1C
InChIKey: JYSZFLKTAHSXMS-GHXNOFRVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 5817 nM (pChEMBL 5.239999771118164)
Descriptors: MW 254.29, ALogP 1.56, HBA 2, HBD 2, PSA 60.49, QED 0.76
Compound (SMILES): C/N=C1/N/C(=C\c2c[nH]c3cccc(Br)c23)C(=O)N1C
InChIKey: IPEDGFQBWJGPBU-WDZFZDKYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 5475 nM (pChEMBL 5.260000228881836)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1C
InChIKey: ZSWULTXENYERTM-XGICHPGQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C\c2c[nH]c3cc(Br)ccc23)C(=O)N1C
InChIKey: WIJJEZADZQGDSE-XGICHPGQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C\c2c[nH]c3c(Br)cccc23)C(=O)N1C
InChIKey: BRWAMNLZPYODKK-WDZFZDKYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1C
InChIKey: ORMRVPRSUUACQQ-ZLJHMRGVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1C
InChIKey: ZBFOHUZFNZHQKR-QYRFSWOLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1C
InChIKey: VYHAVOQJOITAEQ-QYRFSWOLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1C
InChIKey: QARBEZKONJGYPQ-ZLJHMRGVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.22, ALogP 2.66, HBA 2, HBD 1, PSA 51.7, QED 0.81
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: YMTLETVSDCPFQG-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 682.58, ALogP 5.64, HBA 9, HBD 2, PSA 148.9, QED 0.22
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(OC)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CBABDOYFTDRWNT-RRPNLBNLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 696.6, ALogP 5.94, HBA 9, HBD 1, PSA 137.9, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(Cl)c(NC(C)=O)c(Cl)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CSKDOWWZNUPFPY-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 723.63, ALogP 5.89, HBA 9, HBD 2, PSA 157.77, QED 0.19
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)OCC3)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: XVYQOOROULYEBB-XTEPFMGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 684.72, ALogP 4.47, HBA 11, HBD 1, PSA 181.04, QED 0.14
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cc(N)c3c(c2)CCO3)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: WVCPOAYYULCRGI-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 654.74, ALogP 4.14, HBA 10, HBD 2, PSA 163.92, QED 0.2
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3nc(C)sc3c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: DZWSEINJZXOIKL-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain by competitive fluorescence polarization assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 668.79, ALogP 5.55, HBA 10, HBD 1, PSA 141.56, QED 0.18
Compound (SMILES): Cc1ccccc1-c1ccccc1COc1ccc(CCC(=O)O)cc1
InChIKey: QJDQMJCZLVXQRF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1cccc(-c2ccccc2COc2ccc(CCC(=O)O)cc2)c1
InChIKey: VJRNDSQCSFWPFE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccccc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: PRAXVMOBNOHQJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccc(F)cc2)cc1
InChIKey: GAELQDGHBZTWFP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 350.39, ALogP 5.09, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccc(Cl)cc2)cc1
InChIKey: QEKZWOAOQYAUMM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 366.84, ALogP 5.6, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccc(Br)cc2)cc1
InChIKey: FRPBWFMWQXMMNG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 411.3, ALogP 5.71, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JXLQSMNWXDNYTL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 400.4, ALogP 5.97, HBA 2, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): COc1ccc(-c2ccccc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: WAVMKPDQAZWBEZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 362.43, ALogP 4.96, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): CCOc1ccc(-c2ccccc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: RYLBJLSFPNGAFO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.45, ALogP 5.35, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: XKJQHZDLVCEWMT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.39, ALogP 5.85, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CSc1ccc(-c2ccccc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: DMWGPMAFDFXIEP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.49, ALogP 5.67, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): O=C(O)CCc1ccc(OCc2cc(Cl)ccc2-c2ccccc2)cc1
InChIKey: WROWNDRSPMCZLY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.84, ALogP 5.6, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(Cl)cc2-c2ccccc2)cc1
InChIKey: SPCQOXBEJYQRJR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.84, ALogP 5.6, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc(Cl)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: QHTKDFCQNBUXFU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 380.87, ALogP 5.91, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): O=C(O)CCc1ccc(OCc2cc(F)ccc2-c2ccccc2)cc1
InChIKey: XACUVPAYSAXEIP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 350.39, ALogP 5.09, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61