lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIKey: SIPOTHFKLAFEAC-UKTHLTGXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.34, ALogP 3.64, HBA 4, HBD 1, PSA 70.93, QED 0.75
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Cl)c1O
InChIKey: GHHOYYXAWAZILT-IZZDOVSWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.76, ALogP 3.99, HBA 4, HBD 2, PSA 81.93, QED 0.71
Compound (SMILES): COc1cc(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2)cc(Br)c1O
InChIKey: BMQOWDFGLUHIPN-LICLKQGHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.3, ALogP 5.77, HBA 4, HBD 2, PSA 81.93, QED 0.39
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIKey: YXLDVRUODWXMQC-XMHGGMMESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 5.29, HBA 2, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): N#C/C(=C\c1ccc(-c2ncc[nH]2)cc1)c1nc2ccccc2[nH]1
InChIKey: VUTLSXDAKAAMHV-RVDMUPIBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.35, ALogP 4.02, HBA 3, HBD 2, PSA 81.15, QED 0.56
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIKey: IRCJYYYXCYDADO-MDWZMJQESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 3.65, HBA 5, HBD 1, PSA 80.16, QED 0.72
Compound (SMILES): N#C/C(=C\c1cc(-c2ccccc2)cnc1Cl)c1nc2ccccc2[nH]1
InChIKey: COBFBCVDBBURDL-MHWRWJLKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.82, ALogP 5.34, HBA 3, HBD 1, PSA 65.36, QED 0.4
Compound (SMILES): N#C/C(=C\c1c(Cl)ncnc1Cl)c1nc2ccccc2[nH]1
InChIKey: BPQUNVUENPAWNZ-VMPITWQZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.15, ALogP 3.72, HBA 4, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): Cc1c(/C=C(\C#N)c2nc3ccccc3[nH]2)sc2ccccc12
InChIKey: OFGMLLCTAZHKKB-JLHYYAGUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 5.15, HBA 3, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): N#C/C(=C\c1c[nH]c2cccc([N+](=O)[O-])c12)c1nc2ccccc2[nH]1
InChIKey: LWPJHQLTVAUVQD-DHZHZOJOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.32, ALogP 4.02, HBA 4, HBD 2, PSA 111.4, QED 0.34
Compound (SMILES): N#C/C(=C\c1c[nH]c2c1ccc1ccccc12)c1nc2ccccc2[nH]1
InChIKey: YNXHUQYPOPAXPF-RVDMUPIBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 5.26, HBA 2, HBD 2, PSA 68.26, QED 0.43
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2[nH]1
InChIKey: IAQAYKRJOOBBTO-ZRDIBKRKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain after 40 mins by HPLC assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 333.44, ALogP 5.42, HBA 4, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)sc1C
InChIKey: ZWJKMJNCLYQSLQ-XYOKQWHBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 4.31, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccco2)s1)c1nc2ccccc2[nH]1
InChIKey: OZBDURGJMSVBAT-ZRDIBKRKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 4.95, HBA 4, HBD 1, PSA 65.61, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)o1)c1nc2ccccc2[nH]1
InChIKey: RNPLGGNIBBDODM-ZRDIBKRKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 4.95, HBA 4, HBD 1, PSA 65.61, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)s1)c1cc2ccccc2[nH]1
InChIKey: OEXHRCWLLCTGHX-GXDHUFHOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 6.02, HBA 3, HBD 1, PSA 39.58, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)s1)c1nc2ccccc2s1
InChIKey: YHJBHPNSDAIUEG-ZRDIBKRKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.49, ALogP 6.15, HBA 5, HBD 0, PSA 36.68, QED 0.42
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccs2)s1)c1ccc2ccccc2n1
InChIKey: JYPNUDRDQPAJCE-NTCAYCPXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor using MCA-KKVYPYPME[dnp]Kamide peptide substrate after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.46, ALogP 6.09, HBA 4, HBD 0, PSA 36.68, QED 0.42
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCC2)cc1CS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: YNXXJAOBHPYROR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 578.47, ALogP 5.68, HBA 6, HBD 2, PSA 119, QED 0.32
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: ZNSZIDSFZCBJQV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.03, ALogP 5.1, HBA 6, HBD 3, PSA 131.03, QED 0.27
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)NCc2ccc(Cl)cc2)c1
InChIKey: SRHRRGWXXWRBJT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by scintillation counting in presence of 50 % human plasma
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 496.95, ALogP 5.05, HBA 5, HBD 3, PSA 113.96, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@H](C)c2ccc(Cl)cc2)c1
InChIKey: FSNHKJDEBPJYLW-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by scintillation counting in presence of 50 % human plasma
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.97, ALogP 5.61, HBA 5, HBD 3, PSA 113.96, QED 0.33
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c1
InChIKey: FSNHKJDEBPJYLW-INIZCTEOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by scintillation counting in presence of 50 % human plasma
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.97, ALogP 5.61, HBA 5, HBD 3, PSA 113.96, QED 0.33
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@@H](C)c2ccccc2)c1
InChIKey: HASRYYYWDJQTTH-KRWDZBQOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from human DP receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 4.95, HBA 5, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)NCCc2ccc(F)cc2)c1
InChIKey: BEDBLCQCPAROLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by scintillation counting in presence of 50 % human plasma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.52, ALogP 4.57, HBA 5, HBD 3, PSA 113.96, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)NC(C)(C)Cc2ccc(F)cc2)c1
InChIKey: OHJRAAKERVBNIK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by scintillation counting in presence of 50 % human plasma
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.57, ALogP 5.35, HBA 5, HBD 3, PSA 113.96, QED 0.31
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: CYEHQNDZHVQYCV-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 348.53, ALogP 5.32, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): C[C@H]1CCCN1Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: CYEHQNDZHVQYCV-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 348.53, ALogP 5.32, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): c1ccc(CC(c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)N2CCCCC2)cc1
InChIKey: WOSHDTVAQQKWQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 438.66, ALogP 7.11, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): CN(C)C(Cc1ccccc1)c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: WXCNZOSBXSIHTF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.59, ALogP 6.18, HBA 2, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2ccc(C(Cc3ccccc3)N3CCCCC3)cc2)cc1
InChIKey: YCRYTSLKCPSJNF-KZQYXEPFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 438.66, ALogP 7.11, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): CCCCC(c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCCCC1
InChIKey: PPRCXCTUKWJNLM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@H]1C
InChIKey: ZGPMBWMVYGOTRT-LXFBAYGMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@H]1C
InChIKey: ZGPMBWMVYGOTRT-QDPGVEIFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: ZGPMBWMVYGOTRT-NEKDWFFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: ZGPMBWMVYGOTRT-FIPFOOKPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 404.64, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCCC[C@@H]1C
InChIKey: OEGMVAUTHDRDIB-PWUYWRBVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.67, ALogP 7.45, HBA 2, HBD 0, PSA 6.48, QED 0.44
Compound (SMILES): CCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCCC[C@@H]1C
InChIKey: OEGMVAUTHDRDIB-OUTSHDOLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.67, ALogP 7.45, HBA 2, HBD 0, PSA 6.48, QED 0.44
Compound (SMILES): COCCC[C@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: KBAMVQCVXIVXJD-NEKDWFFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 420.64, ALogP 6.29, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): COCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@@H]1C
InChIKey: KBAMVQCVXIVXJD-FIPFOOKPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 420.64, ALogP 6.29, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): C[C@H]1CCCN1[C@H](CCCOc1ccccc1)c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: PLKSVUKNEAADDN-VCTRWQRLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 482.71, ALogP 7.72, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): C[C@H]1CCCN1[C@@H](CCCOc1ccccc1)c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: PLKSVUKNEAADDN-CMVGPNDKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 482.71, ALogP 7.72, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): COc1ccc(OCCC[C@H](c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)N2CCC[C@@H]2C)cc1
InChIKey: DXSIMOWQSIWUHR-NDOVKIIASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 512.74, ALogP 7.73, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): COc1ccc(OCCC[C@@H](c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)N2CCC[C@@H]2C)cc1
InChIKey: DXSIMOWQSIWUHR-FOPBOCKXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 512.74, ALogP 7.73, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CCCCCc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: ALBOXFYBXJYSKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 321.51, ALogP 6.07, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): CCCCC(c1ccc(-c2ccc(C)cc2)cc1)N1CCCCC1
InChIKey: DJBSYJYFVKILBB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from rat histamine H3 receptor in rat cerebral cortex membranes
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 321.51, ALogP 6.38, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCC4(C=Cc5ccccc54)CC3)ccc21
InChIKey: DJJUGAGBNLLTTH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.55, ALogP 6.38, HBA 2, HBD 0, PSA 8.17, QED 0.39
Compound (SMILES): CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccc(Cl)cc5c4c3)CC2)c2ccccc21
InChIKey: ABFFVPNTRSSMPE-HHHXNRCGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.01, ALogP 6.09, HBA 2, HBD 2, PSA 48.13, QED 0.39
Compound (SMILES): CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4c(c3)c3ccccc3n4C(N)=O)CC2)c2ccccc21
InChIKey: WFKZKRWZCHJQIT-RUZDIDTESA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Displacement of [3H]N-(1'-((9-ethyl-9H-carbazol-3-yl)methyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl)acetamide from human MCHR2 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.59, ALogP 4.84, HBA 4, HBD 2, PSA 80.36, QED 0.45
Compound (SMILES): O=C(OCc1cc(=O)c(O)co1)c1ccc(O)cc1
InChIKey: JLYOMEVXVQXCCQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 262.22, ALogP 1.41, HBA 6, HBD 2, PSA 96.97, QED 0.81
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIKey: VECLGHRVJLUYFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Competitive inhibition of human CHK1 using ATP as substrate by DELFIA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.41, ALogP 1.68, HBA 9, HBD 3, PSA 124.85, QED 0.65
Compound (SMILES): C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N
InChIKey: SRBJWIBAMIKCMV-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 382.86, ALogP 3.62, HBA 7, HBD 1, PSA 86.96, QED 0.7
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N(C)/N=C/c2cnn3ccc(C#N)cc23)c1
InChIKey: FTMVTSQZJABEAO-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.43, ALogP 2.48, HBA 6, HBD 0, PSA 90.83, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: FUJAOAUJTQPIJO-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.4, ALogP 2.31, HBA 6, HBD 0, PSA 90.83, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MBVLJXMCKDDUSO-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.85, ALogP 2.82, HBA 6, HBD 0, PSA 90.83, QED 0.51
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JUYJIYYFWNFOJF-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.3, ALogP 2.93, HBA 6, HBD 0, PSA 90.83, QED 0.47
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: KXTPDLSAAFYKRV-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 384.38, ALogP 1.77, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JSRXAUKRJZGCBO-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.43, ALogP 2.33, HBA 8, HBD 0, PSA 133.97, QED 0.35
Compound (SMILES): CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: POAHBHREUYLXRM-SRZZPIQSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 426.46, ALogP 2.89, HBA 8, HBD 0, PSA 133.97, QED 0.34
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: XTQHNBUPIXFRJV-DJKKODMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.37, ALogP 1.91, HBA 8, HBD 0, PSA 133.97, QED 0.36
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: UEFZRFACZLNVSZ-DJKKODMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.82, ALogP 2.42, HBA 8, HBD 0, PSA 133.97, QED 0.35
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MHDUMDWFTNDKTK-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.4, ALogP 1.78, HBA 9, HBD 0, PSA 143.2, QED 0.34
Compound (SMILES): CN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: QWQCUQXWXVIUSL-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.45, ALogP 1.83, HBA 9, HBD 0, PSA 137.21, QED 0.33
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: CRSVRMFKDICNQP-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 362.35, ALogP 2.53, HBA 7, HBD 0, PSA 116.9, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CUFHYKVWHFYLLP-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.32, ALogP 2.22, HBA 7, HBD 0, PSA 116.9, QED 0.41
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1CN(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: LVYPYQZOGVQVDW-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 348.37, ALogP 2.89, HBA 7, HBD 0, PSA 99.83, QED 0.4
Compound (SMILES): CC1=C(C)C(=O)c2cc(C)ccc2C1=O
InChIKey: LWWOWQZGAGVVEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human MAO-B
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 200.24, ALogP 2.71, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3)cc2N1
InChIKey: IEJRHMSEVCJOEN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.3, ALogP 0.97, HBA 7, HBD 1, PSA 81.4, QED 0.84
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccccc3)cc2N1
InChIKey: PAZOXNQSXSODTC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 363.4, ALogP 2.71, HBA 7, HBD 1, PSA 81.4, QED 0.76
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccccc3F)cc2N1
InChIKey: PCGOQTMXPHYEIV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3cccc(F)c3)cc2N1
InChIKey: DFBSMSXIFGLYCG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4cnnc4SC3c3ccc(F)cc3)cc2N1
InChIKey: LTLHQZAJZVFPBB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 2.85, HBA 7, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): O=C1COc2ccc(C3=Nn4ccnc4SC3c3ccccc3)cc2N1
InChIKey: LPNILISJTWTRLC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 362.41, ALogP 3.31, HBA 6, HBD 1, PSA 68.51, QED 0.76
Compound (SMILES): O=C1COc2ccc(C3=Nc4ccccc4SC3c3ccccc3)cc2N1
InChIKey: PKBIAUYNZMVJCB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.45, ALogP 4.99, HBA 4, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccccc2)n1
InChIKey: UKYZOXZXSMDUBU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.18, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc3c(c2)NC(=O)CO3)n(-c2ccc(F)cc2)n1
InChIKey: SKPDQMSNDPLXPE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.32, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=C(O)CCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: ZVWIIJLMUDGTPU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 537.85, ALogP 5.18, HBA 3, HBD 2, PSA 65.98, QED 0.32
Compound (SMILES): O=C(O)CCCSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: IODIRGAXDLIGBF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 551.88, ALogP 5.57, HBA 3, HBD 2, PSA 65.98, QED 0.22
Compound (SMILES): Cn1c(SCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: IKMFLHAJWDFWJQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 537.85, ALogP 4.8, HBA 4, HBD 1, PSA 55.12, QED 0.35
Compound (SMILES): Cn1c(SCCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: LBSTUABAERLLQZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 551.88, ALogP 5.19, HBA 4, HBD 1, PSA 55.12, QED 0.32
Compound (SMILES): Cn1c(SCCCC(=O)O)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: WRTWYONUUYDQCF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 565.91, ALogP 5.58, HBA 4, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): O=C(O)CCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: TUMRSBIJSCPJOG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 519.81, ALogP 4.95, HBA 3, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCCC(=O)O
InChIKey: ILHPOUBFADFYIT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of human CK2 alpha' catalytic subunit expressed in Escherichia coli BL21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 562.88, ALogP 5.02, HBA 4, HBD 1, PSA 58.36, QED 0.41
Compound (SMILES): Cc1ccccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIKey: CMFFEQLOOLNLFE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.33, ALogP 4.2, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
InChIKey: KLPDOSFCNONAFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.32, ALogP 4.34, HBA 4, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(F)c2c(c1)NC(=O)CO2
InChIKey: WEKSEXQGHQCYBF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.31, ALogP 4.48, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(Cl)c2c(c1)NC(=O)CO2
InChIKey: WDYCDBMOJVBUFD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.77, ALogP 4.99, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(C)c2c(c1)NC(=O)CO2
InChIKey: FDFMYVGKENHMGM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.35, ALogP 4.64, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
InChIKey: SIUIQMQVKUUQQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of ABL2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.54, ALogP 5.23, HBA 5, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: CEGWYNRNQDQLNJ-YVMONPNESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 265.31, ALogP 1.87, HBA 4, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CC(C)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13
InChIKey: ACCWAOKNDZJAQS-WBWMCNGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebrum membranes
Measurement: Ki = 516.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 398.55, ALogP 4.88, HBA 3, HBD 1, PSA 36.36, QED 0.67
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IZDCSALITLBJNW-LQIWJUJESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebrum membranes
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 410.52, ALogP 4.52, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13
InChIKey: KGFUJNANWKDXND-VNZMSGEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebrum membranes
Measurement: Ki = 263.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.47, ALogP 3.85, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): Oc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: YLZBDJILWFIFDQ-WBWMCNGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebrum membranes
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 396.53, ALogP 4.63, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: RRSGRTDKSYKZRP-NPBSGPTKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.57, ALogP 5.42, HBA 3, HBD 1, PSA 36.36, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: PVRBNOJOCABNBR-LXLYTFERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 446.59, ALogP 5.47, HBA 3, HBD 1, PSA 36.36, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: YKWZMWSXXRXFPC-HNPKZYAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 410.56, ALogP 5.02, HBA 3, HBD 1, PSA 36.36, QED 0.64
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: YJJLLHJSPMLHJN-RFYMFKDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 424.59, ALogP 5.41, HBA 3, HBD 1, PSA 36.36, QED 0.6
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1.Cl
InChIKey: SRIIFFBJIKZICS-RSAXXLAASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 383.46, ALogP 0.65, HBA 7, HBD 2, PSA 115.42, QED 0.76
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(C)n2n1.Cl
InChIKey: PEABPLRDQOVVPY-RSAXXLAASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 397.48, ALogP 0.96, HBA 7, HBD 2, PSA 115.42, QED 0.75
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(C(F)(F)F)n2n1.Cl
InChIKey: ADFWQFJFNRSYOA-ZOWNYOTGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 451.45, ALogP 1.67, HBA 7, HBD 2, PSA 115.42, QED 0.69
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(O)n2n1.Cl
InChIKey: PVGFUYDYHGKZFX-ZOWNYOTGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 399.46, ALogP 0.36, HBA 8, HBD 3, PSA 135.65, QED 0.64
Compound (SMILES): Cc1c(C(=O)NCC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cnc2cc(C(C)(C)C)nn12.Cl
InChIKey: NZILINNYLMUKCX-NTISSMGPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 439.56, ALogP 1.95, HBA 7, HBD 2, PSA 115.42, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cnc2cc(-c3ccccc3)nn12.Cl
InChIKey: GLDDOAUDNLQSLK-FYZYNONXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.55, ALogP 2.32, HBA 7, HBD 2, PSA 115.42, QED 0.56
Compound (SMILES): Cc1nc2cc(C(C)(C)C)nn2c(C)c1C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N.Cl
InChIKey: KXWIMWYJNMEWPT-LMOVPXPDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.59, ALogP 2.26, HBA 7, HBD 2, PSA 115.42, QED 0.69
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(C)c1C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N.Cl
InChIKey: FUYLHAUNTIPMFN-BDQAORGHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.58, ALogP 2.63, HBA 7, HBD 2, PSA 115.42, QED 0.55
Compound (SMILES): Cc1cc2nc(C)c(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(C)n2n1.Cl
InChIKey: WRHGFRFXIHOFOX-NTISSMGPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 expressed in Sf9 cells using H-Gly-Pro-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.51, ALogP 1.27, HBA 7, HBD 2, PSA 115.42, QED 0.74
Compound (SMILES): Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1
InChIKey: LDXYBEHACFJIEL-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells immobilized on plate surface using specific antibody assessed as inhibition constant measured after 2 hrs incubation by DNA-linked Inhibitor Antibody Assay (DIANA)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.46, ALogP 0.65, HBA 7, HBD 2, PSA 115.42, QED 0.76
Compound (SMILES): Nc1nc2ccccc2nc1NC(=O)c1ccc(CN2CCCCC2)cc1
InChIKey: SXTDBNDGQWAIKW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at histamine H3 receptor expressed in HEK293 cells co-transfected with pCRE-Luc gene assessed as inhibition of forskolin/histamine-induced cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 189.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 361.45, ALogP 3.45, HBA 5, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Cl.Nc1nc2ccccc2nc1NC(=O)c1ccc(CN2CCCCC2)cc1
InChIKey: OFJDLSDRRRGLBI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at histamine H3 receptor expressed in HEK293 cells co-transfected with pCRE-Luc gene assessed as inhibition of forskolin/histamine-induced cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 170.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.45, ALogP 3.45, HBA 5, HBD 2, PSA 84.14, QED 0.74