lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LHDSHLFQMHMVNH-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 476.06, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AWQUIYNPVXQIKV-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 459.61, ALogP 4.7, HBA 3, HBD 2, PSA 58.36, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DVJNJECXHHZMFU-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.65, ALogP 4.87, HBA 3, HBD 2, PSA 58.36, QED 0.48
Compound (SMILES): O=C1Cc2c([nH]c3c(/C=C/C(=O)c4ccccc4)cccc23)-c2cccnc2N1
InChIKey: KLKWSPDHDLEUBI-VAWYXSNFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 4.62, HBA 3, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccc2c3c([nH]c12)-c1cccnc1NC(=O)C3)Nc1ccccc1
InChIKey: XACYBDLLGKIZLC-VAWYXSNFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.38, HBA 3, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphavbeta3 integrin in human SK-MEL-24 cells assessed as increase of fibronectin-mediated cell adhesion after 30 mins by fluorescence assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphavbeta3 integrin in human SK-MEL-24 cells assessed as increase of fibronectin-mediated cell adhesion after 30 mins by fluorescence assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphavbeta3 integrin in human SK-MEL-24 cells assessed as increase of fibronectin-mediated cell adhesion after 30 mins by fluorescence assay
Measurement: EC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O
InChIKey: WACBUPFEGWUGPB-MIUGBVLSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF-alpha (unknown origin)
Measurement: Kd = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 446.41, ALogP 0.35, HBA 10, HBD 5, PSA 159.05, QED 0.37
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JLUQWCZYPJKNMK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 372.87, ALogP 4.05, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1c2ccccc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CPFAMVVFLCOFSK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 354.88, ALogP 3.91, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Fc1ccc2c(c1)CC(CCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: XASUAOWUPBWGMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.89, ALogP 4.41, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: APDUBUJHUYQKMX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 365.4, ALogP 3.69, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): Cc1ccc(N2CCN(CCCOc3ccc(F)cc3)CC2)nc1
InChIKey: VFOLOUVNAQBRDB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 329.42, ALogP 3.12, HBA 4, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(CCCSc3ccc(F)cc3)CC2)nc1
InChIKey: FLNJSRMYQSEHEU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 345.49, ALogP 3.83, HBA 4, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
InChIKey: KERODJLVCVZLOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.45, ALogP 3.67, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): Clc1ccc(N2CCN(CCCCCc3nc4ccccc4o3)CC2)cc1
InChIKey: RTLWHVNMZFCSDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 3108 nM (pChEMBL 5.510000228881836)
Descriptors: MW 383.92, ALogP 5.02, HBA 4, HBD 0, PSA 32.51, QED 0.54
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4o3)CC2)cc1
InChIKey: MPXAUEBSMOIQSB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.9, ALogP 4.63, HBA 4, HBD 0, PSA 32.51, QED 0.59
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4o3)CC2)cc1
InChIKey: ZLUCWPDQINEIOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 3962 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.87, ALogP 4.24, HBA 4, HBD 0, PSA 32.51, QED 0.69
Compound (SMILES): Clc1ccc(N2CCN(CCc3nc4ccccc4o3)CC2)cc1
InChIKey: YAYOCPNPBHLJQS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.84, ALogP 3.85, HBA 4, HBD 0, PSA 32.51, QED 0.72
Compound (SMILES): Clc1ccc(N2CCN(CCCc3cc4ccccc4o3)CC2)cc1
InChIKey: BPHVHUHFXREQBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.88, ALogP 4.84, HBA 3, HBD 0, PSA 19.62, QED 0.65
Compound (SMILES): Clc1ccc(N2C[C@H]3C[C@@H]2CN3CCCc2cc3ccccc3o2)cc1
InChIKey: DXBXHKYLHOPBKN-WOJBJXKFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 2397 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.89, ALogP 4.98, HBA 3, HBD 0, PSA 19.62, QED 0.63
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3cc4ccccc4o3)CC2)cc1
InChIKey: MKNOKGDTUIIQRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 2507 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.91, ALogP 5.23, HBA 3, HBD 0, PSA 19.62, QED 0.61
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2c(C)cccc21
InChIKey: PUNLLTFBKSEJRJ-MLZXBFFUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXR-alpha-ligand binding domain homodimers by fluorescence quenching method
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2cc(C)ccc21
InChIKey: KHXSEEGTXMJURJ-JUPRZYRNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXR-alpha-ligand binding domain homodimers by fluorescence quenching method
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccc(C)cc21
InChIKey: TZMKYYXLMOFFMM-NDMWHMLYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXR-alpha-ligand binding domain homodimers by fluorescence quenching method
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2cccc(C)c21
InChIKey: BNDWDYJEHFQYFR-GYMMWQCESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXR-alpha-ligand binding domain homodimers by fluorescence quenching method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: HOTDSHUZUQSKJD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (amino acid residues 158 to 569) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.28, ALogP 4.45, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: KKCBTRGIGVWQFK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (amino acid residues 158 to 569) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.27, ALogP 4.59, HBA 5, HBD 1, PSA 55.11, QED 0.66
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: JEEOGRYTTNEULC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (amino acid residues 158 to 569) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.23, ALogP 4.49, HBA 5, HBD 1, PSA 55.11, QED 0.65
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC[C@H]3NC[C@@H](O)[C@H](O)[C@H]3O)cccc12
InChIKey: BIZLZAFYXUTUMV-WCZJQEMASA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P27034
Assay: Inhibition of Agrobacterium sp. beta glucosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate measured for 3 mins
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 395.48, ALogP -0.76, HBA 7, HBD 5, PSA 122.13, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: IHUSAUOGQDOBGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 416.57, ALogP 2.71, HBA 6, HBD 1, PSA 65.54, QED 0.67
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: PPDKTZHRAFOGEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 430.6, ALogP 3.1, HBA 6, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H](Cc6ccccc6)NC(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YGHMONWOVYVKOV-VBTQCZFOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 746.04, ALogP 9.58, HBA 7, HBD 1, PSA 108, QED 0.22
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)Cc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YSJHTFGZBULHSD-ZTQKKLPLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 645.93, ALogP 8.01, HBA 6, HBD 1, PSA 95.69, QED 0.32
Compound (SMILES): CNCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: GRFISUHGNXTIQQ-AWTOMRQRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 555.8, ALogP 6.27, HBA 6, HBD 1, PSA 81.7, QED 0.41
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H](N)Cc6c[nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OSJQXWILHFFBDU-NPVIHDMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 684.96, ALogP 8.49, HBA 6, HBD 2, PSA 111.48, QED 0.3
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: TWMXGZWEISILIC-LXYXONKRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 584.84, ALogP 5.73, HBA 7, HBD 2, PSA 121.71, QED 0.4
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CCCCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OGTXRRMPMYDBMT-WDIPUWLYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 612.9, ALogP 6.51, HBA 7, HBD 2, PSA 121.71, QED 0.25
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
InChIKey: KWIXKAAGOYKAOV-YSIOMAOMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 613.84, ALogP 6.24, HBA 7, HBD 2, PSA 132.99, QED 0.34
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CCC(=O)OCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FHLUPNCWSRMRAC-FHNBYQFJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 703.96, ALogP 7.9, HBA 8, HBD 1, PSA 121.99, QED 0.21
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
InChIKey: NDJKXSGBEBFEPL-RSEOUFHTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 599.81, ALogP 5.85, HBA 7, HBD 2, PSA 132.99, QED 0.38
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CC(=O)OCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UUUWWGUYRAWBRB-HPPZXAQFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 689.93, ALogP 7.51, HBA 8, HBD 1, PSA 121.99, QED 0.23
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCCBr)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: BQAKSUMTOOZHQG-XWEVEMRCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 577.64, ALogP 7.27, HBA 4, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC/C=C/CBr)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: QXKIVQKIDVKKTD-GTBRJVQMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 603.68, ALogP 7.82, HBA 4, HBD 1, PSA 63.6, QED 0.2
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCCCCCCBr)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: IXPQOVLMLPXTNL-KNPCULJYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 633.75, ALogP 8.83, HBA 4, HBD 1, PSA 63.6, QED 0.17
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: AICJYSXUHPYYBI-IREBYWSLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 526.81, ALogP 5.79, HBA 4, HBD 3, PSA 92.42, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NCCCNC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: TXOXODKTTKQDPA-PZPBRRGHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 626.92, ALogP 7.36, HBA 5, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCCN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: PVWSDFWXQOAOCN-JYVVQSDUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 540.83, ALogP 6.18, HBA 4, HBD 3, PSA 92.42, QED 0.36
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCCCN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: RXVHRXIOSJNPAK-JOKULHESSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 554.86, ALogP 6.57, HBA 4, HBD 3, PSA 92.42, QED 0.32
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O/C(=N\C6CCCCC6)NC6CCCCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: XGTJWNVNQGTBDI-MQXHQLTJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 677.03, ALogP 9.48, HBA 5, HBD 2, PSA 87.99, QED 0.18
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)On6nnc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: XEVYSBZDMALPKK-DIULBLBCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 587.81, ALogP 6.73, HBA 7, HBD 1, PSA 94.31, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)CSC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GOMDIOPXFUESDK-NWHYMTRRSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Activation of AgrC in early exponential phase Staphylococcus aureus SA502A assessed as beta-lactamase activity incubated for 55 mins by spectrophotometric method
Measurement: ED50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 879.01, ALogP -5.08, HBA 14, HBD 12, PSA 359.44, QED 0.07
Compound (SMILES): Nc1nc2ccc(C(F)(F)F)cc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: KAHGRTFKEJELQL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.74, ALogP 5.04, HBA 4, HBD 2, PSA 64.07, QED 0.58
Compound (SMILES): Nc1nc2cccnc2n1CC(O)c1cccc(Cl)c1Cl
InChIKey: IKURNPPRPBOJIH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.18, ALogP 3.05, HBA 5, HBD 2, PSA 76.96, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(N)n(CC(O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1
InChIKey: ZQMUEFCLRDQIPA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.88, ALogP 3.17, HBA 7, HBD 2, PSA 83.44, QED 0.63
Compound (SMILES): Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: QAKLYMPRDNHSCY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.83, ALogP 3.59, HBA 7, HBD 2, PSA 95.42, QED 0.63
Compound (SMILES): CC(Oc1ccc2nc(N)n(CC(O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F
InChIKey: POQVSNVXDFTBIQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.79, ALogP 4.75, HBA 6, HBD 2, PSA 86.19, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BGCOQXGBVMYZEV-PHVDLQBRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 906.99, ALogP -5.96, HBA 14, HBD 9, PSA 357.04, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: KCUQNQKAHVPTTC-LYJLDIIBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 996.09, ALogP -4.74, HBA 14, HBD 11, PSA 381.62, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: NGBYUWAMYNPWIY-YUIARNSFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 896.95, ALogP -7.47, HBA 15, HBD 11, PSA 386.06, QED 0.05
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(N)=O
InChIKey: IQTHZPCJSGZJFZ-ONMVAEFKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 894.94, ALogP -7.63, HBA 15, HBD 10, PSA 377.27, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: YJLIXDTVRPQDMS-ANMOMOJYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 892.96, ALogP -6.35, HBA 14, HBD 9, PSA 357.04, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FFXSWOBMPGDZHE-LYNVWAQWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 976.1, ALogP -5.69, HBA 14, HBD 11, PSA 398.71, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FWJXEZTZENMNGC-NOGXCREESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki = 12070 nM (pChEMBL 4.920000076293945)
Descriptors: MW 921.02, ALogP -5.57, HBA 14, HBD 9, PSA 357.04, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QIHRHVFACRDSQA-YUIARNSFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 896.95, ALogP -7.47, HBA 15, HBD 11, PSA 386.06, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: RHLYMXLJVJZFIB-IKBCPTKASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using substrate-3 as substrate by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 938.01, ALogP -7.2, HBA 15, HBD 11, PSA 408.92, QED 0.04
Compound (SMILES): COc1cccc(-c2cc(C(=O)N(C)c3cccc(OC)c3)cs2)c1
InChIKey: WTWIDZNPWLNUBG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using tritiated estrone as substrate assessed as formation of estradiol by HPLC analysis
Measurement: IC50 = 1641 nM (pChEMBL 5.789999961853027)
Descriptors: MW 353.44, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1csc(-c2cccc(O)c2)c1
InChIKey: HWCMHTPMOIPZTN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using tritiated estrone as substrate assessed as formation of estradiol by HPLC analysis
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 339.42, ALogP 4.1, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): COc1cccc(-c2csc(C(=O)N(C)c3cccc(OC)c3)c2)c1
InChIKey: HAYUAPLAHDTHBX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using tritiated estrone as substrate assessed as formation of estradiol by HPLC analysis
Measurement: IC50 = 3071 nM (pChEMBL 5.510000228881836)
Descriptors: MW 353.44, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1cc(-c2cccc(O)c2)cs1
InChIKey: MELBIPIFASLZJG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using tritiated estrone as substrate assessed as formation of estradiol by HPLC analysis
Measurement: IC50 = 3096 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.42, ALogP 4.1, HBA 4, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): COc1cccc(N(C)C(=O)c2cnc(-c3cccc(C)c3)s2)c1
InChIKey: GAPXWANXZGVGIY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 4821 nM (pChEMBL 5.320000171661377)
Descriptors: MW 338.43, ALogP 4.4, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): COc1cccc(N(C)C(=O)c2ncc(-c3cccc(C)c3)s2)c1
InChIKey: HEOFCTDOHLBFLO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 after 20 mins by cell-free assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 338.43, ALogP 4.4, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(Cc3cccc(O)c3)C3CC3)s2)c1F
InChIKey: GGRMNYHENOAJKH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using tritiated estrone as substrate assessed as formation of estradiol by HPLC analysis
Measurement: IC50 = 85343 nM (pChEMBL 4.070000171661377)
Descriptors: MW 397.47, ALogP 5.07, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CN(C(=O)c1cc(-c2cccc(O)c2)sc1-c1cccc(O)c1)c1cccc(O)c1
InChIKey: PPQNPKZWJCTPDA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using tritiated estrone as substrate assessed as formation of estradiol by HPLC analysis
Measurement: IC50 = 2485 nM (pChEMBL 5.610000133514404)
Descriptors: MW 417.49, ALogP 5.48, HBA 5, HBD 3, PSA 81, QED 0.41
Compound (SMILES): COc1cccc(-c2cc(C)c(C(=O)N(C)Cc3cccc(O)c3)s2)c1F
InChIKey: JVVLBENNFHXWCI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using tritiated estrone as substrate assessed as formation of estradiol by HPLC analysis
Measurement: IC50 = 22298 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.46, ALogP 4.85, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CN(C(=S)c1ccc(-c2cccc(O)c2)s1)c1cccc(O)c1
InChIKey: WYARGLNTTFAGGW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using tritiated estrone as substrate assessed as formation of estradiol by HPLC analysis
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 341.46, ALogP 4.64, HBA 4, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): CC(C)(C(=O)c1ccc(-c2cccc(O)c2)s1)c1cccc(O)c1
InChIKey: RKQUGWKRIXMEEW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using tritiated estrone as substrate assessed as formation of estradiol by HPLC analysis
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 338.43, ALogP 4.99, HBA 4, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CCC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: UJOCWYJFYFOBLR-CRYYDKFDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 43660 nM (pChEMBL 4.360000133514404)
Descriptors: MW 478.63, ALogP 7.05, HBA 5, HBD 0, PSA 53.99, QED 0.24
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\COC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: NIKCPSATYGTTMA-RPCRKUJJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.6, ALogP 5.9, HBA 6, HBD 0, PSA 63.22, QED 0.28
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CNC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: DDAUUFHOQWDQAE-RPCRKUJJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 479.62, ALogP 5.47, HBA 6, HBD 1, PSA 66.02, QED 0.32
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: SYSVLGHQDUURRS-BFNWXZRRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 38210 nM (pChEMBL 4.420000076293945)
Descriptors: MW 493.64, ALogP 5.81, HBA 6, HBD 0, PSA 57.23, QED 0.27
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: NWYPJHLABDEGAV-VDTYKYKFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.74, ALogP 7.38, HBA 6, HBD 0, PSA 57.23, QED 0.15
Compound (SMILES): CCOC(OCC)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(OCC)OCC)cc2)cc1
InChIKey: AOWXEKJUCRUODJ-IWGRKNQJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 31450 nM (pChEMBL 4.5)
Descriptors: MW 438.56, ALogP 6.13, HBA 5, HBD 0, PSA 53.99, QED 0.26
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: IGIVWVRRRYBFGO-FQHZWJPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 14660 nM (pChEMBL 4.829999923706055)
Descriptors: MW 464.6, ALogP 6.66, HBA 5, HBD 0, PSA 53.99, QED 0.26
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIKey: LNSBOWGBLGUITB-QGOAFFKASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 322.4, ALogP 4.58, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIKey: WXMIPXTYWLFKOL-XDJHFCHBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.43, ALogP 4.97, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): CCOC(OCC)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1
InChIKey: NDEHDMRZWMNMPY-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.47, ALogP 4.79, HBA 4, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): CN(C)c1ccc(/C=C2/CCC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: RMXPZACONAODOR-MGYAYREDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.5, ALogP 4.86, HBA 7, HBD 0, PSA 109.83, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=C2/COC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: MBVQFYXELMNIPW-BUOZRGFLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 19740 nM (pChEMBL 4.710000038146973)
Descriptors: MW 452.47, ALogP 3.7, HBA 8, HBD 0, PSA 119.06, QED 0.37
Compound (SMILES): CN(C)c1ccc(/C=C2/CNC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: VAIHSXCXCCBTNV-BUOZRGFLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 22650 nM (pChEMBL 4.639999866485596)
Descriptors: MW 451.48, ALogP 3.27, HBA 8, HBD 1, PSA 121.86, QED 0.4
Compound (SMILES): CN1C/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C(=O)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1
InChIKey: YLFXZYOUOHNWMF-OMYAATJGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.51, ALogP 3.62, HBA 8, HBD 0, PSA 113.07, QED 0.36
Compound (SMILES): CN(C)c1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: RFESRTOEUQLFML-WJVNUPORSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.61, ALogP 5.19, HBA 8, HBD 0, PSA 113.07, QED 0.22
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: HZCDCDUVTDZUPK-MKICQXMISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.43, ALogP 3.93, HBA 7, HBD 0, PSA 109.83, QED 0.37
Compound (SMILES): CN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: GYFZOMCNOOGJCR-JYFOCSDGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.47, ALogP 4.46, HBA 7, HBD 0, PSA 109.83, QED 0.37
Compound (SMILES): CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: QMNVHPSDQQWYCL-GXDHUFHOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 3.48, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=C2\CCc3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: RYPZHRBSAAITNL-RVDMUPIBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 27960 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.36, ALogP 3.87, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1
InChIKey: VXDFQSUSRRNODC-NTEUORMPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.4, ALogP 3.78, HBA 3, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: GCISKOCCNUBHDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 444.63, ALogP 3.49, HBA 6, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NJTCYGAQRADUAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.46, ALogP 4.09, HBA 6, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FBKYNXBETLTSPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 499.49, ALogP 4.48, HBA 6, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: FOBZBVWBEVBZHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 469.01, ALogP 3.58, HBA 6, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: OQWYJSDRCMFVSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 483.03, ALogP 3.97, HBA 6, HBD 1, PSA 65.54, QED 0.49
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: CBJLKVBQMMAZQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 500.57, ALogP 3.69, HBA 7, HBD 1, PSA 74.77, QED 0.48
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: PXFNUVRXAKDHRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 514.6, ALogP 4.08, HBA 7, HBD 1, PSA 74.77, QED 0.43
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cccs1
InChIKey: KKOAHOJCVVPWLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.6, ALogP 2.85, HBA 7, HBD 1, PSA 65.54, QED 0.59