lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\C(=O)O)c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)c2c1
InChIKey: POAAIJQVWHRDMG-MHWRWJLKSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration for antagonistic activity against RXR-alpha expressed in CV-1 cells
Measurement: EC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 469.57, ALogP 7.56, HBA 2, HBD 2, PSA 62.32, QED 0.37
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)nc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: VMTAULBIEHYZSC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): Cc1c(Cl)cnc2nc(O)c(O)nc12
InChIKey: DSEFKRFEJDNAGA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat spinal DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 211.61, ALogP 1.4, HBA 5, HBD 2, PSA 79.13, QED 0.69
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3F)ccc2N1c1c(Cl)cccc1Cl
InChIKey: SBYHQPVTFYWZBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 438.29, ALogP 6.18, HBA 3, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(Br)c3)c2cc1OC
InChIKey: IPWGDOZPSOZFOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 4.18, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): CC(N)Cn1ccc2cc(Br)ccc21
InChIKey: UOWVUNAMIYCETC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.14, ALogP 2.75, HBA 2, HBD 1, PSA 30.95, QED 0.88
Compound (SMILES): CC(N)Cn1ccc2cc(F)ccc21
InChIKey: DUUXOYARAAZWLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 192.24, ALogP 2.13, HBA 2, HBD 1, PSA 30.95, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OC
InChIKey: MCNVTWIIWNZMGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CC(N)Cn1ccc2ccc(F)cc21
InChIKey: WZMZEXSQEAPONX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 192.24, ALogP 2.13, HBA 2, HBD 1, PSA 30.95, QED 0.78
Compound (SMILES): CCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1
InChIKey: QYYOWXGHJFPMIM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Compound was evaluated for the inhibition of [3H]naloxone binding to opioid receptor mu mouse brain homogenate at 1 nM in the presence of 100 mM sodium; ED50 = 40-50 nM
Measurement: ED50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.5, ALogP 4.68, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: HSZIWISHLSFWJO-PRABLTMGSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum Itg2 trophozite extracts FP-2 using Z-phe-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 561.7, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2cc(C)no2)N3C)cc1
InChIKey: JWOFBAPJYPWTNI-JIZBTBOESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1cc(-c2ccccc2)no1
InChIKey: ZGCYMNJHHKQEGA-SYMYNJCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): c1ccc(C2CCN(CC3C[C@@H]4c5ccccc5Sc5ccccc5[C@H]4O3)CC2)cc1
InChIKey: ODJIGTDOQQQJKM-JKRBJUMTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 427.61, ALogP 6.64, HBA 3, HBD 0, PSA 12.47, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
InChIKey: PTZUOUKVZMOWMQ-NFOSLFKVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 455.57, ALogP 5.94, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QSTCYAYHBUXKSK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 470.53, ALogP 4.01, HBA 6, HBD 3, PSA 126.86, QED 0.27
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: ASFIDAXZNWAGIQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.5, ALogP 3.7, HBA 6, HBD 3, PSA 126.86, QED 0.28
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(I)cc1)[C@@H]2c1cc(-c2ccccc2)no1
InChIKey: GFQOHYHCWDJLHV-SYMYNJCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.35, ALogP 5.68, HBA 3, HBD 0, PSA 29.27, QED 0.46
Compound (SMILES): CN1C2CCC1[C@@H](c1ncc(-c3ccccc3)o1)C(c1ccc(Cl)cc1)C2
InChIKey: ORVMQQOZCWAYLJ-JJECGNGTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): CN1C2CCC1[C@@H](c1nnc(-c3ccccc3)s1)C(c1ccc(Cl)cc1)C2
InChIKey: JEDCEBVTJCGWRB-WSXZXBBNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 395.96, ALogP 5.59, HBA 4, HBD 0, PSA 29.02, QED 0.58
Compound (SMILES): CN1C2CCC1[C@@H](c1nc(-c3ccccc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: MLEBXCGNNIYOSJ-WSXZXBBNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): N#CN/C(N)=N/c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: XNDXLWXMLIMVAF-ZRWUOUSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Effect on binding affinity of mutational exchange of Lys303 in the Opioid receptor mu 1 in transiently expressed rat cos-7 cells activity expressed as binding affinity.
Measurement: Ki = 4.04 nM (pChEMBL 8.390000343322754)
Descriptors: MW 496.57, ALogP 2.59, HBA 6, HBD 5, PSA 142.92, QED 0.16
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1nc2ccccc2s1
InChIKey: VNCQCMIYVRPIMZ-LJQPEZLNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 368.93, ALogP 5.68, HBA 3, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)Cc1ccccc1
InChIKey: JXGACOLDOLFHQF-LGTSYYJHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.62, ALogP 2.53, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2)cc1
InChIKey: QRZAKQDHEVVFRX-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 212.25, ALogP 2.98, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ncc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.O=C(O)C(F)(F)F
InChIKey: GEXHVBAMYTYKGR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 547.56, ALogP 0.26, HBA 12, HBD 4, PSA 230.1, QED 0.17
Compound (SMILES): CCS(=O)(=O)CC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BYYSCFPKNIODJT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 571.64, ALogP 1.01, HBA 10, HBD 4, PSA 220.64, QED 0.21
Compound (SMILES): CCSCC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: MPBDNCZANYPDRL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 539.64, ALogP 2.33, HBA 9, HBD 4, PSA 186.5, QED 0.24
Compound (SMILES): CCOCC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: KQANCKXCTUUETM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 523.58, ALogP 1.61, HBA 9, HBD 4, PSA 195.73, QED 0.24
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: DGPHAVLVHGNXNT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 486.53, ALogP 3.71, HBA 7, HBD 3, PSA 136.09, QED 0.25
Compound (SMILES): C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.[I-]
InChIKey: HYODZNRRRUZOCU-RLCBAZDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor delta 1
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 486.64, ALogP 3.78, HBA 4, HBD 3, PSA 68.72, QED 0.49
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cnccc4c3)C2=O)c1
InChIKey: JRUHXYDMSILQFG-IBGZPJMESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 423.5, ALogP 1.6, HBA 5, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIKey: QPVGKMPHENKIGO-ZDUSSCGKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)C(C)C
InChIKey: MQOPTJYOSJSPJX-UBFHEZILSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.58, ALogP 1.95, HBA 4, HBD 4, PSA 87.3, QED 0.45
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(C(=N)N)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: RGNBRBYXCHPQPZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for inhibitory activity against Trypsin
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 422.45, ALogP 1.32, HBA 7, HBD 5, PSA 176.73, QED 0.26
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@@H](S)CCN1C(=O)CCC1=O
InChIKey: RSWUWSKXIDLCIR-ULQDDVLXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.64, ALogP 0.15, HBA 7, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2ncc(-c4ccccc4)o2)N3C)cc1
InChIKey: GUXROWKWRXBXAG-QURIUFGUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.49, ALogP 5.38, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1ncc(-c2ccccc2)s1
InChIKey: WEUZYHQNGQDGAB-LCLFBYRMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 394.97, ALogP 6.2, HBA 3, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCNC1
InChIKey: BPOPGHCAIIZXBN-JTQLQIEISA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 337.81, ALogP 1.79, HBA 4, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4ccccc4)c3O)cc2c1
InChIKey: QHOGUHKKMFDODA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): CC(=O)OCCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIKey: LGDPNFPYQFDOKS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 369.46, ALogP 4.09, HBA 5, HBD 0, PSA 73.33, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)C(S)CCN1C(=O)CCC1=O
InChIKey: RSWUWSKXIDLCIR-PYNWJHIZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.64, ALogP 0.15, HBA 7, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccccc2)nc2ccccc12
InChIKey: QCQACOBJADYRJQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.46, ALogP 5.34, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-FSIHEZPISA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3c(O)cccc3O)nc2c1
InChIKey: PEIBZQPCEHLYMS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.28, ALogP 1.93, HBA 4, HBD 5, PSA 119.01, QED 0.36
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
InChIKey: LMGQGPVCSYOMNS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.38, ALogP 3.89, HBA 3, HBD 4, PSA 98.78, QED 0.34
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: ZLDLWKBRAOVFDO-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 463.96, ALogP 4.61, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Br)c3O)nc2c1
InChIKey: WTZSIVZMLBYQIH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 331.17, ALogP 2.98, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc([N+](=O)[O-])c3O)nc2c1
InChIKey: OTAHRUQGGGHPEP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 297.27, ALogP 2.13, HBA 5, HBD 4, PSA 141.92, QED 0.25
Compound (SMILES): COc1cc(NC(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: DIEABLOXDOWYQT-AWEZNQCLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 455.86, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCNS(C)(=O)=O
InChIKey: DKPAZQOKVRHHON-ADUPEVMXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.69, ALogP 0.62, HBA 6, HBD 5, PSA 133.47, QED 0.19
Compound (SMILES): Cc1ccc2c(ccn2CC(C)N)c1
InChIKey: WETMFNBRIOBNTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 188.27, ALogP 2.3, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): CC(N)Cn1ccc2cc(Cl)ccc21
InChIKey: XXCLNSYNUQMDML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 208.69, ALogP 2.64, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c(C)cc1Cl
InChIKey: FIWABDXXOFQUGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.97, ALogP 4.5, HBA 8, HBD 1, PSA 88.23, QED 0.44
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2C3CCCC2CCC3)C1
InChIKey: QRFPXARGJKLHNN-XDHZZZRXSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 460.02, ALogP 4.47, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2CCCCCC2)C1
InChIKey: QEFSPTXBNNUABL-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 433.98, ALogP 4.22, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): Clc1cccc(N2CCN(CC3C[C@@H]4c5ccccc5Cc5ccccc5[C@H]4O3)CC2)c1
InChIKey: VQILFXAHDTXCBG-KUOLHFIUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 445.01, ALogP 5.68, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@H](S)CCN1C(=O)CCC1=O
InChIKey: RSWUWSKXIDLCIR-YESZJQIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.64, ALogP 0.15, HBA 7, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCC(=O)OC
InChIKey: CXNJLMYOAJTOHP-ADUPEVMXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.62, ALogP 1.63, HBA 6, HBD 4, PSA 113.6, QED 0.26
Compound (SMILES): COc1c(-c2ccccc2)cccc1-c1cc2cc(C(=N)N)ccc2[nH]1
InChIKey: OJNDHZZQDPFRLD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 341.41, ALogP 4.79, HBA 2, HBD 3, PSA 74.89, QED 0.37
Compound (SMILES): COc1cc(NC(=O)C2CCCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: NEMKRNRSIHZCJI-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.99, ALogP 4.48, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: SJBNXYKTYPFRET-AWEZNQCLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 359.86, ALogP 2.94, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2CCCCC2)C1
InChIKey: MEEMKNVOHUJFSV-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 419.95, ALogP 3.83, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Cn1c(-c2cccc(-c3ccccc3)c2O)nc2ccc(C(=N)N)cc21
InChIKey: IZAINCYFHMACPY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 342.4, ALogP 3.9, HBA 4, HBD 3, PSA 87.92, QED 0.39
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)cc2c1
InChIKey: ZOSXETOROOEORH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 311.39, ALogP 4.79, HBA 1, HBD 3, PSA 65.66, QED 0.37
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc3ccoc23)C1
InChIKey: GISUIIBROMOYGQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested in vitro for the inhibition of [3H]U-86170 binding to Dopamine receptor D3, expressed in cloned CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 271.4, ALogP 4.41, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCC(=O)O
InChIKey: LTRFXCQZLSSSPG-UBFHEZILSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 451.59, ALogP 1.54, HBA 5, HBD 5, PSA 124.6, QED 0.29
Compound (SMILES): N#Cc1cnc2cc3[nH]cnc3cc2c1Nc1ccc(Cl)cc1Br
InChIKey: HPLLRNBZLOBRJZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.65, ALogP 5.14, HBA 4, HBD 2, PSA 77.39, QED 0.49
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)cc(OC)c1OC
InChIKey: UKOIZHVRMHBXCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.55, ALogP 3.56, HBA 10, HBD 1, PSA 106.69, QED 0.4
Compound (SMILES): COc1cc(NC(=O)C2CCCC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: NEMKRNRSIHZCJI-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.99, ALogP 4.48, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1ccc(C)c(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c1
InChIKey: QZNNCWRNJVXQIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.52, ALogP 3.85, HBA 8, HBD 1, PSA 88.23, QED 0.49
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(-c4ccccc4)c3O)cc2c1
InChIKey: SJOGQFLRNCUNDK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.28, ALogP 5.25, HBA 2, HBD 4, PSA 85.89, QED 0.28
Compound (SMILES): N=C(N)c1cccc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: YXQJODBQAGBTBZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 463.52, ALogP 2.42, HBA 6, HBD 4, PSA 160.72, QED 0.33
Compound (SMILES): CC(C)COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: DRBDYXKBIAJROO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 549.65, ALogP 3.46, HBA 7, HBD 4, PSA 169.95, QED 0.22
Compound (SMILES): CCCCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: IIRYNZRJFKSVLC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 549.65, ALogP 3.6, HBA 7, HBD 4, PSA 169.95, QED 0.16
Compound (SMILES): CCCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: IJALRHZKJAEHPZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 535.63, ALogP 3.21, HBA 7, HBD 4, PSA 169.95, QED 0.18
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c(Br)cc1Cl
InChIKey: HKDZUPNWXCXSMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.84, ALogP 4.96, HBA 8, HBD 1, PSA 88.23, QED 0.37
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Br)c3O)cc2c1
InChIKey: YBSXFYTXULBNOE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 330.19, ALogP 3.59, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc3ccoc23)[C@@H]1C
InChIKey: BIWLJQPOPQOPKB-KBXCAEBGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested in vitro for the inhibition of [3H]U-86170 binding to Dopamine receptor D3, expressed in cloned CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 285.43, ALogP 4.97, HBA 2, HBD 0, PSA 16.38, QED 0.77
Compound (SMILES): COc1ccc2c(c1)Cc1ccn(CC(C)N)c1-2
InChIKey: XVGMZJHXUIXLJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2ccc3occc3c2C1
InChIKey: NBMBMTFMWYKPHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested in vitro for the inhibition of [3H]U-86170 binding to Dopamine receptor D3, expressed in cloned CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 271.4, ALogP 4.41, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): CCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: SHJNLQSYGOOBCJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.6, ALogP 2.82, HBA 7, HBD 4, PSA 169.95, QED 0.25
Compound (SMILES): CC(C)OCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: CLAFTBUCTPDPBY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 535.63, ALogP 3.21, HBA 7, HBD 4, PSA 169.95, QED 0.24
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
InChIKey: GAVRMVQHHVMXFD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 327.39, ALogP 4.49, HBA 2, HBD 4, PSA 85.89, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)cc(OC)c1OC
InChIKey: MHTUXBBCRHFNGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.39, ALogP 3.75, HBA 7, HBD 2, PSA 105.08, QED 0.55
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1CC(C)N)C2
InChIKey: OTCPUISFVUWAGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): COc1cccc2c1-c1c(ccn1CC(C)N)C2
InChIKey: MHWCFEIPGFGEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(F)cc12
InChIKey: CTGFDWBZMCPVED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 192.24, ALogP 2.2, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1CC(C)N)C2(C)C
InChIKey: BVTYPXOYRUAGFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 270.38, ALogP 3.15, HBA 3, HBD 1, PSA 40.18, QED 0.93
Compound (SMILES): CN(C)C[C@H]1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-NSISKUIASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]c(NCCN5CCOCC5)nc4cc23)cc(OC)c1OC
InChIKey: RSDRZKASGKMFLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.56, ALogP 3.5, HBA 10, HBD 3, PSA 129.58, QED 0.31
Compound (SMILES): N=C(N)/N=C(\N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: KAQDWUGWKGESIN-QNXFKXKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor delta 1
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 513.6, ALogP 2.19, HBA 5, HBD 7, PSA 169, QED 0.21
Compound (SMILES): COc1ccc(C)c(Nc2c(C#N)cnc3cc4[nH]c(NCCN5CCOCC5)nc4cc23)c1
InChIKey: WPYJUTQUGYKHKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.54, ALogP 3.79, HBA 8, HBD 3, PSA 111.12, QED 0.38
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(Br)c3O)cc2c1
InChIKey: BOMLKKNGTDVLHA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 409.08, ALogP 4.35, HBA 2, HBD 4, PSA 85.89, QED 0.37
Compound (SMILES): CN(C)C[C@@H]1C[C@@H]2c3ccccc3Cc3ccccc3N2O1
InChIKey: BTSCZNWXJQSJIE-QFBILLFUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 294.4, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c1
InChIKey: CEQOEOYCGNLAKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.94, ALogP 4.19, HBA 8, HBD 1, PSA 88.23, QED 0.46
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)c1
InChIKey: CSHDSFYZBHILMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.78, ALogP 4.39, HBA 5, HBD 2, PSA 86.62, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: SJBNXYKTYPFRET-CQSZACIVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 359.86, ALogP 2.94, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: JSQZLEYFOOSZPU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 424.55, ALogP 4.83, HBA 3, HBD 3, PSA 83.9, QED 0.31
Compound (SMILES): CC(N)Cn1ccc2cc(Cl)c(F)cc21
InChIKey: CDRZAFWCPFTACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCCN1C(=O)c2ccccc2C1=O
InChIKey: FYYNAVTYOZPHTC-JWDFLIAJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 566.72, ALogP 2.76, HBA 6, HBD 4, PSA 124.68, QED 0.16
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]c(CN5CCOCC5)nc4cc23)cc(OC)c1OC
InChIKey: XSYYWJFYCMWCAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.52, ALogP 3.58, HBA 9, HBD 2, PSA 117.55, QED 0.41
Compound (SMILES): CN(C)CC1C[C@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-KHMGXFTDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)c(Br)cc1Cl
InChIKey: CWXPNWXLJJVHRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.68, ALogP 5.15, HBA 5, HBD 2, PSA 86.62, QED 0.47
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(C3C4CCCC3CCC4)C2)cc1Cl
InChIKey: UHNSNEFUZARLIE-SAAHUIRJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 405.97, ALogP 4.16, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2ccc3ccoc3c2C1
InChIKey: VFZOPLQXSQRUHM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested in vitro for the inhibition of [3H]U-86170 binding to Dopamine receptor D3, expressed in cloned CHO cells
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 271.4, ALogP 4.41, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(Cl)ccc1C2
InChIKey: XZJGQWAIMNQWOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.74, ALogP 3.06, HBA 2, HBD 1, PSA 30.95, QED 0.74
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(F)ccc1C2
InChIKey: ZVNLKYKYTUASSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 230.29, ALogP 2.55, HBA 2, HBD 1, PSA 30.95, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O
InChIKey: DCCBWHQCASKYJR-NTZARQNWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.7, ALogP 2.37, HBA 6, HBD 4, PSA 124.68, QED 0.22
Compound (SMILES): COCC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: FOIXWGWNBRKGHO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 509.55, ALogP 1.22, HBA 9, HBD 4, PSA 195.73, QED 0.26
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3ncnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: DAKHDZDUOATYFK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(CCc2ccccc2)C1
InChIKey: UIDILJWJRJJVSD-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Human Dopamine receptor D4 expressed in CHO cells was determined using [3H]- nemonapride as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 441.96, ALogP 3.74, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)-c1c(ccn1CC(C)N)C2(C)C
InChIKey: IPIHGDDHIVDPOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.38, ALogP 3.45, HBA 2, HBD 1, PSA 30.95, QED 0.87
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccncc4)cnn3c2)cc1
InChIKey: ZBCIUJVPXUPSFS-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-ODFWGIBRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CC1C[C@H]2c3ccccc3Oc3ccccc3[C@H]2O1
InChIKey: KUCRPWOVGMMXDP-MRJVUNAPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3Oc3ccccc3[C@H]2O1
InChIKey: KUCRPWOVGMMXDP-FDMCOVCTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Ability to displace [3H]pyrilamine from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.84