lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: PEQAQVCHUDMZPB-UVTDQMKNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 264.33, ALogP 3.39, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccccc2)CCCN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: AOPSFGSGYVNAEJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 495.56, ALogP 2.89, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3-c3ccccc3)CC2C(=O)NO)cc1
InChIKey: RWPUCYUUOPJZLU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 509.58, ALogP 2.77, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)N[C@@H](C)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: YEKVTHFNPVYQBX-DJZRFWRSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 476.56, ALogP 1.74, HBA 6, HBD 3, PSA 128.28, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3)CC2C(=O)NO)cc1
InChIKey: APKANDPILBIUDO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.5, ALogP 1.5, HBA 6, HBD 3, PSA 128.28, QED 0.47
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCCC2)cc1OC
InChIKey: MPIKZGJEXQGEJE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: In vitro inhibition of human Glycine Transporter type-1.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 378.51, ALogP 3.49, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): COc1cc(C(=O)NCC2(N(C)C)CCCCC2)cc(OC)c1OCc1ccccc1
InChIKey: LZUPBAJBKIDDAG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: In vitro inhibition of human Glycine Transporter type-1.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 426.56, ALogP 4.28, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc3c([nH]2)CCCC3)c1
InChIKey: NHBNPOFEIABVTF-STZFKDTASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: BCEALSZPAPLOJG-ZHZULCJRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.43, ALogP 5.05, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: RFHPWPWVGFSLOP-ZROIWOOFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 343.22, ALogP 4.15, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21
InChIKey: ADVDNJCNXOTAHZ-NRFANRHFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 580.67, ALogP 3.93, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): NC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: JPLUPRIZLHXUPQ-INIZCTEOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 440.5, ALogP 2.91, HBA 6, HBD 2, PSA 91.28, QED 0.45
Compound (SMILES): CN(C)C(=O)c1cnc2c(c(C(C)(C)C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: KGQVWTUDJMKFST-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 575.68, ALogP 4.53, HBA 8, HBD 1, PSA 78.76, QED 0.38
Compound (SMILES): NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: SJLRBGDPTALRDM-QFIPXVFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat GluA1 receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 565.72, ALogP -0.9, HBA 9, HBD 9, PSA 220.93, QED 0.07
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](NC(=O)C(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: BVEZVWDJQNJONB-YWQJXVSHSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.56, ALogP 1.51, HBA 5, HBD 4, PSA 86.71, QED 0.49
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: CKNQIKAQBWDTIP-ZROIWOOFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 308.34, ALogP 3.08, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): CSc1nc(N)nc(SCCN2CCOCC2)n1
InChIKey: JOTXSERLGANNBC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human N-terminal GST-tagged HSP90alpha expressed in Escherichia coli after 1 hr using 10 mM of ATP and malachite green by microplate reader
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 287.41, ALogP 0.6, HBA 8, HBD 1, PSA 77.16, QED 0.79
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCOCC1)CCn1cc2c2ccccc21
InChIKey: CLHMTFQYMLYQME-FQEVSTJZSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 510.59, ALogP 3.28, HBA 7, HBD 1, PSA 77.73, QED 0.42
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1cccs1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: MRAGOGINUXYQRY-GOEBONIOSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity against Calpain-II receptor in porcine kidney
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.49, ALogP 1.13, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): CS(=O)(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ZWWFTIUCCNWEGY-RBUKOAKNSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity against Calpain-II receptor in porcine kidney
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.56, ALogP 1.76, HBA 5, HBD 2, PSA 92.34, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccc(C(=O)N(C)C)cn2)CC1
InChIKey: XXNSNZACAFYZLQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 397.52, ALogP 2.42, HBA 6, HBD 1, PSA 60.94, QED 0.69
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)c[nH]c3ccn[n+]2-3)CC1
InChIKey: LGXAYBNNXNQCIM-UHFFFAOYSA-O
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 456.55, ALogP 1.6, HBA 6, HBD 2, PSA 80.61, QED 0.4
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccc(F)cc4-c4ncco4)CC3)c12
InChIKey: FPZDPICFUSMQDJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.61, ALogP 3.4, HBA 9, HBD 1, PSA 95.56, QED 0.35
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1cc2c([nH]1)CCCC2
InChIKey: FZYFCOVGBMTUON-DHDCSXOGSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.35, ALogP 3.39, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12
InChIKey: INSBKYCYLCEBOD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibitory constant against Zea mays CK2alpha
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 292.29, ALogP 2.56, HBA 3, HBD 2, PSA 74.57, QED 0.6
Compound (SMILES): C#CCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: PLIZATYBBWQRCS-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 192.26, ALogP 1.77, HBA 2, HBD 1, PSA 37.91, QED 0.53
Compound (SMILES): C/C(=C/c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-RAXLEYEMSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: In vitro binding affinity for Retinoid X receptor RXR gamma
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): Oc1nc2cc3cc(OCCCc4nnn[nH]4)ccc3[nH]c-2n1
InChIKey: VHMRDRDPCZRGKM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.31, ALogP 1.29, HBA 7, HBD 3, PSA 125.49, QED 0.47
Compound (SMILES): CCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: NUMBAUNTQNULKR-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Effect on specific [35S]GTP-gamma-S, Binding to HEK293 cell membranes expressing the human Histamine H3 receptor
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 196.29, ALogP 2.55, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F
InChIKey: UDCHGILOZYGNHW-RSXGOPAZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.57, ALogP 4.23, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): N#CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: SQQQFLSWQVAOHA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 268.28, ALogP 2.45, HBA 5, HBD 2, PSA 94.82, QED 0.71
Compound (SMILES): Cc1noc2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12
InChIKey: ZRJVAAUGVXMZKM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 520.56, ALogP 3.8, HBA 8, HBD 1, PSA 86.97, QED 0.43
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c2c(C)nn3C)CC1
InChIKey: JEHYIUUKVDHKND-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 483.59, ALogP 2.75, HBA 8, HBD 1, PSA 78.76, QED 0.49
Compound (SMILES): CCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: UBKDBZOZDHJNMJ-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Effect on specific [35S]GTP-gamma-S, Binding to HEK293 cell membranes expressing the human Histamine H3 receptor
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 210.32, ALogP 2.94, HBA 2, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 by EROD assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: XJPDKOSJXFJJJW-ZWKOTPCHSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity against Calpain-II receptor in porcine kidney
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.46, ALogP 1.07, HBA 4, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BGKNBDGHNBOSGD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin)
Measurement: IC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 333.41, ALogP 2.74, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C(=O)C(N)C(=O)NO
InChIKey: BTXSMOJVKBJLAW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibitory activity for Plasmodium falciparum Zinc aminopeptidase
Measurement: IC50 = 2503 nM (pChEMBL 5.599999904632568)
Descriptors: MW 534.11, ALogP 2.02, HBA 8, HBD 4, PSA 127.06, QED 0.13
Compound (SMILES): C#CCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: VHVSARJJFBUUCU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Effect on specific [35S]GTP-gamma-S, Binding to HEK293 cell membranes expressing the human Histamine H3 receptor
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 164.21, ALogP 0.99, HBA 2, HBD 1, PSA 37.91, QED 0.52
Compound (SMILES): CCS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: YQBJQKXVOBLSJT-VQTJNVASSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity against Calpain-II receptor in porcine kidney
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.52, ALogP 1.44, HBA 5, HBD 2, PSA 101.57, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: CTCOBJWAVVPWJG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 429.5, ALogP 1.2, HBA 7, HBD 2, PSA 125.48, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: NAVKLAFIVRMQMW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 486.55, ALogP 0.32, HBA 8, HBD 3, PSA 154.58, QED 0.38
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: RLWHWANZNLEGCV-AZGAKELHSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity against Calpain-II receptor in porcine kidney
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.61, ALogP 2.63, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1nnc(S)s1
InChIKey: IKFXTEOZLBAELL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8 assessed as inhibition constant using AcProLeuGly-S-LeuLeuGlyOEt as substrate by spectrophotometer analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 552.64, ALogP 1.71, HBA 9, HBD 5, PSA 159.25, QED 0.2
Compound (SMILES): CCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: BTLQGBZEXLBAQO-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Effect on specific [35S]GTP-gamma-S, Binding to HEK293 cell membranes expressing the human Histamine H3 receptor
Measurement: EC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 182.27, ALogP 2.16, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)C(C)(C)C)CC2C(=O)NO)cc1
InChIKey: ZMAQPMCPZORBHF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 413.5, ALogP 0.84, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2C(=O)NO)cc1
InChIKey: AQVWDVBVCMNHDC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.48, ALogP 2, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): CNC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZEYTZKVCOZMUKL-KRWDZBQOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.53, ALogP 3.17, HBA 6, HBD 2, PSA 77.29, QED 0.46
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC(C)C
InChIKey: LDKKRATYQJWGNE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against mammalian Aminopeptidase N (APN)
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 575.2, ALogP 4.35, HBA 7, HBD 3, PSA 101.04, QED 0.13
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c1ccccc1
InChIKey: PAURRTCLMITPQE-RBBKRZOGSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity against Calpain-II receptor in porcine kidney
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.65, ALogP 0.95, HBA 7, HBD 3, PSA 147.74, QED 0.22
Compound (SMILES): CCOc1ccccc1OCCNC1CCN(c2ncccc2C(=O)N(C)C)CC1
InChIKey: OEGGEEOOQSWUJE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrenergic receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 412.53, ALogP 2.82, HBA 6, HBD 1, PSA 66.93, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cccnc1N1CCC(NCCOc2ccccc2-c2cncnc2)CC1
InChIKey: WXGIPCLOTPTJPY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.56, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.53
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CC[C@]1(c2ccncc2)CCC(=O)NC1=O
InChIKey: QXKJWHWUDVQATH-GFCCVEGCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 218.26, ALogP 1.17, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C(=O)CC(=O)NO
InChIKey: VVFDRGRIBSABAD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against mammalian Aminopeptidase N (APN)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 519.09, ALogP 3.08, HBA 7, HBD 3, PSA 101.04, QED 0.16
Compound (SMILES): NCCC(=O)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1
InChIKey: FCVSDODCADLIIN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against mammalian Aminopeptidase N (APN)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.09, ALogP 3.29, HBA 6, HBD 2, PSA 77.73, QED 0.42
Compound (SMILES): NCCNC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: CDCIRTDHJSJFDZ-LURJTMIESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity against recombinant murine Inducible nitric oxide synthase.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 261.29, ALogP -2.74, HBA 6, HBD 5, PSA 174.69, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-QSAPEBAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor in guinea pig brain membranes
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3nc(C)ccc23)CC1
InChIKey: YBGJFTRZZKYHBW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480.59, ALogP 3.41, HBA 7, HBD 1, PSA 73.83, QED 0.5
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: UHKRNFAYEQVYLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 579.08, ALogP 3.19, HBA 8, HBD 3, PSA 143.14, QED 0.21
Compound (SMILES): O=C(O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: XNHZEJRZFBXTOB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 287.28, ALogP 2.01, HBA 5, HBD 3, PSA 108.33, QED 0.62
Compound (SMILES): O=C(O)COc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: ANBLGOPBKUCVNY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 259.22, ALogP 1.23, HBA 5, HBD 3, PSA 108.33, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c3nc(O)nc-3cc2c1C
InChIKey: ODCKPUDNMNCWMR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 213.24, ALogP 2.39, HBA 3, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CC(C)OC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: DOROMJQGBQLLFI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.36, ALogP 2.88, HBA 6, HBD 2, PSA 97.33, QED 0.53
Compound (SMILES): COC(=O)CCCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: CGXQXHIJWRRBAU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.36, ALogP 2.88, HBA 6, HBD 2, PSA 97.33, QED 0.51
Compound (SMILES): COC(=O)CCCOc1ccc2nc3nc(O)n(C)c3cc2c1
InChIKey: MNUCPNWZRLQCDI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.33, ALogP 2.16, HBA 7, HBD 1, PSA 86.47, QED 0.57
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c2nc(C)n3C)CC1
InChIKey: WVWJSNRBDAWBBF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.59, ALogP 2.75, HBA 8, HBD 1, PSA 78.76, QED 0.49
Compound (SMILES): C=CCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: SLWMSJUQGNHYRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Effect on specific [35S]GTP-gamma-S, Binding to HEK293 cell membranes expressing the human Histamine H3 receptor
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 166.22, ALogP 1.54, HBA 2, HBD 1, PSA 37.91, QED 0.51
Compound (SMILES): CCCCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: RTVRVPHBXMEZKB-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.37, ALogP 3.72, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CCCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: FBIJMGDONHWTCL-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 224.35, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.62
Compound (SMILES): Cn1c(=O)n(C)c2nc3ccc(OCCCC(=O)O)cc3cc21
InChIKey: AZMMRGPSJADLIU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 1.67, HBA 6, HBD 1, PSA 86.35, QED 0.72
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIKey: QXTCIQSORSSPSR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells transfected with human dopamine D-4 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: ZMFWTVIEIZWGCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was evaluated for displacement of [3H]mesulergine from cloned rat 5-hydroxytryptamine 2C receptor in transfected CHO-K1 cells.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 514.6, ALogP 2.52, HBA 7, HBD 3, PSA 133.91, QED 0.25
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCCC3)ccc1C2=O
InChIKey: OFUHVIUIKBRCMP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of G-quadruplex-induced human TERT in H1299 cells by TRAP assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 516.64, ALogP 4.09, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): COC(=O)CCCCOc1ccc2nc3nc(O)n(C)c3cc2c1
InChIKey: UVKKAWHFGLYGRN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.36, ALogP 2.55, HBA 7, HBD 1, PSA 86.47, QED 0.55
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12
InChIKey: BSUZYOKJXFBXNY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 533.6, ALogP 3.54, HBA 8, HBD 1, PSA 78.76, QED 0.42
Compound (SMILES): O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)NC1CCCCC1
InChIKey: AUZJVEDTLNZEHH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.44, ALogP 3.38, HBA 5, HBD 3, PSA 100.13, QED 0.58
Compound (SMILES): CNC(=O)c1cnc2c(c(C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: BOCOQKWHWGXVMJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.57, ALogP 3.2, HBA 8, HBD 2, PSA 87.55, QED 0.42
Compound (SMILES): COC(=O)CCCOc1ccc2nc3c(cc2c1)nc(O)n3C
InChIKey: YDIXWOJNDDFCRS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 29850 nM (pChEMBL 4.53000020980835)
Descriptors: MW 315.33, ALogP 2.16, HBA 7, HBD 1, PSA 86.47, QED 0.57
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c(C(N)=O)cccc23)CC1
InChIKey: KUHDDXGXESLIIG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.6, ALogP 2.81, HBA 7, HBD 2, PSA 104.03, QED 0.43
Compound (SMILES): CCCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: GNNLJQXQQVJKAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 168.24, ALogP 1.77, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): CCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: FRAWCVVDBBMGHN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 154.21, ALogP 1.38, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): COCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: GSBUFQSPEGMCAP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 140.19, ALogP 0.99, HBA 2, HBD 1, PSA 37.91, QED 0.63
Compound (SMILES): Cn1c(O)nc2nc3ccc(OCCCCC(=O)O)cc3cc21
InChIKey: VUHFMTBOSKAVGD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 2.46, HBA 6, HBD 2, PSA 97.47, QED 0.68
Compound (SMILES): Oc1nc2cc3cc(OCCCCc4nnn[nH]4)ccc3[nH]c-2n1
InChIKey: CNYZQAJGKTXFPB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 325.33, ALogP 1.68, HBA 7, HBD 3, PSA 125.49, QED 0.46
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: DTGMIMFTXAKEOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was evaluated for displacement of [3H]mesulergine from cloned rat 5-hydroxytryptamine 2C receptor in transfected CHO-K1 cells.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.05, ALogP 3.18, HBA 7, HBD 3, PSA 133.91, QED 0.24
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: IADKHNLYTDEPGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 376.46, ALogP 5.29, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): NCCCNC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: DOPUEVHMERWSRG-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against recombinant rat nNOS.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 275.31, ALogP -2.35, HBA 6, HBD 5, PSA 174.69, QED 0.1
Compound (SMILES): NCCCCNC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: LHVRSJQNZORMLA-QMMMGPOBSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity against recombinant bovine Endothelial nitric oxide synthase.
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 289.34, ALogP -1.95, HBA 6, HBD 5, PSA 174.69, QED 0.1
Compound (SMILES): COC(=O)CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: DHHNFBRHDIGAHC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 315.33, ALogP 2.49, HBA 6, HBD 2, PSA 97.33, QED 0.54
Compound (SMILES): CCOC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: WLTFYHYANBQXFN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using adenosine diphosphate (ADP) as activating agent in human platelet rich plasma (PRP)
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 315.33, ALogP 2.49, HBA 6, HBD 2, PSA 97.33, QED 0.54
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c(C#N)cccc23)CC1
InChIKey: GLGMQHCDVUTDEG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.58, ALogP 3.58, HBA 7, HBD 1, PSA 84.73, QED 0.48
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccccc1
InChIKey: ZWHWLZKIFKWGFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 544.63, ALogP 2.53, HBA 8, HBD 3, PSA 143.14, QED 0.22
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccccc1Cl
InChIKey: KOBODZSCPVRLNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 579.08, ALogP 3.19, HBA 8, HBD 3, PSA 143.14, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: YGPJDNYAUYRZEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 3882 nM (pChEMBL 5.409999847412109)
Descriptors: MW 479.54, ALogP 0.27, HBA 11, HBD 0, PSA 99.01, QED 0.39
Compound (SMILES): NCCCNC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: URNXGQJFPYGXFA-QMMMGPOBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory activity against recombinant murine iNOS.
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 261.33, ALogP -1.87, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c(C)cccc23)CC1
InChIKey: YLYLJPNJSUBEEA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 479.6, ALogP 4.02, HBA 6, HBD 1, PSA 60.94, QED 0.49
Compound (SMILES): O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCOCC1
InChIKey: AXOWWPSGJNHDFB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.38, ALogP 1.79, HBA 6, HBD 2, PSA 100.57, QED 0.68
Compound (SMILES): Cn1c(O)nc2nc3ccc(OCCCC(=O)N4CCCCC4)cc3cc21
InChIKey: NEXQSNFNHKOAMU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.44, ALogP 3, HBA 6, HBD 1, PSA 80.48, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C2)cc1
InChIKey: KSLKJFIICOYAEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 298.36, ALogP 2.97, HBA 3, HBD 0, PSA 51.21, QED 0.88
Compound (SMILES): C=C1CC(c2ccc(S(C)(=O)=O)cc2)=C1c1ccccc1
InChIKey: KGOPIJQFLBPLCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 296.39, ALogP 3.96, HBA 2, HBD 0, PSA 34.14, QED 0.86
Compound (SMILES): CN(C)C(=O)c1cnc2ccccc2c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: ASVLTVMZMRWUDI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 515.58, ALogP 4.5, HBA 6, HBD 1, PSA 60.94, QED 0.42
Compound (SMILES): CC(C)(C)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: GSPONUHXFNXVAX-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 182.27, ALogP 2.16, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): CN(C(=O)CCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCCC1
InChIKey: CVZAAYRCMFKBOJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.52, ALogP 4.17, HBA 6, HBD 1, PSA 80.48, QED 0.49
Compound (SMILES): COc1ccc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)c1
InChIKey: FKVCUFXELJJDFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor expressed in CHO-K1 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.45, ALogP 1.73, HBA 6, HBD 2, PSA 96.97, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccccc2C(=O)N(C)C)CC1
InChIKey: QRDKICDWEPUWTK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 397.52, ALogP 2.99, HBA 5, HBD 0, PSA 45.25, QED 0.64
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCCCC2)cc1OC
InChIKey: XDBADXXFMKALJL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: In vitro inhibition of human Glycine Transporter type-1.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 392.54, ALogP 3.88, HBA 5, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): CN(C(=O)CCCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCCC1
InChIKey: NAPKHDRXTZVUOK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.55, ALogP 4.56, HBA 6, HBD 1, PSA 80.48, QED 0.44
Compound (SMILES): CN(C(=O)CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCCC1
InChIKey: PTEGEICPLYKICS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.52, ALogP 4.5, HBA 5, HBD 2, PSA 91.34, QED 0.44
Compound (SMILES): COC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: QJCPQIHEKQJMJL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 301.3, ALogP 2.1, HBA 6, HBD 2, PSA 97.33, QED 0.55
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cnc2c(Cl)cccc2c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: GCDVKULSRAUNGQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 550.03, ALogP 5.16, HBA 6, HBD 1, PSA 60.94, QED 0.37
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(COCCCC2CCCCC2)c[nH]1
InChIKey: WUJSZHXSRHXYKW-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium
Measurement: Kd = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 222.33, ALogP 3.29, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1nc(COCC2CCCCC2)c[nH]1
InChIKey: AGWNYLHKXCLPEY-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on synaptosomes of rat cerebral cortex
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 194.28, ALogP 2.51, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): Cc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1
InChIKey: PLJCELRWRGZCMC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 381.52, ALogP 2.72, HBA 5, HBD 1, PSA 51.71, QED 0.75