lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-n1nc(C)c(-c2cc(F)c3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIKey: NOWOPOVWIVWOBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.48, ALogP 5.68, HBA 6, HBD 2, PSA 92.93, QED 0.36
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@@H](N)C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMHQSZGZHCBTQY-CNUJNCEHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 530.48, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1Cl
InChIKey: YTLKLVQMVKRXLX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 366.8, ALogP 4.14, HBA 4, HBD 0, PSA 62.88, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1
InChIKey: STFHOSGUWJJTBC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.36, ALogP 3.49, HBA 4, HBD 0, PSA 62.88, QED 0.67
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(C)C2=O)CC1
InChIKey: ZMIWBFCFIBJHCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 341.46, ALogP 2.98, HBA 4, HBD 0, PSA 37.71, QED 0.86
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(C(C)C)C2=O)CC1
InChIKey: SMRRGJLLFFKDID-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 369.51, ALogP 3.76, HBA 4, HBD 0, PSA 37.71, QED 0.82
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(Oc3cccnc3)nc2c1
InChIKey: FDAIKHFUTBLWCS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.36, ALogP 5.53, HBA 5, HBD 1, PSA 56.27, QED 0.35
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3nccs3)nc2c1
InChIKey: NIHMUEQQAUFMDD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.39, ALogP 5.46, HBA 5, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: NNTYWLSMUTYNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.951 nM (pChEMBL 9.020000457763672)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: WMTJVDAYQLPIMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: KGJDHBDNYIVRSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccccc45)CC3)c(Cl)c21
InChIKey: ZWIOIIOCCRESNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 435.95, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: MTTGHHGIRDNBKA-GOSISDBHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.34, ALogP 3.16, HBA 5, HBD 1, PSA 75.35, QED 0.69
Compound (SMILES): N[C@H](Cc1ccc(F)c(F)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: JBPUSTGKCDMWNG-GOSISDBHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 397.43, ALogP 2.13, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: QXQSOKYJCXQSQX-FAAAOKLOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 12416.52 nM (pChEMBL 4.906000137329102)
Descriptors: MW 480.46, ALogP 6.76, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: KUMQDHQANMTOKO-IEPWSMHYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.49, ALogP 7.15, HBA 2, HBD 2, PSA 40.46, QED 0.34
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)CC1
InChIKey: XAQLMKIBDYYCHD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.39, ALogP 4.81, HBA 2, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: AAJMQTLFRTZCJK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase using [3H]-t-DPPO as a substrate by radiometric assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 359.35, ALogP 3.11, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
InChIKey: FDYCDLMAMJYKQV-WKILWMFISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT in human BT20 cells assessed as inhibition of S473 phosphorylation
Measurement: IC50 = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 410.48, ALogP 1.94, HBA 9, HBD 2, PSA 129.04, QED 0.65
Compound (SMILES): Cc1nc(N)nc2c1nc(-c1cc[nH]n1)c(=O)n2C1CCOCC1
InChIKey: JFQAJQVVYSVHIZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT in human BT20 cells assessed as inhibition of S473 phosphorylation
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 327.35, ALogP 0.82, HBA 8, HBD 2, PSA 124.6, QED 0.71
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: KVSBKADBGNYQLF-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 297.4, ALogP 2.85, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(C(C)(C)C)c2)CCCCC1
InChIKey: OBJVREMEVBLLGW-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.59, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CCCCC1
InChIKey: SCTUBQYFUYWOPR-BJKOFHAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.61, ALogP 4.06, HBA 5, HBD 3, PSA 79.18, QED 0.51
Compound (SMILES): Cc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: JRMFKYXKAZWHKF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 411.58, ALogP 3.81, HBA 7, HBD 1, PSA 63.17, QED 0.7
Compound (SMILES): CC(C)Cc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: YJPWCVBJBWSWSU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 453.66, ALogP 4.7, HBA 7, HBD 1, PSA 63.17, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)ncc1Br
InChIKey: MVQIKLMBJRWJAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 556.49, ALogP 5, HBA 8, HBD 1, PSA 108.21, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)n1
InChIKey: MYCUZCCPKYVWHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 477.59, ALogP 4.24, HBA 8, HBD 1, PSA 108.21, QED 0.56
Compound (SMILES): CNC(=O)c1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: DHPARRIJDRPUNH-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: Q99J39
Assay: Inhibition of MCD in mouse hepatocytes by whole cell assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.42, ALogP 3.14, HBA 6, HBD 2, PSA 68.7, QED 0.68
Compound (SMILES): CNC(=O)c1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: FBXVPQASKLUHKP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 517.66, ALogP 3.72, HBA 8, HBD 3, PSA 99.61, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(OC)cc1
InChIKey: QDPMKFBXXQYKOZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.59, ALogP 4.87, HBA 9, HBD 0, PSA 91.6, QED 0.3
Compound (SMILES): CCCc1c(-c2nc(C3CCCCC3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: KQTNPRUSWDICFO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 543.67, ALogP 6.06, HBA 9, HBD 0, PSA 94.99, QED 0.25
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5cc(Cl)ccc54)C3)n2C)s1
InChIKey: YANOQHGMWHDKKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.1, ALogP 5.28, HBA 7, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(F)ccc43)C2)n1C
InChIKey: JLHIRWIMDKSLJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 427.55, ALogP 3.99, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): Clc1ccccc1-c1nnc2c(Cc3ccccc3)nc3ccccc3n12
InChIKey: OPZSDYBOKMUIHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrophotometry
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 370.84, ALogP 5.19, HBA 4, HBD 0, PSA 43.08, QED 0.44
Compound (SMILES): COc1ccc(-c2nnc3c(C(=O)c4ccccc4)nc4ccccc4n23)cc1OC
InChIKey: OLTIVKUURGXQBZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrophotometry
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 410.43, ALogP 4.19, HBA 7, HBD 0, PSA 78.61, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)C1=CCC(=O)N(C(F)F)C1
InChIKey: OSVAIIKSAAXQGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.36, ALogP 2.61, HBA 5, HBD 1, PSA 88.84, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccn(C(F)F)c(=O)c1
InChIKey: RNMRGHIWLVUBOE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 376.36, ALogP 3.19, HBA 5, HBD 1, PSA 73.46, QED 0.72
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C2(c3ccccc3)CC2)c1
InChIKey: DFAQDDJMQNABPJ-CEQLMSFQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.47, ALogP 3.85, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CC(c1ccncc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: MUZLNSIUFMZLMA-FLKAPXIRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.45, ALogP 3.32, HBA 4, HBD 1, PSA 68.45, QED 0.9
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H](N)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMHQSZGZHCBTQY-RSKZVPLKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.48, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCN(C)C)n2)s1
InChIKey: WTRQXHALVSEXHZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.98, ALogP 4.71, HBA 7, HBD 2, PSA 65.97, QED 0.55
Compound (SMILES): CC(C)=C[C@H]1C[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIKey: WQLADPPAYVUSAB-VSUSBFIXSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Inverse agonist activity at human GPR18 expressed in CHO cells assessed as inhibition of 7.5 uM THC-mediated beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 403.61, ALogP 6.94, HBA 1, HBD 1, PSA 25.02, QED 0.51
Compound (SMILES): CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccc(Cl)cc1Cl
InChIKey: AOKAUROLFXANDP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 401.25, ALogP 4.8, HBA 4, HBD 0, PSA 62.88, QED 0.58
Compound (SMILES): CC(=O)N1N=C(c2cc3c(Br)cccc3oc2=O)CC1c1ccccc1
InChIKey: ZFXRVTOTWYJRMF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 411.25, ALogP 4.25, HBA 4, HBD 0, PSA 62.88, QED 0.59
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cnn(C)c4)cc32)CC1
InChIKey: MKRIRFBTLSNVCR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 390.56, ALogP 4.08, HBA 5, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ncn(C)n4)cc32)CC1
InChIKey: VKHDCWQCGOAHKV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 391.54, ALogP 3.48, HBA 6, HBD 0, PSA 37.19, QED 0.67
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1
InChIKey: UZVBXQDHMVRALQ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.4, ALogP 3.9, HBA 4, HBD 1, PSA 76.11, QED 0.9
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(Cc2ccccc2)C3)cc1
InChIKey: FWEKLAWMNUJWMB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 386.45, ALogP 3.98, HBA 5, HBD 1, PSA 85.34, QED 0.86
Compound (SMILES): O=C(O)N1CCN(c2ccc(Nc3ccnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: UZUVRFUOLOBORV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 543.55, ALogP 7.01, HBA 5, HBD 2, PSA 81.59, QED 0.25
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3coc4ccccc34)CC2)nc1
InChIKey: GUOJBWOHCJIFQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 381.45, ALogP 3.87, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)SCCS1
InChIKey: OUPICNWXPVNWII-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 434.67, ALogP 6.62, HBA 5, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCC1
InChIKey: WWZQRXFHANDODH-RHHFQONYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.54, ALogP 6.18, HBA 3, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)s1
InChIKey: JLCDZKSQUUANJO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 406.62, ALogP 5.72, HBA 4, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccccn4)cc32)CC1
InChIKey: QIEFWSCBWYBVOT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 387.55, ALogP 4.74, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccc4ccccc4c2)C3)cc1
InChIKey: KUDKUSIIILYPDS-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells by [3H]D-Asp uptake assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 422.48, ALogP 5.06, HBA 5, HBD 1, PSA 85.34, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1
InChIKey: GSNKTFWNKCQVKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.55, ALogP 5.64, HBA 6, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCC1
InChIKey: XWOALABETOECQQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 384.56, ALogP 6.41, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCBr)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: TVUHEVJRJRCHSF-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 449.43, ALogP 6.39, HBA 3, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cccnc4)cc32)CC1
InChIKey: KHPGADABEDKFQQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 387.55, ALogP 4.74, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccncc4)cc32)CC1
InChIKey: UJKKBRMKWCZNQF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 387.55, ALogP 4.74, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): O=c1ccc2cnc3ccc(-c4csc5ccccc45)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: MGJVZCAYWBYBPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 556.61, ALogP 6.85, HBA 6, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: MQEHHGPBZZSHMP-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 463.46, ALogP 6.78, HBA 3, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCBr)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: OEZFJNWWAFCVCB-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.48, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cncnc4)cc32)CC1
InChIKey: FVJVBIJJZNFQKE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 388.54, ALogP 4.14, HBA 5, HBD 0, PSA 32.26, QED 0.66
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccccc4)cc32)CC1
InChIKey: MHGTXXJLRSTLOC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 386.56, ALogP 5.35, HBA 3, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): COc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)c(OC)n1
InChIKey: XGOBTUFFIBPRCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 562.55, ALogP 4.44, HBA 9, HBD 1, PSA 94.4, QED 0.31
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCC#N)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: MIIOXQWCIXMZEX-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 395.54, ALogP 5.91, HBA 4, HBD 1, PSA 70.32, QED 0.63
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: HSPRBOLWMKWUJJ-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 449.43, ALogP 6.39, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: FUZKHNSFTYISEL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 400.59, ALogP 5.66, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c1
InChIKey: JXSJIGMUFKVXOT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 400.59, ALogP 5.66, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)N1CCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1
InChIKey: JZKWZHSDMAUSIQ-SANMLTNESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 3314 nM (pChEMBL 5.480000019073486)
Descriptors: MW 439.53, ALogP 6.18, HBA 2, HBD 1, PSA 48.99, QED 0.39
Compound (SMILES): CC(C)(Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1
InChIKey: RMEWBPGDAAPWCD-MHZLTWQESA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 467.59, ALogP 6.82, HBA 2, HBD 1, PSA 48.99, QED 0.34
Compound (SMILES): O=c1ccc2cnc3ccc(-c4ccc5c(c4)OCO5)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: DMFIZNNMEBTJAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 544.53, ALogP 5.36, HBA 7, HBD 1, PSA 68.62, QED 0.31
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)cs3)CC2)nc1
InChIKey: VSVDMIMYERSROL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 426.36, ALogP 3.95, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)SCCS1
InChIKey: BNDLXLKMHFSKCI-GUDVDZBRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 436.68, ALogP 6.41, HBA 5, HBD 2, PSA 49.69, QED 0.5
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)CCC1
InChIKey: CSXKNESDVLECTJ-VAMGGRTRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 386.58, ALogP 6.2, HBA 3, HBD 2, PSA 49.69, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)cc1
InChIKey: ACJNHQLAGNWKBM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 400.59, ALogP 5.66, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c1C
InChIKey: ALJFHHUCGXIRIJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.62, ALogP 5.97, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): CC(C)(Cc1ccc(-c2cccc(Cl)c2Cl)cc1)C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2cccc(Br)c2)[nH]1
InChIKey: LAVGXZGVOUSWFG-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 633.36, ALogP 8.99, HBA 2, HBD 1, PSA 48.99, QED 0.23
Compound (SMILES): O=c1ccc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: FBGQBMUWNINZPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 506.55, ALogP 5.7, HBA 6, HBD 1, PSA 50.16, QED 0.32
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: CYVNIVQCBPNSMZ-GUDVDZBRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 451.45, ALogP 6.18, HBA 3, HBD 2, PSA 49.69, QED 0.4
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: CYVNIVQCBPNSMZ-IPMKNSEASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse spleen CB2 receptor
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 451.45, ALogP 6.18, HBA 3, HBD 2, PSA 49.69, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: KQRHCJXCCFJNQW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 414.62, ALogP 5.97, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Cc1cc(C)c(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c(C)c1
InChIKey: XNFVTFMFMPGVGG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 428.65, ALogP 6.27, HBA 3, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1cccc2[nH]c([C@@H]3[C@@H]4C[C@@H]4CN3C(=O)COc3ccc(-c4ccccc4)cc3)nc12
InChIKey: FKDCHKSYYKFGDW-MZEQIWSPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 423.52, ALogP 5.14, HBA 3, HBD 1, PSA 58.22, QED 0.48
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIKey: LPLRXKMTJHBGBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 547.64, ALogP 4.35, HBA 7, HBD 1, PSA 97.19, QED 0.33
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(C#N)cc32)CC1
InChIKey: PSBWDCHOGUBLQH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 335.48, ALogP 3.55, HBA 4, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(CN)cc32)CC1
InChIKey: JTFHPPAFIYXSHF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 339.51, ALogP 3.14, HBA 4, HBD 1, PSA 32.5, QED 0.91
Compound (SMILES): CC(C)(N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: SMYDOLKSTUVUCN-UIOOFZCWSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 564.52, ALogP 5.67, HBA 4, HBD 3, PSA 104.11, QED 0.27
Compound (SMILES): CC(C)(N)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: ZBQBMPLXVMLWPH-PMACEKPBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 522.86, ALogP 4.65, HBA 4, HBD 3, PSA 104.11, QED 0.44
Compound (SMILES): COc1cc(N2CCC(N)CC2)ccc1-n1c(=O)ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c21
InChIKey: QAOOMJVBKOZMOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.63, ALogP 5.69, HBA 7, HBD 1, PSA 86.27, QED 0.3
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(Cc4nnn(C)n4)cc32)CC1
InChIKey: HMSQOZVGOAWQNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 406.56, ALogP 2.8, HBA 7, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(Cc4nnnn4C)cc32)CC1
InChIKey: AKYWUMKVNYAANP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 406.56, ALogP 2.8, HBA 7, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): COc1ccc(C[C@H](NC(=O)C(C)(C)N)C(=O)N2CC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIKey: QKKNJLFVWMLFBP-PMACEKPBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 504.42, ALogP 3.62, HBA 5, HBD 3, PSA 113.34, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1
InChIKey: MLRYKMPLYNACRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 511.63, ALogP 5.5, HBA 6, HBD 0, PSA 54.26, QED 0.29
Compound (SMILES): CN(C)CCn1c(=O)ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c21
InChIKey: HSXZNRREUGFJPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 394.48, ALogP 4.33, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): CC(=O)NCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: YBCFDDCJLZVHPZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 381.55, ALogP 3.32, HBA 4, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: SHVCHMGRIYXVAY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)(CN)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: DPWJKFPPNOLGJR-SVBPBHIXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 578.54, ALogP 5.91, HBA 4, HBD 3, PSA 104.11, QED 0.24
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(CNC(=O)C(C)(C)C)cc32)CC1
InChIKey: CKLAPTDGXNWXQT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 423.63, ALogP 4.34, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC(C)(N)CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: NFZXJAAYRGGEQS-SVBPBHIXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 578.54, ALogP 6.06, HBA 4, HBD 3, PSA 104.11, QED 0.24
Compound (SMILES): NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: PBYSLXLVOFLVAY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 435.55, ALogP 3.43, HBA 4, HBD 2, PSA 66.53, QED 0.62
Compound (SMILES): CC(=O)NCc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: YBCFDDCJLZVHPZ-HXUWFJFHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 381.55, ALogP 3.32, HBA 4, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(=O)NCc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: YBCFDDCJLZVHPZ-FQEVSTJZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 381.55, ALogP 3.32, HBA 4, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(C)(N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1ncc(C(C)(C)C)[nH]1
InChIKey: YBTFCKFWPYUXAL-ZEQRLZLVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.68, ALogP 4.5, HBA 4, HBD 3, PSA 104.11, QED 0.44
Compound (SMILES): CC(C)(O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1c1ncc(C(C)(C)C)[nH]1
InChIKey: GTLXMWPFDVGKTH-ZEQRLZLVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.66, ALogP 4.54, HBA 4, HBD 3, PSA 98.32, QED 0.44
Compound (SMILES): CC(=O)NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: KEEXCUUQRQNRNF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.58, ALogP 3.61, HBA 4, HBD 2, PSA 69.61, QED 0.55
Compound (SMILES): Cn1nnc(Cc2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: FGHKCRNDQSRICR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 502.6, ALogP 3.09, HBA 7, HBD 1, PSA 84.11, QED 0.42
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: SHVCHMGRIYXVAY-OAQYLSRUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: SHVCHMGRIYXVAY-NRFANRHFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: PHUWAMRFIHBBMJ-OALGXETFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 578.54, ALogP 6.23, HBA 4, HBD 3, PSA 104.11, QED 0.24
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LBNJAJROELGZBG-MRFFXTKBSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 488.42, ALogP 4.17, HBA 4, HBD 3, PSA 104.11, QED 0.48
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1
InChIKey: WAWSGWZTHJAPIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]CT from human 5-HT1B receptor expressed in human HeLa cells after 60 mins by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.47, ALogP 5.04, HBA 4, HBD 0, PSA 33.95, QED 0.49
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: BRJWVZQAVMCCBY-WVFSVQOHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.45, ALogP 4.56, HBA 4, HBD 3, PSA 104.11, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](NC(=O)C(C)(C)O)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: SGBMSKHAEMUDTC-WKMTVDICSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP by FRET in presence of 1% mouse serum albumin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 597.52, ALogP 6.4, HBA 4, HBD 3, PSA 98.32, QED 0.23
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4nnn(C)n4)cc32)CC1
InChIKey: VYGJNGJRTPHPPA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 392.53, ALogP 2.87, HBA 7, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4nnnn4C)cc32)CC1
InChIKey: NHCPMAKOQMYGRA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 392.53, ALogP 2.87, HBA 7, HBD 0, PSA 50.08, QED 0.67