lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.Cl
InChIKey: OEUXHEQHZAKEDL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 381.61, ALogP 6.21, HBA 3, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): COC(=O)c1ccc(CN2CCC(COCc3ccc(F)cc3)CC2)cc1.Cl
InChIKey: CUSWXDVRJPXMSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.45, ALogP 4.04, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): Cl.c1ccc(OCC2CCN(CC3CC3)CC2)nc1
InChIKey: SFZWCJIWHRPUPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 4667 nM (pChEMBL 5.329999923706055)
Descriptors: MW 246.35, ALogP 2.58, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC.Cl
InChIKey: WDJDYIUSDDVWKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(Cl)c3)c2cc1OC.Cl
InChIKey: HJAAVYKVKNFYNJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.79, ALogP 4.07, HBA 5, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)CN(CCCOc1ccc3c(=O)c4ccccc4oc3c1)CC2.Cl
InChIKey: PBZSXMKNXJMAQI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.51, ALogP 4.49, HBA 6, HBD 1, PSA 81.01, QED 0.34
Compound (SMILES): Cc1cnc(N2CCNCC2)c2nccn12.Cl
InChIKey: MOOXXYYCYZXDPV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 217.28, ALogP 0.45, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: FWMVNBKHOHXHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 340.43, ALogP 1.39, HBA 6, HBD 2, PSA 100.7, QED 0.8
Compound (SMILES): CC1CN=C(N)C1.Cl
InChIKey: HAGVBOVZONYHRE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): Cl.N=C(N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: HVLSJACRSUDQQE-ZSLVVFSXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 532.67, ALogP 2.93, HBA 4, HBD 5, PSA 144.17, QED 0.18
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4ccccc4)c3Cl)cccn2c1Br.Cl
InChIKey: YJKKRIRSLNQVII-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 591.29, ALogP 6.08, HBA 5, HBD 2, PSA 87.97, QED 0.27
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)nc4)c3Cl)c2n1.Cl.Cl.Cl
InChIKey: SLBQSIFRAAEDMQ-YKWNPSABSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 655.54, ALogP 6.26, HBA 7, HBD 2, PSA 126.41, QED 0.17
Compound (SMILES): CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: YJQJMFDMVCAOJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.47, ALogP 1.31, HBA 7, HBD 2, PSA 130.91, QED 0.73
Compound (SMILES): CCc1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: GGOHHNFWYIGOBB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.3, ALogP 0.7, HBA 5, HBD 1, PSA 45.46, QED 0.83
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
InChIKey: LQGCOIVXTVLRME-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.64, ALogP 6.52, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccccc2)c1.Cl
InChIKey: JVMWBZNMKNRAKZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase.
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 328.41, ALogP 3.31, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: MMCCMGUXUMXPLP-GKZDDVGUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 493.63, ALogP 2.45, HBA 4, HBD 4, PSA 128.38, QED 0.28
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)C1
InChIKey: BOTMTOGCESAVRG-KJIPLLCSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 530.65, ALogP 0.46, HBA 6, HBD 4, PSA 157.92, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NCC2CCCN(C(=N)N)C2)cc1.Cl
InChIKey: LHQIZYOETMQJDU-IZXOHAHPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.69, ALogP 2.41, HBA 5, HBD 5, PSA 157.48, QED 0.2
Compound (SMILES): Cc1cn2c(C)cnc2c(N2CCNCC2)n1.Cl
InChIKey: WXDSTWDUFMNSIY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 231.3, ALogP 0.76, HBA 5, HBD 1, PSA 45.46, QED 0.79
Compound (SMILES): Cl.N=C(N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)C1
InChIKey: GABHVXCZOGMISC-DYGXFQRLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 556.73, ALogP 2.39, HBA 5, HBD 4, PSA 148.69, QED 0.29
Compound (SMILES): Cl.Oc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CC(F)(F)C(F)(F)F)CC3
InChIKey: NPHXFGHJWTUJMQ-BTQNPOSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Dopamine receptor D2 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 385.33, ALogP 4.42, HBA 3, HBD 2, PSA 43.7, QED 0.59
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1.Cl
InChIKey: JTWLZCTZFMVEGR-JOFLZTHPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 636.78, ALogP 2.19, HBA 7, HBD 4, PSA 174.99, QED 0.13
Compound (SMILES): CCCCN(CC(=O)OCC)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1.Cl
InChIKey: QNWRLSADFXJZQJ-OWEKSZQWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 602.76, ALogP 1.79, HBA 7, HBD 4, PSA 174.99, QED 0.14
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.Cl
InChIKey: RJGFYDAIAYFTCT-WEMUQIOZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.53, ALogP 0, HBA 7, HBD 4, PSA 164, QED 0.19
Compound (SMILES): CCCNC(CCC(C)C)Cc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: KEDKERZKVKPTFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TIn vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.58, ALogP 5.66, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): CN(C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: CLGCSJTXPUOWIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 360.41, ALogP 0.53, HBA 7, HBD 2, PSA 130.91, QED 0.79
Compound (SMILES): Cl.NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LPTJMCBYFKBHCS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 353.55, ALogP 5.61, HBA 3, HBD 2, PSA 50.94, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cn1.Cl.Cl
InChIKey: BMCGLVCNVUMJNU-FCVAESPPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 660.36, ALogP 5.44, HBA 7, HBD 2, PSA 117.93, QED 0.23
Compound (SMILES): CCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC.Cl
InChIKey: KXZQLAXSOPBSRP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TIn vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.55, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): COc1ccc2c(c1)OC(CNCCCOc1cccc(N)c1)CC2.Cl
InChIKey: JSTYZJNYUIIGMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.44, ALogP 3.03, HBA 5, HBD 2, PSA 65.74, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)C(=O)NCC3CCCN(C(=N)N)C3)cc2)cc1.Cl
InChIKey: YXAJFJWFKVNPNC-VOLVODMDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 662.84, ALogP 3.56, HBA 6, HBD 5, PSA 174.55, QED 0.12
Compound (SMILES): Br.CC(C)(C)c1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1.O
InChIKey: JFDIJNQUVUVUIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.49, ALogP 4.68, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cl.Oc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)NCC3
InChIKey: POIHJFVPVYHGMS-UTONKHPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Dopamine receptor D2 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 253.3, ALogP 2.51, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): Br.CCCN(CCc1ccccc1)CCc1ccc(Cl)c(O)c1
InChIKey: BVCFFRSSCQKQLK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against [3H]spiperone in Rat Striatal membrane
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 317.86, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Dopamine receptor D2 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: PMWAJBNEYINHIL-VSXUDAEQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 426.61, ALogP 3.48, HBA 4, HBD 2, PSA 56.84, QED 0.66
Compound (SMILES): CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1.Cl
InChIKey: KCLIFHPTVWHVGF-GUTACTQSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 305.42, ALogP 4.22, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2.Cl
InChIKey: BFZAUYQGOHTKKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against acetylcholinesterase of human erythrocytes
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Cl.Cl.O=C(N[C@H](COCc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: CBVGGRGLWQUXHJ-JRXQBJQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 501.72, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): Cl.Clc1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: ZIGGGXSQGOKKRZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.81, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cl.NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: GRNINAGHVYRWAO-HLRBRJAUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 277.37, ALogP 3.62, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1.Cl.Cl
InChIKey: YHDHTHJQICAWHS-XGEBEWACSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 397.56, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1.Cl
InChIKey: LJBVKRYJJZQKGE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@@H]3CNCC[C@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: AJGOIOKVJLEJPW-RTDQFXPUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): COc1ccc([C@H](CN)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: BISDZXSPECCJOM-MOGJOVFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 263.38, ALogP 2.68, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): Cl.Fc1ccc(OCCC2CCN(Cc3ccccc3)CC2)cc1.O
InChIKey: ITCPQLZMPDGCBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 313.42, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl
InChIKey: PFCSZUCVSSSYTR-SJDTYFKWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 599.52, ALogP 6.91, HBA 5, HBD 2, PSA 85.25, QED 0.18
Compound (SMILES): Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: TUVTYRXODIEMQN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human Thromboxane A2 synthase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.48, ALogP 3.18, HBA 4, HBD 2, PSA 96.36, QED 0.59
Compound (SMILES): Br.CCCN(CCc1cccc(O)c1)CCc1ccc(Cl)c(O)c1
InChIKey: VDQIWKPCKYNYRZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against [3H]spiperone in Rat Striatal membrane
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 333.86, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): CC(C)N1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SHQIFENZRQKHGC-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Dopamine receptor D2 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2.Cl
InChIKey: GCNWIUCYFKDBJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against acetylcholinesterase of human erythrocytes
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): Cl.Cl.O=C(N[C@H](Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: BSEVZUGULPURMT-RLPANMPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 471.69, ALogP 4.75, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CC(C)(C)[C@H](O)[C@@H](CN)c1ccccc1.Cl
InChIKey: HBOXPGCKZVUQOF-ZVWHLABXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 207.32, ALogP 2.14, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2cccc(OC)c21.Cl
InChIKey: CCROEPPHGWWJMH-LTXLLRJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter labeled with [125 I]RTI-55
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COc1cc(OCC2CCN(CC3CC3)CC2)cc(OC)c1OC.Cl
InChIKey: HLHDATPGWZPYRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.44, ALogP 3.21, HBA 5, HBD 0, PSA 40.16, QED 0.73
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2cc(OC)c(OC)cc21.Cl
InChIKey: SYUQLBUUIUKGLO-XZQUYJRXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter labeled with [125 I]RTI-55
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.26, ALogP 4.81, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(NC(C)=O)c(COc3cccc4ccc(C)nc34)c2NC(C)=O)cn1.Cl.Cl
InChIKey: OKNGVPJVDLSNHV-CWQUOYFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 645.72, ALogP 5.51, HBA 8, HBD 4, PSA 156.34, QED 0.14
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: FVPCOGTXDAIQAF-MDUARIOGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.25
Compound (SMILES): Cl.Oc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CC1CC1)CC3
InChIKey: FBMBNGLPIIIJDV-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Dopamine receptor D2 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccc([C@H](CN(C)C)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: NTMVOPDZLWZAQO-APTPAJQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 291.44, ALogP 3.28, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Br.CCCN(CCc1ccc(O)cc1)CCc1ccc(Cl)c(O)c1
InChIKey: APVKUEQCIJVHTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against [3H]spiperone in Rat Striatal membrane
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.86, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: MNWXMHVTORLWFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 365.47, ALogP 3.97, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC(=O)OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: CQGQFKBWLUBQQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration was evaluated against Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.62, ALogP 5.1, HBA 7, HBD 0, PSA 64.55, QED 0.29
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1.Cl
InChIKey: MQAQKHCMPMBWIS-UKOKCHKQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): Cc1cc(C)c([C@H](O)[C@@H](CN)c2ccccc2)c(C)c1.Cl
InChIKey: BPTVMTODGGFNIG-KUGOCAJQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter
Measurement: Kd = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.39, ALogP 3.39, HBA 2, HBD 2, PSA 46.25, QED 0.89
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: AJGOIOKVJLEJPW-AUQVELQPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): Cl.c1ccc(-c2[nH]c(-c3ccccc3)c3c2CNC3)cc1
InChIKey: YPEAIPRBVGQJGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition against prostaglandin G/H synthase 1 from mouse resident macrophages
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.34, ALogP 3.95, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): Cl.Fc1ccc(COCC2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: BKVJVPRYNPTGFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 347.86, ALogP 4.91, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3)c2ccccc2)cc1
InChIKey: GDLQVQPDBALOHJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 327.86, ALogP 4.73, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C#CCNC1CCc2cccc(OC(=O)N(C)C)c21.Cl
InChIKey: LGODVFPWILAYBF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 2.1-4.1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.32, ALogP 1.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cl.Cl.O=C(NCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: XNAQPOYMGPGYAL-TXKGIAEHSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 188.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 732.97, ALogP 4.97, HBA 6, HBD 6, PSA 136.72, QED 0.15
Compound (SMILES): CC(C)NCC(O)CO/N=C1\CC2CCC1(C)C2(C)C.Cl
InChIKey: ASACNNKIYRNLIG-LSJACRKWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 282.43, ALogP 2.56, HBA 4, HBD 2, PSA 53.85, QED 0.74
Compound (SMILES): C#CCN(C)C1CCc2ccc(OC(=O)N(C)C)cc21.Cl
InChIKey: FWILGNWJTGABGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 29-44
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 272.35, ALogP 2.3, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)C2CCN(C)CC2)cc1.Cl
InChIKey: LWOSDVNDNOMPCD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.56, ALogP 4.65, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): COCC(O)CNC(C)(C)C.Cl
InChIKey: PHMUEMHLAAFQLX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 161.24, ALogP 0.38, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CN1CCC(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: ZNOCPDWBMYJQTK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in COS7 cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 291.39, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.Cl
InChIKey: CBYYAOPEHXAUHL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 312.33, ALogP 2.17, HBA 4, HBD 4, PSA 117.3, QED 0.3
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(CC)CCCC)cc21.Cl
InChIKey: ZZVNBOINQNKSOL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 1.19-6.10
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.43, ALogP 3.52, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN.Cl
InChIKey: FHKDPFGXJOPEQS-OUKLVGRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit monkey plasma renin by 50% using radio-immunoassay was determined
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 594.74, ALogP 3.67, HBA 6, HBD 4, PSA 139.62, QED 0.22
Compound (SMILES): Cl.Clc1cccc(C(OC2CC3CCC(C2)N3)c2ccccc2)c1
InChIKey: LDDBCEQGZZKDQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.86, ALogP 4.73, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cl.Cl.O=C(NCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZMESJUICBVABBL-ROPMNWSJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 718.94, ALogP 4.58, HBA 6, HBD 6, PSA 136.72, QED 0.16
Compound (SMILES): CC1CNCCN1S(=O)(=O)c1cccc2cnccc12.Cl.Cl
InChIKey: OARGPFMFRLLKPF-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 60119.8 nM (pChEMBL 4.21999979019165)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: KLDPYCRMHALRFQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 452.43, ALogP 7.3, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: XJHAJNWDZSAPNQ-UULHHVIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 428.53, ALogP 4.19, HBA 4, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): CCC1(C2=NCCN2)Cc2ccccc2O1.Cl
InChIKey: DWOIUCRHVWIHAH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 216.28, ALogP 1.77, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): CN(CCCCCNc1ccc(-c2ccccc2)nn1)Cc1ccccc1.Cl
InChIKey: FATRFAFFOORVNP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 360.51, ALogP 4.86, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3)c2ccc(Cl)cc2)cc1
InChIKey: IZVXZZFCJYXMKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in vitro in rat brain using [3H]citalopram as radioligand.
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 362.3, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: GMJSLABTEURMBF-CLSOAGJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 414.55, ALogP 4.08, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1.Cl
InChIKey: SUOYLFCIGPMWOT-CFNCMALJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity against Cholecystokinin type B receptor from guinea pig cortex using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 26.75 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.57, ALogP 3.99, HBA 4, HBD 2, PSA 77.04, QED 0.73
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccccc2CC[C@@H]1N1CCCC1.Cl
InChIKey: KDIJINBLWNXXEE-IUQUCOCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for the binding affinity to mu opioid receptor
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 417.38, ALogP 5.15, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Cl.Cl.O=C(NCCCCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: HQHRGZPCFHTZJJ-ZCCFFZJASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 789.08, ALogP 6.53, HBA 6, HBD 6, PSA 136.72, QED 0.1
Compound (SMILES): CN(C(=O)Cc1ccccc1N)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: MVVCJIVSQDJOOR-VKLKMBQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity to mu opioid receptor determined in the presence of [3H]- PL 017 using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 353.47, ALogP 2.08, HBA 4, HBD 2, PSA 69.8, QED 0.78
Compound (SMILES): Br.Oc1cc2c(cc1Cl)CCNCC2c1ccccc1
InChIKey: XSWVQBLZJAURQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2 from pig anterior pituitary tissue
Measurement: Ki = 1374 nM (pChEMBL 5.860000133514404)
Descriptors: MW 273.76, ALogP 3.32, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): CN(C(=O)COc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SLYFITKBNVBOIW-JAXOOIEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 385.34, ALogP 4.24, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCCC1.Cl
InChIKey: AIMUWHRXBWHERH-GZJHNZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.56, ALogP 4.7, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCCCCC1.Cl
InChIKey: GEKRYSPMPQSBDB-GZJHNZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 461.86, ALogP 6.06, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): Br.COc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: RZBWEABVSPBQMN-DSJAQNLYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C(=O)COc1ccccc1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: YSBFTVWCIQTGEP-JAXOOIEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 2.93, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: JJUYFMNYPDZOBN-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.47, ALogP 3.84, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): Cc1ccc(SCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIKey: RMIUGOSLJCFVED-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia cell 5-lipoxygenase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 303.45, ALogP 4.75, HBA 2, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)N1CCN(C)CC1)NC(=O)c1ccc2ccccc2c1.Cl
InChIKey: UXNXSJKAZAIVRR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor of guinea pig brain cortex
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 522.73, ALogP 4.7, HBA 4, HBD 1, PSA 72.96, QED 0.37
Compound (SMILES): CN1CCN(C(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1.Cl
InChIKey: FXORBQJCRPUVDJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for its activity to inhibit the specific binding of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 523.51, ALogP 3.83, HBA 4, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): C=CCN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIKey: NBQIMFHLPLISPS-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.54, ALogP 4.33, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN(C(=O)CCc1c[nH]c2ccccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: POLVJHNBMYOOPF-MUCZFFFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.51, ALogP 3.97, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCCCCC1.Cl
InChIKey: MOQKXMOKVXEQAG-MUCZFFFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 368.52, ALogP 4.62, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): CN(C(=O)COc1cc(Cl)c(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SPNDCSVYJRMPAJ-GBNZRNLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.78, ALogP 4.89, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): C#CCN(C)C1CCc2cccc(OC(=O)N(C)CC)c21.Cl
InChIKey: GMBDCYHMAUQSQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 49-86
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Br.CCCN(CCC)[C@H]1CCc2cccc(O)c2C1
InChIKey: BATPBOZTBNNDLN-UQKRIMTDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in Sprague-Dawley rat brain cortex homogenates after 30 mins
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl
InChIKey: XTJHGZGYMGNQDZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 29.6-110
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 300.4, ALogP 3.13, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CC1=CC2CC(C1)Cc1nc3ccccc3c(N)c12.Cl
InChIKey: GAAVUXYBLPGPAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against acetylcholinesterase of human erythrocytes
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.Cl
InChIKey: XMXUDKUDGCGBCB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 327.34, ALogP 2.39, HBA 5, HBD 3, PSA 114.5, QED 0.34
Compound (SMILES): C#CCNC1CCc2c(Cl)cc(OC(=O)N(C)CCC)cc21.Cl
InChIKey: GTAWBRXENVSNIF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 18-59
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 320.82, ALogP 3.39, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.Cl
InChIKey: PTZZTYPWVAPNFP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 313.31, ALogP 2, HBA 5, HBD 3, PSA 114.5, QED 0.34