lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cccc(NC(=O)CCl)c1)c1ccccc1
InChIKey: MBLYTRTVVBPGLQ-WENCNXQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 547.06, ALogP 5.45, HBA 4, HBD 4, PSA 112.32, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cccc(NS(C)(=O)=O)c1)c1ccccc1
InChIKey: UNGJRWQXFMCGEL-AFJIDDCJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 548.67, ALogP 4.64, HBA 5, HBD 4, PSA 129.39, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: IXMOCJVKYIUCEJ-WRKOCOQLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 560.69, ALogP 4.21, HBA 6, HBD 5, PSA 128.12, QED 0.25
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cc(S(=O)(=O)C(F)F)ccc3s2)cc1
InChIKey: RHEUOECXBAKPTK-XVYJZYCRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 645.75, ALogP 5.06, HBA 7, HBD 1, PSA 119.99, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1)C(=O)O
InChIKey: BKSIKSJVVZGDPT-XIFFEERXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.75, ALogP 6.81, HBA 6, HBD 3, PSA 96.25, QED 0.14
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2CCCCc1ccc(N=C=S)cc1
InChIKey: MIAOJBAWGZZMRM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caudate putamen
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 469.05, ALogP 6.21, HBA 5, HBD 0, PSA 41.9, QED 0.2
Compound (SMILES): C[C@H]1CN(CC2CCCCC2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: GQXQLDRIIXCBGN-HRAATJIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 328.5, ALogP 3.97, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): C=CCOc1ccc2cccc(CCNC(=O)CC)c2c1
InChIKey: ILVAJXKYVTYTGU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 283.37, ALogP 3.47, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CNC(=O)NCCc1cccc2ccc(OC)cc12
InChIKey: CJFKHDLCNSSSQS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 258.32, ALogP 2.32, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): O=c1c2c(oc(O)c1C(C1CC1)C1CC1)C(Cc1ccccc1)CCCCCC2
InChIKey: VABWXOYBBPABBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.54, ALogP 6.08, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): C[S+]([O-])c1ccc(C(Nc2nccs2)C(=O)c2ccc(F)cc2)cc1
InChIKey: QGDUYZMBLKACFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2 in sf-9 cells by spectrophotometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.46, ALogP 4.06, HBA 5, HBD 1, PSA 65.05, QED 0.52
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccc(C)cc1
InChIKey: BBPHSCYBCPQBRH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 305.42, ALogP 4.88, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccccc1C
InChIKey: ABARJWHHNCOEQT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 305.42, ALogP 4.88, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 10750 nM (pChEMBL 4.96999979019165)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3c(F)cccc3F)oc(=O)c12
InChIKey: HFBNSXQEZGUXGE-FGEFZZPRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.38, ALogP 3.73, HBA 5, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NC(C)(C)Cc2ccccc2)c1=O
InChIKey: GFWVZRBBUJMRSI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 434.54, ALogP 2.59, HBA 7, HBD 3, PSA 114.93, QED 0.5
Compound (SMILES): COc1ccc2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)nc2c1
InChIKey: VOJYJZGUVCOBFD-ZMSGJQCASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 561.71, ALogP 5.08, HBA 6, HBD 1, PSA 95.08, QED 0.47
Compound (SMILES): CN1C2CCC1C(C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1)C(c1ccc(Cl)cc1)C2
InChIKey: PFEYQHAJVMQAQQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caudate putamen
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 550.83, ALogP 6.24, HBA 4, HBD 0, PSA 78.3, QED 0.14
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1nccs1
InChIKey: DCTIZVFKPUZNEA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 298.41, ALogP 4.03, HBA 4, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(N[C@@H](C)Cc2ccccc2)c1=O
InChIKey: CSUUJQTUQNIXIU-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.52, ALogP 2.2, HBA 7, HBD 3, PSA 114.93, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: MFANLYVPLJWIPP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): CCc1cnc([C@@H]2Cc3ccccc3N2C(=O)CN)s1
InChIKey: SZRWPNPMZJLCQM-ZDUSSCGKSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 287.39, ALogP 2.29, HBA 4, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): CCC(N)C(=O)N1c2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIKey: HXHUQJQWCYKPDY-RUINGEJQSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.4, ALogP 2.93, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): COc1c[nH]c2nc(-c3ccccc3)c(CCNC(C)=O)c-2c1
InChIKey: DXYPUTBSRFNDDU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 309.37, ALogP 2.87, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): COc1c[nH]c2ncc(CCNC(C)=O)c-2c1
InChIKey: COGBYVKHQGKYBA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 233.27, ALogP 1.2, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CC(=O)NCCn1ccc2cccnc21
InChIKey: KIFSTMDEBSSMOS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 203.25, ALogP 1.17, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(N[C@H](C)Cc2ccccc2)c1=O
InChIKey: CSUUJQTUQNIXIU-OAHLLOKOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 420.52, ALogP 2.2, HBA 7, HBD 3, PSA 114.93, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)c(OC)c1
InChIKey: SSDJNESHQBSBBC-UXBLZVDNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(COC(=O)N[C@](C)(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)c2ccccc2)c1
InChIKey: PFGRJJDPSAEIIG-WENCNXQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 512.61, ALogP 5.23, HBA 4, HBD 4, PSA 112.32, QED 0.25
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: KWKRFFSOCHKOSI-HTAPYJJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 336.48, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(F)cc2F)c(OC)c1
InChIKey: BSBQFSHOSLNJAB-XBXARRHUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.29, ALogP 3.88, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccco1
InChIKey: GOZODOHXYHQNFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 281.36, ALogP 4.16, HBA 3, HBD 1, PSA 34.4, QED 0.74
Compound (SMILES): CCCc1n[nH]c([C@@H]2Cc3ccccc3N2C(=O)CN)n1
InChIKey: FENRGZAPRIIAIR-LBPRGKRZSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.35, HBA 4, HBD 2, PSA 87.9, QED 0.89
Compound (SMILES): C[C@H](N)C(=O)N1c2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIKey: CZLMIZVEIHUJMW-ZBEGNZNMSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.37, ALogP 2.54, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): COc1ccc2occ(CCNC(=O)CBr)c2c1
InChIKey: TWGRIJOXZHKWMC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.16, ALogP 2.5, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): C=CCOc1ccc2occ(CCNC(C)=O)c2c1
InChIKey: MTDSJIAXVFDZSS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 259.3, ALogP 2.68, HBA 3, HBD 1, PSA 51.47, QED 0.81
Compound (SMILES): CCC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12
InChIKey: ITDUWLWLANXIAE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.42, ALogP 4.1, HBA 3, HBD 1, PSA 51.47, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cccnc3s2)cc1
InChIKey: HAASVDOAMZVHJP-KEIZBESESA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 532.67, ALogP 4.46, HBA 6, HBD 1, PSA 98.74, QED 0.53
Compound (SMILES): COc1ccc(COC(=O)N[C@](C)(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)c2ccccc2)cc1
InChIKey: DDPVLRKXRZEBCR-AFJIDDCJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.58, ALogP 5.28, HBA 4, HBD 3, PSA 92.45, QED 0.3
Compound (SMILES): O=C1CCC(c2ccc(Nc3ccncc3)cc2)=NN1
InChIKey: XEBRQQXYWHMEQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 266.3, ALogP 2.44, HBA 4, HBD 2, PSA 66.38, QED 0.9
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCC(c1ccccc1)c1ccccc1)C2
InChIKey: CLBREHDDXLKGOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 464.54, ALogP 4.05, HBA 5, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIKey: NRBVOOUZUSJEKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 359.39, ALogP 5.59, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): CC(=O)NCCCc1cccc2c1SCCO2
InChIKey: LJDISWXEJRVNQV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 251.35, ALogP 2.24, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(=O)NCCc1cccc2c1OCCO2
InChIKey: NBHLKHCKPPTWFN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 221.26, ALogP 1.14, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): COc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2n1
InChIKey: CHMFMINHSDVAEL-WLZNGNGHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 562.7, ALogP 4.47, HBA 7, HBD 1, PSA 107.97, QED 0.49
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)/C=C/C1=O)[C@H](C)C[C@@H]2OC
InChIKey: FAAQOZGECBNKHR-XXKAORNOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity against human FK506 binding protein 12
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 774, ALogP 5.28, HBA 11, HBD 2, PSA 158.13, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccc(F)cc1F)c1ccccc1
InChIKey: WTFRDKBVNOFYKZ-XDBZFTIUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 491.54, ALogP 5.55, HBA 3, HBD 3, PSA 83.22, QED 0.3
Compound (SMILES): CC(=O)NC1COc2cc3c(cc2C1)OCCO3
InChIKey: SRFXVRNFHNICRI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 0.9, HBA 4, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): COc1ccc2cc(C(=O)c3ccccc3)cc(CCNC(C)=O)c2c1
InChIKey: XIEFMYDVCYTPLW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 347.41, ALogP 3.76, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCCOc1ccc2cccc(CCNC(=O)CC)c2c1
InChIKey: JCHRZVOQDXWYNW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 285.39, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): c1ccc(-c2nc3cc(-n4ccnc4)ccc3[nH]2)nc1
InChIKey: JEWVUZWRPYNJEE-UHFFFAOYSA-N
Target: Core-binding factor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13951
Assay: FRET Assay: We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the Runt domain). We fused the green fluorescent protein derivative Cerulean to the N-terminus of the Runt domain and the green fluorescent protein derivative Venus to the N-terminus of CBFβ-SMMHC (as well as to CBFβ (Gorczynski, Grembecka et al. 2007)). The ratio of the emission intensities at 525 nm and 474 nm, measured after excitation at 433 nm, was used as the readout in this assay. The dynamic range for the FRET assay was determined by adding a 30-fold excess of untagged CBFβ-SMMHC (or CBFβ in the case of CBFβ Runt domain binding) to the assay and the associated change in the FRET ratio was defined as 100% inhibition.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 261.29, ALogP 2.81, HBA 4, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CSCC1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: GTFAYBYNVBFSTA-ADUPEVMXSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 520.66, ALogP 0.76, HBA 7, HBD 4, PSA 169.21, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2cn1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DYSLHGMSDRIZSK-VVEOOMTGSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1104.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NNQWIQOBBYNNFV-QRZYSCAJSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1097.29
Compound (SMILES): O=C(O)C(=O)Nc1cscc1C(=O)O
InChIKey: DXXVPXUZWMHWQJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human Protein-tyrosine phosphatase 1B (PTP1B) using p-nitrophenyl phosphate substrate at pH 5.5;ND is not determined
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 215.19, ALogP 0.47, HBA 4, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): O=C(O)C(=O)Nc1ccccc1C(=O)O
InChIKey: QBYNNSFEMMNINN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 209.16, ALogP 0.41, HBA 3, HBD 3, PSA 103.7, QED 0.61
Compound (SMILES): Cc1ccc(COC(=O)N[C@](C)(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)c2ccccc2)c(F)c1
InChIKey: UKNNCAVVVDVTHP-AFJIDDCJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.58, ALogP 5.72, HBA 3, HBD 3, PSA 83.22, QED 0.3
Compound (SMILES): CC(=O)NCCCCOc1cccc2c1OCCO2
InChIKey: RMZDKGVCIQKVJK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.31, ALogP 1.75, HBA 4, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): CNC(=O)CCc1cccc2c1S(=O)(=O)CCO2
InChIKey: QRWHZAIQTIOWSL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.32, ALogP 0.53, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1
InChIKey: SIPIMPITDGVGQS-BJMVGYQFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nccs2)cc1
InChIKey: KYYUTAKLMZOFJH-LRGNLBRXSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.62, ALogP 3.92, HBA 5, HBD 1, PSA 85.85, QED 0.72
Compound (SMILES): C=CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: GRVFBUGOGFXMHS-XMPWMCGHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 494.63, ALogP 3.84, HBA 5, HBD 4, PSA 107.89, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: DSHYGKAKVRNSRB-QSAPEBAKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 576.69, ALogP 5.34, HBA 7, HBD 4, PSA 146.55, QED 0.28
Compound (SMILES): Nc1ccccc1Nc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: NHRMPDKSXMUOQJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIKey: TWCXESMTCZCHJY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 325.73, ALogP 2.79, HBA 4, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccc(F)cc2)sc1C(=O)O
InChIKey: ANZZTIRXJBCONR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.27, ALogP 2.28, HBA 4, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC1(Cc2ccccc2)CCCN(C2c3ccccc3C[C@@H]2O)C1=O
InChIKey: JCBSYLDJTOWQCS-BHEAHKBKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 584.76, ALogP 5.38, HBA 5, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: PUSXAFWVXFYXRA-BZSNNMDCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.59, ALogP 0.35, HBA 6, HBD 5, PSA 189.44, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1c2ccccc2cc2ccccc12)c1ccccc1
InChIKey: FDRLKINZOIUIDP-XAIPSOGISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 555.68, ALogP 7.58, HBA 3, HBD 3, PSA 83.22, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccc(CNC(=O)OC(C)(C)C)cc1)c1ccccc1
InChIKey: UEGZTLOHEMEPKH-OHWKKVTOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 584.72, ALogP 6.3, HBA 5, HBD 4, PSA 121.55, QED 0.17
Compound (SMILES): COC(=O)c1ccc(COC(=O)N[C@](C)(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)c2ccccc2)cc1
InChIKey: OYVUMDLWECZFFM-WENCNXQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 513.59, ALogP 5.06, HBA 5, HBD 3, PSA 109.52, QED 0.27
Compound (SMILES): CC(=O)OCC(=O)N1C(=O)[C@@H](C)[C@H]2C(C(=O)OCc3ccccc3)CC[C@@H]21
InChIKey: YXLUQTGVMFPKKJ-KEHQXNKLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Tested for protease activity against protease, activity is expressed as IC50 (uM).
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.41, ALogP 1.69, HBA 6, HBD 0, PSA 89.98, QED 0.73
Compound (SMILES): CC(=O)NCCc1c[nH]c2ncccc12
InChIKey: FRJKAHZZERCEGT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.25, ALogP 1.24, HBA 2, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): CC(=O)OCC(=O)N1C(=O)[C@H](C)[C@H]2C(C(=O)OCc3ccccc3)CC[C@@H]21
InChIKey: YXLUQTGVMFPKKJ-IXDVWKHKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for inhibitory activity against Thrombin.
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 373.41, ALogP 1.69, HBA 6, HBD 0, PSA 89.98, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)c1
InChIKey: NBRRTSLBDFQULB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.31, ALogP 2.15, HBA 5, HBD 3, PSA 112.93, QED 0.74
Compound (SMILES): COc1ccc(CCNC2CCCC(C(C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC
InChIKey: DUNPNGZZOYBONZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of (-)-[3H]- D-888 binding to L-type calcium channels in kitten heart ventricle membranes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 480.65, ALogP 5.53, HBA 6, HBD 1, PSA 72.74, QED 0.46
Compound (SMILES): COc1cnc2c(c1)c(CCNC(C)=O)cn2C
InChIKey: IQJLGBNWVABMSW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 247.3, ALogP 1.26, HBA 4, HBD 1, PSA 56.15, QED 0.88
Compound (SMILES): COc1cnc2c(c1)c(CCNC(=O)C1CC1)cn2C
InChIKey: LOHUAYQPZOBSEF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.34, ALogP 1.65, HBA 4, HBD 1, PSA 56.15, QED 0.9
Compound (SMILES): O=C(O)C(=O)Nc1cc2[nH]ccc2cc1C(=O)O
InChIKey: AHWMERGBWWROMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.19, ALogP 0.89, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AUSJXMRLUSRLRP-PAWHMVCQSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 519.6, ALogP 4.37, HBA 5, HBD 1, PSA 116.1, QED 0.47
Compound (SMILES): CCCc1[nH]c([C@@H]2Cc3ccccc3N2C(=O)CN)nc1C(=O)NCC(=O)OC
InChIKey: NBAJFCLHQDLSIK-HNNXBMFYSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 399.45, ALogP 0.85, HBA 6, HBD 3, PSA 130.41, QED 0.59
Compound (SMILES): CCCc1[nH]c([C@@H]2Cc3ccccc3N2C(=O)CN)nc1C(N)=O
InChIKey: HRYZWNHOAMXVCU-ZDUSSCGKSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.39, ALogP 1.05, HBA 4, HBD 3, PSA 118.1, QED 0.76
Compound (SMILES): CC(C)Cc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: CBJMZUHIPHEMBH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 347.39, ALogP 3.33, HBA 4, HBD 3, PSA 103.7, QED 0.72
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccc(-c3ccccc3)cc1)C2
InChIKey: OZDQHYCOGCUVHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.52, ALogP 3.74, HBA 5, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): CC(=O)NCCN1CCc2cccnc21
InChIKey: YMSYCUDIEJSKHY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.26, ALogP 0.58, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2cccc([N+](=O)[O-])c2)sc1C(=O)O
InChIKey: DSXQEBLHPSPYIO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 336.28, ALogP 2.04, HBA 6, HBD 3, PSA 146.84, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc(F)ccc1F)c1ccccc1
InChIKey: WXHFTAZCGZBMLD-XDBZFTIUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 491.54, ALogP 5.55, HBA 3, HBD 3, PSA 83.22, QED 0.3
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc(CO)cc3s2)cc1
InChIKey: GNRQHNOSFCMCFD-ZMSGJQCASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 561.71, ALogP 4.56, HBA 6, HBD 2, PSA 106.08, QED 0.48
Compound (SMILES): O=C(O)C(=O)Nc1ccc(-c2ccccc2)cc1C(=O)O
InChIKey: XJCFHDSWTDSVGP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.25, ALogP 2.07, HBA 3, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O
InChIKey: SHSWHSQPJKMCPN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human PTP1B (Protein Tyrosine phosphatase 1B) using p-nitrophenyl phosphate substrate at pH 5.5
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.05, ALogP 1.01, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccccn1)C2
InChIKey: RYJQIVLCRVQLAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 361.38, ALogP 1.42, HBA 6, HBD 3, PSA 119.83, QED 0.7
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccc3ccccc3c1)C2
InChIKey: JWORINCXTMNUAT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant Protein-tyrosine phosphatase 1B.
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 410.45, ALogP 3.18, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SEBSJLNQDQWMLK-ARGXZMAYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1098.34
Compound (SMILES): CC(C)[C@H](NC[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: INSNWWDNVHAHMZ-YRAQHXCUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1067.31
Compound (SMILES): CC(=O)NCCc1coc2ccc(OCC(=O)O)cc12
InChIKey: OGUDUCNKGLBPGP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.28, ALogP 1.57, HBA 4, HBD 2, PSA 88.77, QED 0.84
Compound (SMILES): CCOc1ccc2occ(CCNC(C)=O)c2c1
InChIKey: ZZHUOEGBDQPYPV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 247.29, ALogP 2.51, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): O=C(O)COc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1
InChIKey: DSHXXRDRZCJYQW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.32, ALogP 1.6, HBA 6, HBD 4, PSA 150.23, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1C=CC[C@@H]1O
InChIKey: AENNKGPSWPTNCT-OIJLGNSKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 494.63, ALogP 3.54, HBA 5, HBD 4, PSA 107.89, QED 0.38
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1F)c1ccccc1
InChIKey: PGTSDQJJQFGOEU-HMILPKGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 473.55, ALogP 5.41, HBA 3, HBD 3, PSA 83.22, QED 0.32
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(Nc3ccccc3)c3cc(NC(=O)CCN4CCCC4)ccc3nc2c1
InChIKey: ZNKVPVOXPBSQNP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 550.71, ALogP 5.98, HBA 6, HBD 3, PSA 89.6, QED 0.21
Compound (SMILES): Nc1ccccc1Nc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2ccc(NC(=O)CCN3CCCC3)cc12
InChIKey: KOHPNGIGRYIEPJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RQKNFITTYZAZCF-LFYBBSHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 297.31, ALogP 3.89, HBA 4, HBD 0, PSA 69.44, QED 0.35
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2C(C)(C)C2(C)C)cc1
InChIKey: JYHIHYKJUURNQR-FDTGPBLFSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.69, ALogP 4.46, HBA 4, HBD 1, PSA 90.03, QED 0.59
Compound (SMILES): COc1cccc(CN2CCc3c(sc(NC(=O)C(=O)O)c3C(=O)O)C2)c1
InChIKey: CEOJCMQCQZMARJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.42, ALogP 2.04, HBA 6, HBD 3, PSA 116.17, QED 0.67
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: GXMSRBAIJDKESQ-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 487.62, ALogP 2.35, HBA 5, HBD 0, PSA 95.07, QED 0.59
Compound (SMILES): CC(C)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2C(=O)C1CC1
InChIKey: BRJCBFZKZROQMC-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 466.58, ALogP 3.19, HBA 4, HBD 1, PSA 90.03, QED 0.69
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VCKVLWJRJQKJIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)[C@@H]2[C@H](C)[C@@H]2C)cc1
InChIKey: JAKUIQCTPLJMHE-XJYWMWMZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.64, ALogP 3.68, HBA 4, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIKey: PIILXUAHZDRSNN-VGOFMYFVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.38, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.59