lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(OC(CC2CCNCC2)c2ccccc2)cc1
InChIKey: UYEIFSRCFKHRRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 139.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.39, ALogP 4.34, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: BCXQZFAVVLDMBN-XJUMNFRESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1120.36
Compound (SMILES): CCCCCC[Se](=O)(=O)CC(=O)C(F)(F)F
InChIKey: QWLJZMGMBXLORJ-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 307.17
Compound (SMILES): CCCCCC[Se](=O)CC(=O)C(F)(F)F
InChIKey: QTOSDEKHSYHUAT-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 291.17
Compound (SMILES): COc1cc2c(cc1OC)C(c1cnc(N)nc1N)CC2
InChIKey: IALMCSJIMLUGHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Neisseria gonorrhoeae dihydrofolate reductase at 10e8 M
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 286.33, ALogP 1.74, HBA 6, HBD 2, PSA 96.28, QED 0.89
Compound (SMILES): CCCCCC[Se]CC(=O)C(F)(F)F
InChIKey: BMOVRSNYGHMRBE-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 275.17
Compound (SMILES): CCN1CCC2(c3cccc(O)c3)CCCC[C@H]2C1
InChIKey: YQPOELIMUODHMD-MYJWUSKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(O)/C=C/C(=O)O.O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: QPVIISQNMLAMGQ-ZCMIJKFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): N#Cc1ccc(OC(CC2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: VWROIWGESBEGLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.4, ALogP 4.21, HBA 3, HBD 1, PSA 45.05, QED 0.9
Compound (SMILES): Fc1ccc(OC(CC2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: LGLKNMBBSVRICE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 193.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 317.38, ALogP 4.47, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCCCCCSCC(=O)C(F)(F)F
InChIKey: JKYLDTTWQQEIHX-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 228.28, ALogP 3.43, HBA 2, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: SRWRECPRSPQRGZ-SLMGJGRXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1230.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: UEWVQOCQZFYTBW-HXUWFJFHSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.59, ALogP 6.08, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): C[C@H](O)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: CBJIXHCUKSYHAE-UTOQZODRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 354.49, ALogP 2.79, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): Fc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: LMQZPTBDMFOAIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1
InChIKey: SJPZXDLVLGJNJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacing [3H]WB-4101 from rat hippocampus
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 452.64, ALogP 4.43, HBA 5, HBD 0, PSA 40.95, QED 0.62
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): O=C(COc1ccc([C@H]2CCNC[C@@H]2OCc2ccc(Br)cc2)cc1)c1ccc2ccccc2c1
InChIKey: NUIOTLSXESKUAC-DGPALRBDSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against porcine pepsin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.46, ALogP 6.53, HBA 4, HBD 1, PSA 47.56, QED 0.26
Compound (SMILES): Brc1ccc(CO[C@H]2CNCC[C@@H]2c2ccccc2)cc1
InChIKey: KPJJSCYZYKQOFN-MSOLQXFVSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against porcine pepsin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.27, ALogP 4.11, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2SCC1
InChIKey: PSDGROBAPRJBMD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibition in guinea pig PMNs was determined based on LTB4 production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.42, ALogP 4.13, HBA 4, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: GWXNFOIUHHZIIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.37, ALogP 4.83, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: FRRHAEYBCSZQBN-KOMWQOKNSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1282.56
Compound (SMILES): C=C/C=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: ZLFZRFFZFFSSEP-ZCGXPFLDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of solubilized and partially purified pig liver Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.59, ALogP 7.87, HBA 1, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): C=CC(CCC=C(C)C)CCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: UUGQMKYXGCLAAV-QPLQFNRHSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of solubilized and partially purified pig liver Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 440.76, ALogP 10.06, HBA 1, HBD 0, PSA 12.53, QED 0.12
Compound (SMILES): C=CCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: KKPVZFWZUKNIDR-RVXWWGNGSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of solubilized and partially purified pig liver Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.56, ALogP 7.31, HBA 1, HBD 0, PSA 12.53, QED 0.21
Compound (SMILES): Fc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: LTJYRADDZMINOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: TZHLJHGNWLZCFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.82, ALogP 4.46, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): C=C/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)CC=C(C)C
InChIKey: IQVZGUNZGFTGLM-GVNHVRHJSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of solubilized and partially purified pig liver Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 424.71, ALogP 9.59, HBA 1, HBD 0, PSA 12.53, QED 0.11
Compound (SMILES): C=C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)CCC=C(C)C
InChIKey: ATMHMBRPCUZUGJ-ZTLBWEBKSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of solubilized and partially purified pig liver Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.74, ALogP 9.98, HBA 1, HBD 0, PSA 12.53, QED 0.1
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FRRHAEYBCSZQBN-FCDSTRJXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1282.56
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CAZXDBJBVRZERN-ZLOGYFEASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1230.26
Compound (SMILES): O=C(O)/C=C/C(=O)O.OC(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CNFYHVDKFWVFIX-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): c1ccc(-c2ccccc2OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: FLGYYSHYPROZJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: Ki = 149.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 343.47, ALogP 5.47, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C)cc(C)n2)cc1
InChIKey: NNAVAMMYZQKISQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 270.33, ALogP 3.35, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(O)/C=C/C(=O)O.O[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: CEZFGNGNTWIPND-ZKZUTQDZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 430.59, ALogP 4.01, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC[C@H]2C1
InChIKey: ZMMPBZMELZHMIT-LBAUFKAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 245.37, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C=C/C=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: ZLFZRFFZFFSSEP-MBBSHWBZSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of solubilized and partially purified pig liver Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.59, ALogP 7.87, HBA 1, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): C=C/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)CCC=C(C)C
InChIKey: ATMHMBRPCUZUGJ-WVFMSAHCSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of solubilized and partially purified pig liver Oxidosqualene-lanosterol cyclase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.74, ALogP 9.98, HBA 1, HBD 0, PSA 12.53, QED 0.1
Compound (SMILES): Clc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: LURXNRSWKKLLDE-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417, ALogP 5.72, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): CCc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: VAIWZWZRCSJKTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacing [3H]WB-4101 from rat hippocampus
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.56, ALogP 3.42, HBA 4, HBD 0, PSA 31.72, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CNFYHVDKFWVFIX-ZCMIJKFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): O=C(O)/C=C/C(=O)O.O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: CEZFGNGNTWIPND-ZCMIJKFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 430.59, ALogP 4.01, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC1=O
InChIKey: SRWRECPRSPQRGZ-ZLOGYFEASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1230.26
Compound (SMILES): CCOC(=O)CS(=O)(=O)N(Cc1cccc(-c2cccc(C(=N)N)c2)c1)c1ccc(OC2CCN(C(C)=N)CC2)cc1
InChIKey: UJQWCBQYZMZVED-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 591.73, ALogP 4.38, HBA 7, HBD 3, PSA 149.87, QED 0.17
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4s3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: WOTDACOLCVTNCC-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 543.67, ALogP 3.45, HBA 7, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): CCOC(=O)CS(=O)(=O)N(Cc1cc2cc(C(=N)N)ccc2s1)c1ccc(OC2CCN(C(C)=N)CC2)cc1
InChIKey: FAISDMZUGCBUBT-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 571.73, ALogP 3.93, HBA 8, HBD 3, PSA 149.87, QED 0.19
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc2ccc(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)cc2o1
InChIKey: JUSOMMXOAWTGPZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human Steroid 5-alpha-reductase type 2 in COS-1 cells was determined
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 541.55, ALogP 7.14, HBA 4, HBD 2, PSA 88.77, QED 0.18
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@H](CSc1ccc(Cc2ccccc2)cc1)CC(=O)O
InChIKey: GNHFIABSJRZERZ-IWXKUNQBSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.65, ALogP 6.25, HBA 3, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): C=CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: GRLFBRDQKPDQLW-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 372.46, ALogP 3.87, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): CCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: CERMMWURJWEJSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacing [3H]WB-4101 from rat hippocampus
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.62, ALogP 4.04, HBA 5, HBD 0, PSA 40.95, QED 0.62
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UBXOOTKAVKDGCQ-ZLOGYFEASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1120.36
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UBXOOTKAVKDGCQ-SLMGJGRXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1120.36
Compound (SMILES): Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)ccc1CN1CCCCC1=O
InChIKey: MCPAGVLBVBGILQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacing [3H]WB-4101 from rat hippocampus
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 400.95, ALogP 3.51, HBA 4, HBD 0, PSA 31.72, QED 0.77
Compound (SMILES): CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: OWUJELGBKFHEBZ-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.48, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: JBOHFIYDAWNKLQ-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.45, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UVSWJEYTOINXPF-SLMGJGRXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1119.38
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)[nH]2)CC1
InChIKey: DYGXCHMXCOSULO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by displacing [3H]WB-4101 from rat hippocampus
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 410.56, ALogP 3.64, HBA 4, HBD 1, PSA 51.81, QED 0.76
Compound (SMILES): CC(=O)N(C)C1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: DZOJBGLFWINFBF-UMSFTDKQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 606.64, ALogP 7.42, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): Fc1cccc(OC(c2cccc(F)c2)C2CCNCC2)c1
InChIKey: STYXBCSSCAAJQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(=O)N1CC[N+](C)(C)CC1
InChIKey: MSBLMBWXUVQCDY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 157.24, ALogP -0.08, HBA 1, HBD 0, PSA 20.31, QED 0.45
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: CAZXDBJBVRZERN-SLMGJGRXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1230.26
Compound (SMILES): CCCCCCCCC(=O)C(F)(F)F
InChIKey: OQHGRUHRHLFMBX-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 210.24, ALogP 3.87, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCCCCCCCC(=O)C(F)F
InChIKey: KBTBQKNTXFVGSP-UHFFFAOYSA-N
Target: Acylcarnitine hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WG0
Assay: Inhibition of carboxylesterase in murine liver microsomes.
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 192.25, ALogP 3.57, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QCSMGOCTDJAWRQ-BTJKTKAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@H](CCC(=O)O)CSc1ccc2ccccc2c1
InChIKey: PLKZQOUEMBHADV-VQKOGROQSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was tested for in vitro activity against S-phospholipase A2 (s-PLA2) isolated from human platelets
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.61, ALogP 6.2, HBA 3, HBD 2, PSA 66.4, QED 0.21
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@@H](CCC(=O)O)CSc1ccc2ccccc2c1
InChIKey: PLKZQOUEMBHADV-DORXLWPQSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 427.61, ALogP 6.2, HBA 3, HBD 2, PSA 66.4, QED 0.21
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-FPTVWWPHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1120.36
Compound (SMILES): CN(Cc1n[nH]c(O)n1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: IEMQDTNVDLFVMI-QGZVFWFLSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for Tachykinin receptor 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.41, ALogP 4.94, HBA 5, HBD 2, PSA 74.27, QED 0.45
Compound (SMILES): C[C@@](O)(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: QCTFIPZZEVHLAX-CNTJLTAHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.57, ALogP 4.6, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): C[C@H](O)[C@@H](c1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: IGERDTPRJZEXNC-HSIKGCMKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.49
Compound (SMILES): C[C@@H](O)[C@H](c1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: IGERDTPRJZEXNC-NDAZTUPGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.49
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-ZLOGYFEASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1120.36
Compound (SMILES): C[C@@H](O)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: SNDMWAXNLSDJAX-YQXMEYCDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 390.47, ALogP 3.07, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-WNNYXYCDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-GSOBWXQSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1079.32
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@H](CSc1ccc2ccccc2c1)CC(=O)O
InChIKey: UCVBUYTVQOAQJO-CQQBXOTJSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.58, ALogP 5.81, HBA 3, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): Oc1cccc(C23CCCC[C@H]2CN(CCc2ccccc2)CC3)c1
InChIKey: RZQYAGNFCZDLPG-BBQAJUCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@@H](O)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: CBJIXHCUKSYHAE-ZDADEQPYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.49, ALogP 2.79, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): C[C@H](O)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: SNDMWAXNLSDJAX-QTNVCCTOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter (SERT)
Measurement: Ki = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 390.47, ALogP 3.07, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@@H](CC(=O)O)CC(C)C
InChIKey: HDVXAQLYEYFXSJ-BOLDSZDNSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 297.44, ALogP 3.91, HBA 2, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)CC(C)C
InChIKey: RMPBHUCYVVCRTM-QFIPXVFZSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.64, ALogP 6.86, HBA 2, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCC(=O)O)CC(C)C
InChIKey: AUGDTKJBFCDZHS-QHCPKHFHSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 411.67, ALogP 7.25, HBA 2, HBD 2, PSA 66.4, QED 0.2
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UVSWJEYTOINXPF-ZLOGYFEASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity at human Somatostatin receptor type 2 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1119.38
Compound (SMILES): CC(=O)N1CCC(C(Oc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: NBDCHRYNSWMLCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.4, ALogP 4.2, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC=O)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: RDESNYSWGXYWMH-OKDNLZPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined by displacement of [3H]- DAMGO at Opioid receptor mu 1 in rat brain membrane homogenates
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 684.79, ALogP 1.05, HBA 7, HBD 6, PSA 186.04, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: BTZZBQIAACENPC-XFBWMNOSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined by displacement of [3H]- DAMGO at Opioid receptor mu 1 in rat brain membrane homogenates
Measurement: Ki = 0.476 nM (pChEMBL 9.319999694824219)
Descriptors: MW 656.78, ALogP 1.26, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C
InChIKey: NGAJSICLJNHIMO-OAHLLOKOSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 299.45, ALogP 4.13, HBA 2, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@H](CSc1ccccc1)CC(=O)O
InChIKey: CBZCAUILHUNILM-ZBZNSMLMSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 363.52, ALogP 4.65, HBA 3, HBD 2, PSA 66.4, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)c(C(F)(F)F)n2)cc1
InChIKey: ZFOJSDBIQICCNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cc(-c3cccc(C(=N)N)c3)no2)CC1
InChIKey: ACXCBNGYJVXXMN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.55, ALogP 3.39, HBA 7, HBD 3, PSA 141.76, QED 0.36
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cccc(-c3cccc(C(=N)N)c3)c2)CC1
InChIKey: PHDWMIRCMOIKBY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 4.4, HBA 5, HBD 3, PSA 115.73, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1
InChIKey: LLLQTDSSHZREGW-AATRIKPKSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of Myosin Light Chain kinase (MLCK)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 501.05, ALogP 4.68, HBA 5, HBD 1, PSA 70.08, QED 0.41
Compound (SMILES): O=C(O)c1cnc2ccccc2n1
InChIKey: UPUZGXILYFKSGE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 63.08, QED 0.71
Compound (SMILES): COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1
InChIKey: JTNZAZWXIUSVNY-IFMALSPDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.48, ALogP 3.49, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-VSGBNLITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): CN1CCC(=C2c3ccccc3-c3ccccc32)CC1
InChIKey: SAPQBYOLPXMHJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor from rat forebrain using [3H]ketanserin as radioligand
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 261.37, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: NYMRMIFFAHHBIN-UHRJKHEESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 529.68, ALogP 4.88, HBA 4, HBD 4, PSA 103.45, QED 0.32
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc(C)nn3-c3cccc(C(=N)N)c3)S(C)(=O)=O)cc2)CC1
InChIKey: FIVLNKNLIFYQSP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.66, ALogP 3.27, HBA 7, HBD 3, PSA 141.39, QED 0.31
Compound (SMILES): Cc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: KHWRHXNNDGPGGG-VSGBNLITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 396.58, ALogP 5.38, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccccc3-c3ccc(C(=N)N)cc3)S(C)(=O)=O)cc2)CC1
InChIKey: JHTUMDZXPBZMDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CN1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: PPACNRLZTRXGPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor from rat forebrain using [3H]ketanserin as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 263.38, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3ccccc32)CC1
InChIKey: BCTLPBWGLJDKHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor from rat forebrain using [3H]ketanserin as radioligand
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.42, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Clc1ccccc1CCCN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: RGXKBMFDOAFNBV-FQLXRVMXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: The binding affinity towards NK1 receptor in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.05, ALogP 6.16, HBA 2, HBD 1, PSA 15.27, QED 0.42
Compound (SMILES): Clc1ccccc1CCN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: LKTXZRZNGUFCKQ-VSGBNLITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 431.02, ALogP 5.77, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): c1ccc(CN[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: SVHVLAGNGAWUQU-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.55, ALogP 5.07, HBA 2, HBD 1, PSA 15.27, QED 0.64
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc(-c4cccc(C(=N)N)c4)no3)S(C)(=O)=O)cc2)CC1
InChIKey: UXZHSOPGBUGSOZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.62, ALogP 3.43, HBA 7, HBD 3, PSA 149.6, QED 0.31
Compound (SMILES): Fc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: AWHGFLZRMMYOLB-KAYWLYCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes was determined by using 125 [I]-BHSP as radioligand
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 400.54, ALogP 5.21, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): CN1CCC(=C2c3ccccc3Oc3ccccc32)CC1
InChIKey: CSKMXVOVYIXALX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 277.37, ALogP 4.32, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
InChIKey: NZLVRVYNQYGMAB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 293.43, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)C1C2CC3CC(C2)CC1C3)C(=O)N[C@H](COC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: PEIIVGUQLWYUBO-JWZQQOIUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 613.76, ALogP 4.79, HBA 5, HBD 4, PSA 137.59, QED 0.2
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cccc(-c4cccc(C(=N)N)c4)c3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: GTNDJRULFMZIBE-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 563.68, ALogP 3.9, HBA 6, HBD 4, PSA 160.87, QED 0.21
Compound (SMILES): CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: MOWGEQXIGWIIOA-SOZRXOLWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 789.93, ALogP -0.61, HBA 12, HBD 8, PSA 250.35, QED 0.09
Compound (SMILES): CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: SEGJVTDZQVOHPV-BGYFKOBFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 680.86, ALogP 0.4, HBA 10, HBD 8, PSA 222.17, QED 0.11
Compound (SMILES): CC(=O)NCCc1ccc(O)cc1
InChIKey: ATDWJOOPFDQZNK-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human coagulation factor XIIIa
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 179.22, ALogP 1.07, HBA 2, HBD 2, PSA 49.33, QED 0.73