lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIKey: MXUKTIQKNHOQIR-CHASMQKCSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1457.7
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
InChIKey: UNFXPPKALMHWIW-PEZKAKHESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1269.5
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIKey: SXTCEQTUQTVILZ-TYTOLDHJSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1658.89
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
InChIKey: NVVCKEISAFPOSI-RTQDRTKVSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1530.71
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(N)=O
InChIKey: VZGJNCHEUPMLPM-OBXDKWEPSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 940.14, ALogP -1.75, HBA 12, HBD 12, PSA 360.37, QED 0.04
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(N)=O
InChIKey: DWCXGQJSUVXISU-UXXNZIAMSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1141.32
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
InChIKey: SFICNTVAALGVSP-RRPZYCHUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1068.32
Compound (SMILES): CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NC(=O)CC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21)C(C)C
InChIKey: ONFGCWWSIAHLOC-FGRIPHHNSA-O
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1749.1
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
InChIKey: QORXQELQSJVKIL-DKFRYZRBSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity of [111In]DTPA-[Y4]-bombesin to bombesin receptor in the rat pancreatic acinar cell line, AR42J
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1669.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: NTZRMRSXUCHMMO-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat mu-opioid receptor expressed in CHO cells by competitive inhibition of 1 nM [3H]DAMGO
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 583.69, ALogP 0.62, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GJDLXEPPTKJHNQ-DXCYWJGUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 934.1, ALogP 3.73, HBA 8, HBD 8, PSA 256.2, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: YQQPBYLALPIFRD-BBRJOBOBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Antagonist activity against ET-A from porcine heart membranes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 950.15, ALogP 4.27, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Zn+2]
InChIKey: XPVVGUHKLPZAEN-DAJBKUBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was evaluated for inhibitory constant for the electric eel Acetylcholinesterase (AChE)
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 614.75, ALogP 11.32, HBA 2, HBD 2, PSA 57.36, QED 0.21
Compound (SMILES): Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3c(N)nc4c(N)ncnc43)O[C@H]2n2c(N)nc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: FCIYIDIUXMFILO-FJVAVWNESA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 970.71, ALogP -4.87, HBA 32, HBD 13, PSA 527.28, QED 0.05
Compound (SMILES): [BH3-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZWRIDLGVBOCDKE-QOEFZSBYSA-K
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Agonists activity was evaluated by release of [Ca2+] release of HEK 293 cells stably transfected with rat-brain P2Y purinoceptor 1 (P2Y1-R)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C.Cl
InChIKey: KQPQDFGRJDIUNS-FPINAVSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]DADLE as radioligand.
Measurement: Ki = 84.06 nM (pChEMBL 7.079999923706055)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C.Cl
InChIKey: KQPQDFGRJDIUNS-WCUCWRMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.
Measurement: Ki = 47.07 nM (pChEMBL 7.329999923706055)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CC(=O)O[C@H]1CCC2C3CC[C@]45O[C@H]4C(O)=C(C(N)=O)C[C@]5(C)C3CC[C@@]21C
InChIKey: FZSGGHGGAOXTIP-ITVMILDRSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Inhibition of HIV-1 nuclear regulatory protein Tat
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.49, ALogP 3, HBA 5, HBD 2, PSA 102.15, QED 0.56
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(Cc3ccccc3OC)CC2)c1.Cl.Cl.O
InChIKey: GNKVPVNTTHKDOL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 383.49, ALogP 2.25, HBA 5, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): COc1cccc(-c2csc(CCN3CCN(c4ccccc4OC)CC3)n2)c1.Cl
InChIKey: BBXFSMRJSWMPQM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.56, ALogP 4.19, HBA 6, HBD 0, PSA 37.83, QED 0.58
Compound (SMILES): COc1cccc(-c2csc(CN3CCN(c4ccccc4OC)CC3)n2)c1.Cl.Cl.Cl.O
InChIKey: XWFKCVKPDWYFKY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 395.53, ALogP 4.15, HBA 6, HBD 0, PSA 37.83, QED 0.63
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(Cc3ccc(Cl)cc3)CC2)c1.Cl.Cl.O
InChIKey: BOCDEVXEPQZDGU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.91, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC(NC(=O)CN1CCN(c3ccccc3OC)CC1)CC2.Cl.Cl
InChIKey: WDCUUKRAYFWFKA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 409.53, ALogP 2.5, HBA 5, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)NC2CCc3c(cccc3OC)C2)CC1.Cl.Cl
InChIKey: OQLUZVYQHVOTJX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.53, ALogP 2.5, HBA 5, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC(NC(=O)CCN1CCN(c3ccccc3OC)CC1)CC2.Cl.Cl
InChIKey: XHIAWXRTGOFODI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.56, ALogP 2.89, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC(N)=O
InChIKey: OTWJVJLUILVCBM-YGXYGYJOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 781.92, ALogP -0.01, HBA 8, HBD 9, PSA 281.67, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)NC(=O)NCc1ccccc1
InChIKey: MLWXPAVWMGMXHV-QKDODKLFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibitory activity for binding of [125I](Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 636.75, ALogP 3.55, HBA 6, HBD 7, PSA 190.75, QED 0.13
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C.O=C(O)C(=O)O
InChIKey: VUHZFUYDYMXDHM-ZONMGXSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.
Measurement: Ki = 16.47 nM (pChEMBL 7.78000020980835)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C.O=C(O)C(=O)O
InChIKey: VUHZFUYDYMXDHM-IOYWDZNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: DDTJSOSCYDYAQU-IZPQXISASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1638.98
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCC(=O)NCC[C@@H](NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: VPNQIIMDVOMZBR-OEXSPJJJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1565.84
Compound (SMILES): O=C1CCC[C@H]2O[C@@]12[C@@H](O)CCc1ccccc1
InChIKey: ALNOZUSBLCRPKG-RRFJBIMHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.31, ALogP 1.87, HBA 3, HBD 1, PSA 49.83, QED 0.83
Compound (SMILES): C[C@@H]1C[C@]2(OC[C@]3(C)O[C@H]23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12
InChIKey: WVBIHCZLQLOHQK-OWWDOJSZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 602.81, ALogP 4.17, HBA 8, HBD 3, PSA 110.14, QED 0.32
Compound (SMILES): CC(C)(O)[C@@H]1C2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
InChIKey: RYEFFICCPKWYML-LYJIFTPRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.3, ALogP -0.87, HBA 7, HBD 2, PSA 105.59, QED 0.48
Compound (SMILES): COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@H]4CC[C@H]5[C@]3(C[C@]3(O)[C@H]6CN7C[C@H](C)CC[C@H]7[C@](C)(O)[C@]6(O)[C@H](O)C[C@]53O)O[C@]24O)cc1OC
InChIKey: FVECELJHCSPHKY-CJVSFYEVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 673.8, ALogP 1.36, HBA 12, HBD 6, PSA 178.61, QED 0.25
Compound (SMILES): O=C(O)c1cc2c(cc1S(=O)(=O)O)[C@H]1[C@@H](C3[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIKey: QCIIYEDWVXHYTF-CPWNLEHCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 797.79, ALogP 8.74, HBA 3, HBD 2, PSA 91.67, QED 0.23
Compound (SMILES): CCN1C[C@@]2(COC)C3[C@@H](OC)C4[C@@H]1[C@@]3(C1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)C1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O
InChIKey: XFSBVAOIAHNAPC-DGCGIQCKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 645.75, ALogP 0.65, HBA 12, HBD 3, PSA 153.45, QED 0.32
Compound (SMILES): O=C(O)c1cc2c(cc1S(=O)(=O)O)[C@H]1[C@@H](C3[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIKey: QCIIYEDWVXHYTF-KRWOLQFUSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 797.79, ALogP 8.74, HBA 3, HBD 2, PSA 91.67, QED 0.23
Compound (SMILES): C=C(C)[C@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C
InChIKey: PIMZUZSSNYHVCU-HWKGEHFDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.29, ALogP -0.06, HBA 6, HBD 1, PSA 85.36, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)[C@]13CC[N@+]4(C)CC5=CCO[C@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@]34O
InChIKey: NMDDWSIRDRACCC-WFMZVRPKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.51, ALogP 1.57, HBA 5, HBD 1, PSA 68.23, QED 0.58
Compound (SMILES): O=C1[C@H]2[C@H]3C=C[C@H](C4[C@H]3[C@@H]3C(=O)N(CN5CCSCC5)C(=O)[C@H]43)[C@H]2C(=O)N1CN1CCSCC1
InChIKey: ZHGBLCZCVRDEAK-RYKQFAJFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.66, ALogP 0.26, HBA 8, HBD 0, PSA 81.24, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPMGWWDLRVLVTO-LPCXYAROSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 2518.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: FYQSINZSEYBXAC-JHVPVJJZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 2491.99
Compound (SMILES): C[C@]1([C@H](N)C(=O)O)CC[C@H]1C(=O)O
InChIKey: FFMDBPCCMUXCED-UUEMRFSQSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells by FLIPR membrane potential assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CNS(=O)(=O)C(F)(F)F)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: NDSNEDZTXHWRDJ-AWZWVWSRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 640.54
Compound (SMILES): Nc1nc(N2CCN3C[C@@H](COc4ncnc5[nH]ncc45)CC[C@@H]3C2)nc2nc(-c3ccco3)nn12
InChIKey: NAGVXQSIKBKEQK-LSLKUGRBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.52, ALogP 1.01, HBA 13, HBD 2, PSA 165.3, QED 0.36
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12
InChIKey: XJWJKVWELFSXSN-LXHPTIOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.67, ALogP -0.31, HBA 13, HBD 7, PSA 269.9, QED 0.16
Compound (SMILES): CNc1ncnc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12
InChIKey: LOFJLBDIJJLJFZ-BTJSNGRKSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 531.25, ALogP -0.51, HBA 13, HBD 7, PSA 255.91, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)C[C@H]12
InChIKey: MKVTVJMTIVFNCE-LSAKBDTQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 515.25, ALogP -0.85, HBA 12, HBD 7, PSA 260.67, QED 0.21
Compound (SMILES): C[C@]12CCC3C(CC[C@@]45O[C@H]4C(=O)C(S(C)(=O)=O)C[C@]35C)C1CC[C@@H]2O
InChIKey: FELAYLQGNMVPPT-UINGLUMGSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.52, ALogP 2.11, HBA 5, HBD 1, PSA 83.97, QED 0.7
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CO)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: MTEQHLOAHWLAMX-AWZWVWSRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 509.46
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4ncnc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: PQXZVUNEUASEBX-UHSLWEMGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.43
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(-c5ccccc5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: NUJMDYCRDSAOLE-FDTYPAGDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 555.53
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(COCc5ccccc5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: KXVNPJHKDAQTEB-VTFYTQQRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 599.59
Compound (SMILES): CC(C)(C)OC(=O)/C=C/c1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: FMEJXWSFZAAYQP-REPUODOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 605.59
Compound (SMILES): CC(C)C(=O)NCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: ZSGGXQZFQUHUPY-IKNSMAACSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 578.57
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(-c5cccc([N+](=O)[O-])c5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: LUIHVBZVTGABOO-XFESLMRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 600.53
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(-c5cccc(N)c5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: DBDHBRMINWBPKY-XFESLMRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 570.55
Compound (SMILES): Cc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: PTJNGQGAFPGNOH-LHAUQXRRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 493.46
Compound (SMILES): CSCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: PEWZOLRZXLOXMI-BMILHVPESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 539.56
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)cc4CCc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: UGKVIJMVQRJDEZ-OZJCNNKCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 531.51
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(Cc5nnn[nH]5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: QMXTXYOFRQSZLM-DDUQIEEJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 561.5
Compound (SMILES): C1CCN2C[C@@H]3C[C@@H](CN4CCCCC34)C2C1
InChIKey: SLRCCWJSBJZJBV-HESLUPGFSA-N
Target: Cytochrome P450 2D26 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10634
Assay: Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D2 expressed in Saccharomyces cerevisiae
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 234.39, ALogP 2.35, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: IGLHPAWCWLWQAK-RWHORTGKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 588.61, ALogP 2.34, HBA 12, HBD 0, PSA 157.8, QED 0.34
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@H]2CN2CCCC[C@H]12
InChIKey: FQEQMASDZFXSJI-YNEHKIRRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.34, ALogP 1.82, HBA 3, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)CCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: UPQDIVVNVJRVNI-SFZNBDKLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 607.61
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: FEYLDARAHGJYIZ-CTQGIVEYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1069.23
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12
InChIKey: YGFPUJVRQHFEHN-QOUWVLLXSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.69, ALogP 0.15, HBA 13, HBD 7, PSA 255.91, QED 0.16
Compound (SMILES): COC(=O)C1C2CC[C@@H](C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-QEMIJWRASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CSc1nc(N)c2ncn(C3C(O)C(O)[C@@]4(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]34)c2n1
InChIKey: LTSBVSVIZJUZKA-QOUWVLLXSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte membranes
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 563.32, ALogP -0.24, HBA 14, HBD 7, PSA 269.9, QED 0.12
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CS(C)(=O)=O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: QOLVMRURXPRFJX-BMILHVPESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 571.55
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nnnc4CCc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: RNKQVYWFOJJDFW-UHSLWEMGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 494.45
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CCC(=O)O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: CEXXVNUPCUBEML-QLJXJWLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 551.5
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(Cc5ccccc5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: OFGYDRFDYOFDAH-KAGPHYKASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 569.56
Compound (SMILES): CCCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: IJPKHEGDEHMVNS-UMWNSNATSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 521.52
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4Cc4cccc([N+](=O)[O-])c4)O[C@@]3(C)[C@H]1C2
InChIKey: XXDNJRMCHPIHOV-NYQCOFSNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 563.47
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC(=O)O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: PCUFEQVMXQHWBV-DDUQIEEJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 537.47
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4Cc4ccccc4[N+](=O)[O-])O[C@@]3(C)[C@H]1C2
InChIKey: YELLYQPFWRBWSX-NYQCOFSNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 563.47
Compound (SMILES): CCCn1c(=O)c2nc(C[C@H]3CC4CCC3C4)[nH]c2n(CCC)c1=O
InChIKey: HQRJBFICGQWZHQ-JXQTWKCFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.46, ALogP 2.69, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4CCc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: MURLAVKNQRRIBB-UMWNSNATSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 532.5
Compound (SMILES): C/C1=C\[C@@]2(O)OC[C@]34O[C@@]32CC[C@@H](C)[C@@]4(C)CC/C(C)=C/CC1
InChIKey: BDDQFBXIEWOYGH-MFPRITCUSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor in human platelet
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 318.46, ALogP 4.12, HBA 3, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCC[C@H]3O[C@]23c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: RPDDICVPGCXVNP-WJKNNABDSA-M
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of [3H]PGE-2 binding to Prostanoid EP2 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 481.55, ALogP 6.11, HBA 5, HBD 1, PSA 85.09, QED 0.31
Compound (SMILES): C/C1=C\CC[C@]2(C)O[C@@H]3C[C@@H](C)[C@@](C)(CC1)C1=C3[C@](O)(OC1)[C@H]2O
InChIKey: ABEFPCRGBOFMDC-XYGDRSAOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor in human platelet
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.46, ALogP 3.09, HBA 4, HBD 2, PSA 58.92, QED 0.67
Compound (SMILES): CC(C)CC(=O)OC[C@H]1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)O)C2CC[C@@H]1C3
InChIKey: ZOILZTWSQHWPGH-SLLFEXPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.59, ALogP 5.69, HBA 3, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
InChIKey: BKUWCDXZBLWXOP-AECBHFLPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 1054.26
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: KSXNXWCHCNMFJZ-TXDSBXPGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 919.93, ALogP -3.44, HBA 12, HBD 12, PSA 411.83, QED 0.02
Compound (SMILES): C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@H]2c4c6c8c%10c(c4-%17)[C@@H]%16[C@H]%13[C@@]%114C[N+](C)(C)C[C@]%104C=9[C@H]8[C@@H]7C5=C6[C@]23C1.[I-].[I-]
InChIKey: RXJKYBQTPDFIPO-PWSFYNAUSA-L
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-Reverse transcriptase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 870.97, ALogP 12.6, HBA 0, HBD 0, PSA 0, QED 0.11
Compound (SMILES): COC(=O)C1C2CC[C@@H](C[C@@H]1c1ccc([N+](=O)[O-])cc1)N2C
InChIKey: JWBRJGZNZCKAEB-ZUJMUWTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to the dopamine (DA) transporter in rat
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 304.35, ALogP 2.33, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2O
InChIKey: ZIVIDPAKHDFBIX-PVFLPAJZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 18390 nM (pChEMBL 4.739999771118164)
Descriptors: MW 546.57, ALogP 1.77, HBA 11, HBD 1, PSA 151.73, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)NCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: UZMQVFWUMDZRLA-SFZNBDKLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 606.62
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
InChIKey: NDEJHZXGAUJBJH-QFDGNPHKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1077.3
Compound (SMILES): C[C@H](CS)C(=O)N1[C@@H]2C[C@@H]2CC[C@H]1C(=O)O
InChIKey: KWNIKUVLFYJNTG-ROVKLQMOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Compound was tested for its inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 243.33, ALogP 1.02, HBA 3, HBD 2, PSA 57.61, QED 0.73
Compound (SMILES): C[S+]([O-])Cc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: OCGKHKOQHRZKIM-BXGSKYBCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 555.55
Compound (SMILES): O=C(O)C1(C(=O)O)[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@H]2c4c6c8c%10c(c4-%17)[C@@H]%16[C@H]%13[C@@]%114C(C(=O)O)(C(=O)O)[C@]%104C=9[C@H]8[C@@H]7C5=C6[C@@]213
InChIKey: UXJXOYOZCMIBIG-MYESYUTFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-Reverse transcriptase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 930.8, ALogP 10.76, HBA 4, HBD 4, PSA 149.2, QED 0.1
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
InChIKey: MPJXWKHUSXBGHQ-OKOJADPNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd ~ 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1210.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: PPKIGEMCDOLKEY-WNBXQTLISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1863.12
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
InChIKey: FALCSTYLQGBSFB-KMRGNHMASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1068.29
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4ncnc4CCCc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: ZEENKKKCYQUUFT-NWWUHRASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki > 42 nM (pChEMBL 7.376999855041504)
Descriptors: MW 507.49
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIKey: YTJZKJLJHWCAEU-RWHORTGKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 588.61, ALogP 2.34, HBA 12, HBD 0, PSA 157.8, QED 0.34
Compound (SMILES): O=C1CCC[C@@H]2[C@@H]3CCC[N@+]4([O-])CCC[C@H](CN12)C34
InChIKey: XVPBINOPNYFXID-LUJYGSJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 264.37, ALogP 1.88, HBA 2, HBD 0, PSA 43.37, QED 0.5
Compound (SMILES): CCCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2
InChIKey: JZLJBDZTYASOTL-SXHFVNFZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.46, ALogP 2.76, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): CCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12C1C(=O)N(c2ccccc2)C(=O)C13
InChIKey: JWVSNPHOJVPYOZ-PQNSTXIBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 545.55, ALogP 1.75, HBA 9, HBD 0, PSA 122.76, QED 0.31
Compound (SMILES): COC(=O)Cc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: ONNPVMQMNAGBTO-QLJXJWLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 551.5
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1C(=O)N(C)C(=O)C13
InChIKey: HVNYVUGRQSRESO-PQNSTXIBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 545.55, ALogP 1.36, HBA 9, HBD 0, PSA 122.76, QED 0.31
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4ncnc4CCc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: RHMIPLHDDAHGQV-LHAUQXRRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 493.46
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CNC=O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: MWJAQZALXIOOQS-BMILHVPESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition against human thrombin
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 536.49
Compound (SMILES): Cc1cc2c(c(=O)o1)[C@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3cc(C#N)ccc31)O2
InChIKey: WACVCCLUMZOBKI-RBJSKKJNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.49, ALogP 4.04, HBA 7, HBD 0, PSA 109.84, QED 0.4