lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1O
InChIKey: QYEKPILGAVXHQH-HXUWFJFHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 621.62, ALogP 3.27, HBA 11, HBD 5, PSA 196.76, QED 0.12
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(SC(C)C)cc2)c1C
InChIKey: AHEDUZDNVCGQSP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 402.54, ALogP 5.26, HBA 5, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CCNc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: UWRIVGXQCAQQLS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.57, ALogP 5.39, HBA 5, HBD 2, PSA 84.23, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2N(C)C)c1C
InChIKey: VRYRTFGNZHRADF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 427.57, ALogP 5.02, HBA 5, HBD 1, PSA 75.44, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIKey: OXWCQAJYVSZJIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 483.57, ALogP 4.73, HBA 7, HBD 2, PSA 94.73, QED 0.4
Compound (SMILES): O=C(OC1COc2cc(O)ccc2C1)c1cc(O)c(O)c(O)c1
InChIKey: LOLKYMTZMQQFNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase polymerization using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(SCCN3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: JCSFRTQDZHPDIT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 396.52, ALogP 4.52, HBA 5, HBD 1, PSA 75.06, QED 0.36
Compound (SMILES): O=C(OCC(COc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ZMNWXCJLFBVMEJ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 623.59, ALogP 3.02, HBA 11, HBD 6, PSA 216.99, QED 0.1
Compound (SMILES): O=C(OCC(NS(=O)(=O)c1ccccc1)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: VMKYWYSMWRGVAG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 593.57, ALogP 3.31, HBA 10, HBD 6, PSA 207.76, QED 0.12
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Sc3ccccc32)CC1
InChIKey: QWVMUCNKNQTBRW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 0, PSA 31.73, QED 0.75
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC
InChIKey: HDCVHSOSPSFMCT-RNPQISIMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: The inhibitory constant was evaluated against Endothelin A receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 865, ALogP 0.98, HBA 10, HBD 11, PSA 311.24, QED 0.06
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIKey: BUCWZDOCJZKCPQ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CN1CCN(C2=Nc3cnccc3Sc3ccccc32)CC1
InChIKey: GCTKZGZNZBTSIN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 0, PSA 31.73, QED 0.75
Compound (SMILES): C#CC(C)NC1CCc2ccc(SC(=O)N(C)C)cc21
InChIKey: YFDSCOBTZXZXEN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 1.44-5.39
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 288.42, ALogP 3.06, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(OCC(C)C)cc2)c1C
InChIKey: LMIVZHGYWWZPOD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.5, ALogP 4.79, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(OC(C)C)cc2)c1C
InChIKey: DYLKKVMDOFKPBE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.47, ALogP 4.55, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): c1ccc(CC2CCN(CCCSc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: WWSLKCMTKLTICP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.55, ALogP 5, HBA 3, HBD 1, PSA 31.92, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(SCCCN3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: NUOUVDQBWABUQE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.54, ALogP 4.91, HBA 5, HBD 1, PSA 75.06, QED 0.25
Compound (SMILES): Cc1nnc(SCCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: AKHPGLXRXQHYOE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 347.55, ALogP 4.28, HBA 5, HBD 0, PSA 29.02, QED 0.55
Compound (SMILES): O=C(OCCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ORVUCMUEXPKXML-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.18
Compound (SMILES): CCC1(c2ccc(N)cc2)CC(=O)NC1=O
InChIKey: QPJZAHJMZUCFMF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 218.26, ALogP 0.96, HBA 3, HBD 2, PSA 72.19, QED 0.57
Compound (SMILES): CN1C(=O)CC(C)(c2ccc(N)cc2)C1=O
InChIKey: CHYHXQPYXJMIAD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM)
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 218.26, ALogP 0.92, HBA 3, HBD 1, PSA 63.4, QED 0.56
Compound (SMILES): NC1=NC(OCc2ccnc(Cl)c2)c2[nH]cnc2N1
InChIKey: RDYKDNCJYKJBRC-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 278.7, ALogP 1.41, HBA 6, HBD 3, PSA 101.21, QED 0.74
Compound (SMILES): Nc1n[nH]c(SCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: QBYJJUVRVSZXBY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 317.46, ALogP 2.43, HBA 5, HBD 2, PSA 70.83, QED 0.8
Compound (SMILES): c1ccc(CC2CCN(CCCSc3nc4ccc[nH]c-4n3)CC2)cc1
InChIKey: RXTDKEORLMBDME-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.53, ALogP 4.35, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Oc3ccccc32)CC1
InChIKey: LSUUDGRQSAQSCO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 294.36, ALogP 2.51, HBA 5, HBD 0, PSA 40.96, QED 0.75
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Sc3ncccc32)CC1
InChIKey: VJNQLNPFELPXCU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 310.43, ALogP 2.87, HBA 5, HBD 0, PSA 31.73, QED 0.75
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)C)cc2C1
InChIKey: HDMFPUCTKDEZMR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.71-0.86
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 272.35, ALogP 1.83, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C#CCC1CCCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: XVQPTZAVZDYLGD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 57-125
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 271.36, ALogP 3.58, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Nc1nnc(SCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: JPGHGALWWFYFIQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.51, ALogP 3.17, HBA 6, HBD 1, PSA 55.04, QED 0.82
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCC1CC1
InChIKey: GSESOVPOIJJEIO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 276.38, ALogP 2.21, HBA 3, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCc1cccc2ccccc12
InChIKey: GNRSVTHQXVXCIC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to human Opioid receptor delta 1 in CHO cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 362.47, ALogP 4.15, HBA 3, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): COC(=O)Cc1c(-c2cccs2)nc2ncnc(N)c2c1-c1cccc(Br)c1
InChIKey: QHGWHYZVJHJJSE-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 455.34, ALogP 4.48, HBA 7, HBD 1, PSA 90.99, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)cc1
InChIKey: GSPLBMSOTFGRNO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 514.53, ALogP 4.67, HBA 6, HBD 2, PSA 107.08, QED 0.39
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: QTOOBBSLGMTGLR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 515.52, ALogP 3.92, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: YHFOTYKYNDZBHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional antagonistic activity against human vanilloid receptor subtype 1 in HEK293 cell membranes was determined as inhibition of agonist-induced increases in intracellular [Ca2+] levels
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 360.24, ALogP 5.42, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(O)CC(Cc1ccccc1)C(=O)O
InChIKey: GTOFKXZQQDSVFH-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 208.21, ALogP 1.4, HBA 2, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): Cc1n[nH]c(SCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: BGXTYTCBNXGQNV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.47, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): c1ccc(CC2CCN(CCSc3nc[nH]n3)CC2)cc1
InChIKey: MSJYIZYVCUYMCU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 302.45, ALogP 2.85, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCO)c1Cl
InChIKey: YBHLBHNOYSSMNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.22, ALogP 3.77, HBA 3, HBD 3, PSA 61.36, QED 0.78
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)N[C@H](C)C(=O)O)c1Cl
InChIKey: LOEPGBRKFZEPCZ-SNVBAGLBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 367.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: AZDMRQCLZWWKEK-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1823.1
Compound (SMILES): C[C@H](Nc1nc(N[C@H]2CC[C@H](N)CC2)nc2c1ncn2C1CCCC1)c1ccccc1
InChIKey: ICOAPDOBTUNNPQ-WDSOQIARSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of cyclic dependent kinase 4 (CDK4)/cyclin D1
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 419.58, ALogP 4.8, HBA 7, HBD 3, PSA 93.68, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2ccccc2)cc1
InChIKey: GKBWGMHGJMOLAZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.42, ALogP 4.01, HBA 5, HBD 1, PSA 67.93, QED 0.61
Compound (SMILES): Nc1nnc(SCCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: CNDAXLGGGKGYAE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 348.54, ALogP 3.56, HBA 6, HBD 1, PSA 55.04, QED 0.61
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc(N)cc3)nc12
InChIKey: OEJHWPFKCMOXFG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 267.29, ALogP 2.59, HBA 5, HBD 2, PSA 81.26, QED 0.7
Compound (SMILES): CC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: XQBWITORWNZMQG-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1823.1
Compound (SMILES): CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: FBSIFFHLVXSJIC-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1823.1
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: CBBZIEAUVSBRPS-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1823.1
Compound (SMILES): Cc1n[nH]c(SCCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: KZYIZCRZAALFIE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.5, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): c1ccc(CC2CCN(CCCSc3nc[nH]n3)CC2)cc1
InChIKey: VVFBLNODTINYDD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.47, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): c1ccc(CC2CCN(CCCSc3ncc[nH]3)CC2)cc1
InChIKey: WXLOSQFHJKGZSL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 315.49, ALogP 3.85, HBA 3, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): OCc1nccc(N2CCN(c3ccc4ccccc4n3)CC2)n1
InChIKey: BEZFVDUZFACHTM-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 321.38, ALogP 1.84, HBA 6, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc2ccccc2c1
InChIKey: FGJKSKYLEOZELA-NFBKMPQASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 466.58, ALogP 2.89, HBA 5, HBD 3, PSA 111.63, QED 0.55
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1
InChIKey: JHAUIQDZLXLNSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase polymerization using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 334.28, ALogP 1.38, HBA 8, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): O=C(OC1COc2cccc(O)c2C1)c1cc(O)c(O)c(O)c1
InChIKey: ORWNNVZTMROQEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase polymerization using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)CC)cc2C1
InChIKey: LHCNMMLMHAYVJW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 1.8-2.75
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.38, ALogP 2.22, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NSRJRZGIVAVYNI-UDKJZQBVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity towards human Tachykinin receptor 2 was determined by using [125I]NKA as a radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 660.71, ALogP 8.44, HBA 4, HBD 0, PSA 70.4, QED 0.16
Compound (SMILES): CCC(/N=C(\S)Nc1nccs1)c1ccccc1
InChIKey: PBDIRHCFDNJKQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.42, ALogP 3.99, HBA 3, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): Cc1ccc(-c2c(-c3cccs3)nc3ncnc(N)c3c2-c2ccc(C)c(F)c2)cc1F
InChIKey: SGKWBFDQCJDIDV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 444.51, ALogP 6.56, HBA 5, HBD 1, PSA 64.69, QED 0.34
Compound (SMILES): Nc1ncnc2nc(-c3cccs3)c(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: LLOYWJOZQUIAAS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 380.48, ALogP 5.67, HBA 5, HBD 1, PSA 64.69, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: FSAWFKKQVBJPCL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.52, ALogP 5.67, HBA 5, HBD 1, PSA 67.93, QED 0.41
Compound (SMILES): CC(C)c1ccc(-c2c(-c3ccc(N(C)C)cc3)nc3ncnc(N)c3c2-c2ccc(C(C)C)cc2)cc1
InChIKey: XRMDQDPTBZOBAD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.68, ALogP 7.92, HBA 5, HBD 1, PSA 67.93, QED 0.26
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)c(Cc3ccccc3)c(-c3cccc(Br)c3)c12
InChIKey: WGAXWNJGYOYHAU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 553.46, ALogP 5.53, HBA 7, HBD 1, PSA 90.05, QED 0.31
Compound (SMILES): CN(C)CCc1cccc(OC(=O)N(C)C)c1
InChIKey: WPSQKSZQTBMLDQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 43-61
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 236.31, ALogP 1.85, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CCNC)c1
InChIKey: KIJIBWBXZSOASH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 11-38
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.31, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): OCc1nccc(N2CCN(c3nccc4ccccc34)CC2)n1
InChIKey: IQCFOZXJRKINGO-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 321.38, ALogP 1.84, HBA 6, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): Cc1nc(O)c2cccc(C)c2n1
InChIKey: CJXMJXBJIWEHRP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 174.2, ALogP 1.95, HBA 3, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): O=c1oc2ccccc2cc1O
InChIKey: MJKVTPMWOKAVMS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CCCCCc1c(-c2ccc(N(C)C)nc2)nc2ncnc(N)c2c1-c1cccc(Br)c1
InChIKey: LFYOZWNGKIRTMY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.44, ALogP 5.9, HBA 6, HBD 1, PSA 80.82, QED 0.32
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: FNRHKDQQWGJCOM-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1822.11
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RXAACDRLBPKKHH-YGXYGYJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human Melanocortin-4 receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): O=C(OC1COc2ccccc2C1)c1cc(O)c(O)c(O)c1
InChIKey: DHZFJGMXZNYFJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase polymerization using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.28, ALogP 1.96, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1nccs1
InChIKey: ZNGWLXUWKOFBOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.38, ALogP 1.72, HBA 5, HBD 2, PSA 54.77, QED 0.64
Compound (SMILES): S=C(NCCC1=CCCCC1)Nc1nccs1
InChIKey: JEEQHOFOHFXNGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.42, ALogP 3.32, HBA 3, HBD 2, PSA 36.95, QED 0.65
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(CN)c1
InChIKey: ZRSHJWAZRVCTQW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of human thrombin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 562.55, ALogP 4.82, HBA 7, HBD 2, PSA 116.31, QED 0.31
Compound (SMILES): Cn1cc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)c2ccccc21
InChIKey: WPECFSSKCMFDKA-FAPGSCBKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 332.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 665.88, ALogP 3.96, HBA 7, HBD 4, PSA 110.07, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: AOMZDQMIOCTPQP-CFSTZTOESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 652.84, ALogP 4.22, HBA 7, HBD 4, PSA 118.28, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cc(F)ccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: UBDJNLDVQBFRGZ-FOGBGCKRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 670.83, ALogP 4.36, HBA 7, HBD 4, PSA 118.28, QED 0.19
Compound (SMILES): CC(=O)c1cc2ccccc2oc1=O
InChIKey: CSPIFKKOBWYOEX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 188.18, ALogP 2, HBA 3, HBD 0, PSA 47.28, QED 0.51
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3cccc(Br)c3)c2C2CCCCC2)cn1
InChIKey: FAJYEYOAVFDHOL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.45, ALogP 6.21, HBA 6, HBD 1, PSA 80.82, QED 0.36
Compound (SMILES): CC(C)c1c(-c2ccc(N3CCOCC3)nc2)nc2ncnc(N)c2c1-c1cccc(Br)c1
InChIKey: FEFIKJGMSHRSMH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.42, ALogP 5.06, HBA 7, HBD 1, PSA 90.05, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3cc(Br)cs3)c2C2CC2)cn1
InChIKey: VLNWWFUSUIJISD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 467.4, ALogP 5.1, HBA 7, HBD 1, PSA 80.82, QED 0.45
Compound (SMILES): O=C(OCCc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QXRABVWZNGKJQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase polymerization using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.27, ALogP 1.61, HBA 7, HBD 5, PSA 127.45, QED 0.43
Compound (SMILES): CC1=C(/C=C/C#Cc2cccc(C(=O)O)c2)C(C)(C)CCC1
InChIKey: LIFPWEGANPHLQB-LFYBBSHMSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of retinoic acid receptor RAR beta; not active
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BNVDMMYUHOFRII-WEVVVXLNSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Ability to inhibit TTNPB-induced transactivation at retinoic acid receptor beta
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)CCC)c1
InChIKey: RCRBGLVNYDDALK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 1.19-8.56
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.39, ALogP 2.68, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)CC)c1
InChIKey: RLJGNKUWFSRASJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.90-0.95
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 274.36, ALogP 2.29, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)C)c1
InChIKey: JVHQRHHNABNBOK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 1.00-1.20
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): C#CCN(C)CCc1cccc(OC(=O)N(C)CC)c1
InChIKey: NDPLWTXZPOCAPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.5-1.4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 274.36, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): O=C(OCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: DWKWEQIKOVHMQW-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.42, ALogP 3.23, HBA 8, HBD 5, PSA 161.59, QED 0.2
Compound (SMILES): O=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccccc1
InChIKey: WKLWTTAEKXMDBA-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 571.54, ALogP 3.64, HBA 9, HBD 6, PSA 190.69, QED 0.12
Compound (SMILES): CN(C)c1ccc(-c2c(-c3ccc(N4CCOCC4)nc3)nc3ncnc(N)c3c2-c2cccc(Cl)c2)cc1
InChIKey: FSUIELSZKJWCIR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.06, ALogP 5.56, HBA 8, HBD 1, PSA 93.29, QED 0.31
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OCCCc2ccc(O)cc2)cc1O
InChIKey: PEHFMYWGWHPKOC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 466.44, ALogP 3.32, HBA 9, HBD 4, PSA 150.59, QED 0.22
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccc(F)cc3)c(-c3cccc(Br)c3)c12
InChIKey: HSYOVYMEIHEOMC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 557.43, ALogP 5.74, HBA 7, HBD 1, PSA 90.05, QED 0.3
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1ccc(O)c(O)c1
InChIKey: KYCOPOHRIRSVPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase polymerization using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): O=C(Nc1cccc2ccc(O)cc12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: SRFWKKYRWZKFDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Increased [Ca2+] influx in HEK293 cell membranes expressing human vanilloid receptor subtype 1 (inactive)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 5.78, HBA 2, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)Nc1cccc2ccc(O)cc12
InChIKey: AKMCJQIGFNMJLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional antagonistic activity against human vanilloid receptor subtype 1 in HEK293 cell membranes was determined as inhibition of agonist-induced increases in intracellular [Ca2+] levels
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.33, ALogP 4.89, HBA 2, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccccc3)c(-c3cccc(Br)c3)c12
InChIKey: KGSUFXHWCXAXIT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 539.44, ALogP 5.6, HBA 7, HBD 1, PSA 90.05, QED 0.32
Compound (SMILES): COc1cc(OC)c2c(c1)OCC(OC(=O)c1cc(O)c(O)c(O)c1)C2
InChIKey: QEWXEVYMYZMESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase polymerization using A17 double mutant HIV-1-RT enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.33, ALogP 1.98, HBA 8, HBD 3, PSA 114.68, QED 0.56
Compound (SMILES): C#CCNC1CCc2cccc(O)c21
InChIKey: CJGFWDQCRQPGTG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 1.6-2.9
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 187.24, ALogP 1.6, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): COC(=O)/C=C/c1ccc(O)cc1
InChIKey: NITWSHWHQAQBAW-QPJJXVBHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 178.19, ALogP 1.58, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3cccc(Cl)c3)c2-c2ccccc2)cn1
InChIKey: KOPJYYGYQYFABG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.95, ALogP 5.72, HBA 6, HBD 1, PSA 80.82, QED 0.38
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1cccc2ccc(O)cc12
InChIKey: HXIZBBZMZUYFQM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Increased [Ca2+] influx in HEK293 cell membranes expressing human vanilloid receptor subtype 1 (inactive)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 4.21, HBA 2, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Nc1cccc2ccc(O)cc12
InChIKey: CXHBPZXJTRSPFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Increased [Ca2+] influx in HEK293 cell membranes expressing human vanilloid receptor subtype 1 (inactive)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 4.6, HBA 2, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccccc2)CC/C1=C\c1ccccc1
InChIKey: CVTOCKKPVXJIJK-HBKJEHTGSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant glutathione reductase using glutathione as substrate preincubated for 30 mins by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.34, ALogP 4.52, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): Nc1n[nH]c(SCCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: UYSXHRGCOVIZLX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 331.49, ALogP 2.82, HBA 5, HBD 2, PSA 70.83, QED 0.6
Compound (SMILES): CCCOc1ccc(OCCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: RQIHFVXPJYOCDO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 396.5, ALogP 3.69, HBA 8, HBD 3, PSA 121.2, QED 0.5
Compound (SMILES): Cc1ccc(CC/N=C(\S)Nc2nccs2)cc1
InChIKey: SIJMMWOYIWBAFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.42, ALogP 3.39, HBA 3, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1nccs1
InChIKey: YVDWMGNODCFVJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutations in RT (reverse transcriptase)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.49, ALogP 3.65, HBA 3, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): c1ccc(CC2CCN(CCSc3ncc[nH]3)CC2)cc1
InChIKey: XSQXTIBXURCUAD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.46, ALogP 3.46, HBA 3, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)C(N)CCC2
InChIKey: SWNAPNLHVDTIHF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 3.19-4.99
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 248.33, ALogP 2.47, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: MJZVYHXPHQEPQQ-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1823.1