lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: LAPHLPQSWLATBB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.48, ALogP 5.23, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCN(C)c3ccccc32)cc1
InChIKey: QYUYRRRSQOTZRY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.47, ALogP 4.34, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C1C(=O)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: YKLHWMNKDGZBAX-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 251.24, ALogP 2.06, HBA 3, HBD 0, PSA 54.45, QED 0.58
Compound (SMILES): O=C1C(=O)N(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: ZGMRKYTWUQBXFY-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 287.3, ALogP 1.6, HBA 4, HBD 0, PSA 71.52, QED 0.79
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: SIISFRLGYDVIRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C1C(=O)N(c2ccccc2)c2ccccc21
InChIKey: UWCPWBIMRYXUOU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 223.23, ALogP 2.55, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): O=C1NN(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: LMUQHXHWJWQXSD-WOJBJXKFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for its activity to inhibit the binding of [3H]-L-364,718 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 436.31, ALogP 4.85, HBA 2, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CN(CCN1C2CCC1c1c([nH]c3ccccc13)C2)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: MGJFUWQIAPYYNE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.39, ALogP 5.24, HBA 2, HBD 1, PSA 39.34, QED 0.59
Compound (SMILES): O=c1ccc(-c2c(-c3ccc(F)cc3Cl)nc3ccccn23)nn1-c1c(Cl)cccc1Cl
InChIKey: UKIUUWZOERDVQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 485.73, ALogP 6.31, HBA 5, HBD 0, PSA 52.19, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ITWCWYORZHLISK-MGKKLRQFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was tested for its inhibitory activity in pancreatic cholecystokinin type A receptor in guinea pig
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 636.71, ALogP 1.28, HBA 7, HBD 7, PSA 221.81, QED 0.14
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1.[I-]
InChIKey: LWCMIKHZQAGDAM-RFVHGSKJSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 209.31, ALogP 0.56, HBA 1, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIKey: YXKHQJBOOHMHDH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 380.45, ALogP 3.09, HBA 7, HBD 2, PSA 105.51, QED 0.55
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCOc3ccccc3)cc2)c(N)n1
InChIKey: CGTOIDPIJHADNI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 169.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.42, ALogP 3.08, HBA 6, HBD 2, PSA 96.28, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1
InChIKey: BZOPIROJWLJILD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.45, ALogP 4.92, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: JKPVPRNBQSDFKM-NROWOOLRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 681.94, ALogP 5.08, HBA 8, HBD 4, PSA 146.88, QED 0.18
Compound (SMILES): CC(=O)c1cccc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: FLLFGDHYICFTTN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibition of Rabbit muscle glycogen phosphorylase B.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.39, ALogP 4.33, HBA 5, HBD 3, PSA 130, QED 0.49
Compound (SMILES): CCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: JHINOHPYDGQNSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 289.42, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(C)(C)c1cc(C(=N)N2CCCC2)cc2c1OCC2(C)C
InChIKey: MVJXCZVBDMHVDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.45, ALogP 4.08, HBA 2, HBD 1, PSA 36.32, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: JLWOLQCRSHKHEI-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.38, ALogP 3.95, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Nc1c2c(nc3ccccc13)C1CCC2C1
InChIKey: STSMGBGTIPIGCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of acetylcholinesterase (AChE) in electric eel (type V-S) by modified radiometric assay
Measurement: IC50 = 11.67 nM (pChEMBL 7.929999828338623)
Descriptors: MW 210.28, ALogP 3.18, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2C1=O
InChIKey: JXDYKVIHCLTXOP-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 147.13, ALogP 0.82, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): Cc1cc(Cl)cc2c(/N=N/C(=N)S)c(O)[nH]c12
InChIKey: JWOYEHHAFIQJFI-CCEZHUSRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 268.73, ALogP 3.78, HBA 3, HBD 4, PSA 84.59, QED 0.27
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 192.13, ALogP 0.73, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC(N(C)C)c4ccccc43)cc2)c1
InChIKey: LJSUKZDREGZECP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): CCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: LVGMKZGFMFKDTM-PTMYVKAOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 667.92, ALogP 4.84, HBA 8, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2ccccn2)CC1
InChIKey: OZFZEVAJUHXLRM-YRCZKMHPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 705.93, ALogP 4, HBA 9, HBD 5, PSA 175.56, QED 0.14
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)Cn1ccccc1=O
InChIKey: HYLLVLPQGWZUHR-KRCBVYEFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.86, ALogP 2.68, HBA 9, HBD 4, PSA 155.99, QED 0.24
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nnnn1C
InChIKey: CEVZFFRSTOBDSX-LJWNLINESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 690.94, ALogP 2.53, HBA 12, HBD 4, PSA 177.59, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1Cl
InChIKey: QUQHQJDHXYDFHI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.9, ALogP 5.58, HBA 2, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCn1c2ccccc2c2cc(N)ccc21
InChIKey: OXEUETBFKVCRNP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.28, ALogP 3.4, HBA 2, HBD 1, PSA 30.95, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC2
InChIKey: GYSCQDBTSDBCGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 184.24, ALogP 2.31, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): COc1ccc2c3c1[C@H](CN)CC[C@@H]3CO2
InChIKey: NMAPUKLHAPDGKS-DTWKUNHWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: In vitro binding to 5-hydroxytryptamine 2C receptor using [125 I]-DOI
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 219.28, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): COc1ccc2c3c1[C@H](CN)CC[C@H]3CO2
InChIKey: NMAPUKLHAPDGKS-IUCAKERBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: In vitro binding to 5-hydroxytryptamine 2C receptor using [125 I]-DOI
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 219.28, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: ZVKNLYSSNJWJRQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.35, ALogP 2.03, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: VDPIFYWUFLUUKO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 137.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 286.38, ALogP 2.8, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)Oc1ccccc1
InChIKey: GBGCTIRNIUTZOD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Compound was tested for its ability to displace [3H]AVP from its specific binding sites in rat Kidney (AVP-V2 receptor).
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.45, ALogP 5.28, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nnc(C)s1
InChIKey: NLDDSFIWYIFSEC-DZUOILHNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 707, ALogP 4.16, HBA 11, HBD 4, PSA 159.77, QED 0.19
Compound (SMILES): CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: AVJJHRSFYPNIRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.64, ALogP 6.86, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): COc1ccc2occ3c2c1[C@H](CN)CC3
InChIKey: JQWMJWBECNKMTK-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: In vitro binding to 5-hydroxytryptamine 2C receptor using [125 I]-DOI
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 217.27, ALogP 2.43, HBA 3, HBD 1, PSA 48.39, QED 0.84
Compound (SMILES): C[C@H]1CC(=O)N(CC#CCN(C)C)C1
InChIKey: XOOJWROJJGHQPD-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCCc1ccccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: PSRCPDFTPXSARE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.42, ALogP 3.79, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: UJHOOSFHNXHHKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.66, ALogP 6.63, HBA 5, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc(Cl)c1
InChIKey: VCBSWJNDIGSNCL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibition of Rabbit muscle glycogen phosphorylase B.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.8, ALogP 4.78, HBA 4, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): Oc1ccc2c3c1OC1c4nccc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DKEIJHBYXUNGCD-VKZBBXDISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): C[C@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1.[I-]
InChIKey: LWCMIKHZQAGDAM-MERQFXBCSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 209.31, ALogP 0.56, HBA 1, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): C[C@H]1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CCN(C)C)C1
InChIKey: XOOJWROJJGHQPD-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2cc1-c1nc2ccccc2[nH]1
InChIKey: CMHODBMVRLRLOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 261.28, ALogP 3.07, HBA 2, HBD 2, PSA 61.54, QED 0.55
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1OC
InChIKey: POWGIEXWLGAZNH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis carinii)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 292.34, ALogP 0.56, HBA 7, HBD 2, PSA 104.45, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: DEHBKCBJXJWRAZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 116.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 318.38, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): C[C@@H]1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CC1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)c2c(n1)C1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: PGZYSMSBROYGAI-YOLQKYPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 466.58, ALogP 4.46, HBA 5, HBD 2, PSA 65.82, QED 0.6
Compound (SMILES): CCCc1cc(C2CCOCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: IWNZFRIMIJVODM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.54, ALogP 4.69, HBA 6, HBD 1, PSA 83.09, QED 0.53
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nc[nH]n1
InChIKey: PDNQJHCIOPMOOL-FWEHEUNISA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 661.9, ALogP 2.73, HBA 10, HBD 5, PSA 175.56, QED 0.18
Compound (SMILES): CCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: WFCGDQWAICWEOO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.55, ALogP 5.34, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccccc21
InChIKey: UFEYOJAXAPVSJT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 447.97, ALogP 5.64, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): C[C@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIKey: VMGDLEOEFRXHLI-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@H]1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)CC#N)c3ccccc32)cc1
InChIKey: SYPKWLLYQDUAKJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.56, ALogP 5.18, HBA 4, HBD 1, PSA 76.44, QED 0.54
Compound (SMILES): CCCN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: UHCDDZDBVINKTK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.6, ALogP 6.07, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CCCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: IAAWMHDTMSAXJH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.58, ALogP 5.73, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1
InChIKey: XUXCUUNKVTWVAK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.42, ALogP 3.13, HBA 6, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): COC(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: YNJLEXNLBZQNTP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins before calcein AM addition by calcein AM assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 355.4, ALogP 4.83, HBA 5, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1
InChIKey: HINDTDSSQJLTID-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.45, ALogP 3.38, HBA 6, HBD 2, PSA 96.28, QED 0.67
Compound (SMILES): CC1=C2CCc3cc(-c4cccs4)ccc3N2CCC1=O
InChIKey: ZDMCSAKPDNTWAW-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.41, ALogP 4.41, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC1=C2CCc3cc(-c4ccco4)ccc3N2CCC1=O
InChIKey: HCUDSRVNBFSULK-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 279.34, ALogP 3.95, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: BTHHYGOCYRAYLZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.24, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)Cn1ccc(=O)cc1
InChIKey: RWNFORGFQCZXSD-ORYMTKCHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.86, ALogP 2.68, HBA 9, HBD 4, PSA 155.99, QED 0.24
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccncc1
InChIKey: KLENYDNRGAWIAG-ORYMTKCHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.86, ALogP 3.3, HBA 9, HBD 4, PSA 156.11, QED 0.23
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CC(C(=O)N1CCOCC1)C3
InChIKey: FWYVRZOREBYLCY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.98, ALogP 3.22, HBA 7, HBD 0, PSA 72.61, QED 0.58
Compound (SMILES): C=Cc1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: JQCKDNRTXXZOAA-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 239.32, ALogP 3.33, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCCC(CC)COc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC
InChIKey: HBHZUROEKSPXNL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 384.57, ALogP 4.95, HBA 5, HBD 2, PSA 87.05, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCc2ccccc21)c1ccccc1
InChIKey: WYWLAPJAYRXGOC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 356.43, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): c1ccc([C@@H]2CCC[C@@H]2N/C2=N/CCCCCCCCCCC2)cc1
InChIKey: RTRIXVOSRYRSBP-VXKWHMMOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.56, ALogP 6.23, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): CCCCCCCCCCCCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC
InChIKey: QPCNVTNXJFMGQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 440.68, ALogP 6.66, HBA 5, HBD 2, PSA 87.05, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C[C@H]1O
InChIKey: OOIGXWNGPHUGLB-GIFPIDKJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 610.75, ALogP 3.75, HBA 7, HBD 4, PSA 146.3, QED 0.27
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCCOc1ccccc1
InChIKey: CPOXGDKAMUYYMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 406.53, ALogP 4.2, HBA 6, HBD 2, PSA 96.28, QED 0.49
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCO
InChIKey: BYXCQNJHVKWSGB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 316.41, ALogP 1.73, HBA 6, HBD 3, PSA 107.28, QED 0.72
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1N
InChIKey: YRQPFXUCXVGNQQ-HIFLKKFUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity using [125I]ABA against human Adenosine A3 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 307.31, ALogP -1.8, HBA 9, HBD 4, PSA 140.21, QED 0.52
Compound (SMILES): CCCC(CN/C1=N/CCCCCCCCCCC1)(c1ccccc1)c1ccccc1
InChIKey: GPBIVGMZDLYCDG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 418.67, ALogP 7.68, HBA 2, HBD 1, PSA 24.39, QED 0.51
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: PKUZHLZHLVHAIO-QYUDBREXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity using [125I]ABA against human Adenosine A3 receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 528.96, ALogP 1.3, HBA 12, HBD 4, PSA 175.47, QED 0.26
Compound (SMILES): COc1cc(/C=C/c2ccc(O)c(OC)c2)cc(OC)c1
InChIKey: QEHTYBCDRGQJGN-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells assessed as A23187-stimulated LTB4 production preincubated for 15 mins followed by A23187 addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): COc1cc(/C=C/c2ccc(O)c(O)c2)cc(OC)c1
InChIKey: UQRBFXIUUDJHSN-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells assessed as A23187-stimulated LTB4 production preincubated for 15 mins followed by A23187 addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.3, ALogP 3.29, HBA 4, HBD 2, PSA 58.92, QED 0.66
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccncc1
InChIKey: GBZJUXXQDANXHV-YDPTYEFTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.96, ALogP 4.4, HBA 9, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: FYDPHJLAPZGAEJ-WBUPHKQUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.86, ALogP 4.06, HBA 8, HBD 4, PSA 146.88, QED 0.23
Compound (SMILES): CSCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: PMSOAMPMDRCKQW-PTMYVKAOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 699.98, ALogP 4.79, HBA 9, HBD 4, PSA 146.88, QED 0.17
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(SC)cc2)s1
InChIKey: DKEAXYAQHUXDHX-RVDMUPIBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 411.59, ALogP 5.18, HBA 5, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: GSJBILDUFGGDEH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.41, ALogP 3.87, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: XGOULJOKRIZKRT-UWDVWBIHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 608.74, ALogP 3.95, HBA 7, HBD 3, PSA 143.14, QED 0.31
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCOCc1ccccc1
InChIKey: WYDKBAJLSXXPOM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 406.53, ALogP 3.95, HBA 6, HBD 2, PSA 96.28, QED 0.49
Compound (SMILES): CCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC
InChIKey: SQJSOPAMKIMPBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 300.41, ALogP 2.76, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NTQYWAFBAOISIM-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity using [125I]ABA against human Adenosine A3 receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 308.3, ALogP -1.77, HBA 9, HBD 4, PSA 134.42, QED 0.52
Compound (SMILES): CN(C)CCCc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2)ccc1O
InChIKey: ZAGAUUVCYGSPBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor in Cos-7 transfected cell type using [3H]5-CT as radioligand
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 375.47, ALogP 4.2, HBA 4, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1/C=C/CN(C)C
InChIKey: AAFLHUGZAQQWED-SNAWJCMRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor in Cos-7 transfected cell type using [3H]5-CT as radioligand
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 387.48, ALogP 4.58, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: MCUDYWOOVOYIFL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.45, ALogP 4.46, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)O)cc3)ccc21
InChIKey: VQSWHITYDQDEMN-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of Retinoic acid receptor RAR gamma
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.49, ALogP 5.89, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: MFUVWXKOECUXRI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.41, ALogP 4.02, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): N=C(N)c1cccc(/C=C2\CCCC/C(=C\c3cccc(C(=N)N)c3)C2=O)c1
InChIKey: PHAIUFIPJBFOPT-JYFOCSDGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against thrombin.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): NCCCCCN
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 102.18, ALogP 0.07, HBA 2, HBD 2, PSA 52.04, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: DVBJBNKEBPCGSY-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)O)c1
InChIKey: BXQIAYMIOWYCGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor gamma containing residues
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 324.16, ALogP 4.25, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(OC)cc2)s1
InChIKey: VWOMMCGIMIJHDR-RVDMUPIBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.52, ALogP 4.46, HBA 5, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cc(C)c(Br)s1
InChIKey: ZTIUSUMCSZNDJL-UXBLZVDNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 382.32, ALogP 3.86, HBA 4, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CC1=C2CCc3cc(C)ccc3N2CCC1=O
InChIKey: SNEPAAKJPPNOQM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition constant against recombinant Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 227.31, ALogP 2.99, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3N)cc2)c2ccccc21
InChIKey: SVGQMUSTEVQPIA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 428.54, ALogP 4.56, HBA 4, HBD 2, PSA 78.67, QED 0.6
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: VOYMOBPSYVKQGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.54, ALogP 4.99, HBA 6, HBD 0, PSA 42.66, QED 0.45
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CQSHLVXKYIDMBX-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity using [125I]ABA against human Adenosine A3 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 529.94, ALogP 1.33, HBA 12, HBD 4, PSA 169.68, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: NAQUAVBNIYTIIS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibition of Rabbit muscle glycogen phosphorylase B.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.35, ALogP 4.04, HBA 6, HBD 3, PSA 156.07, QED 0.38
Compound (SMILES): CSCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: OMQKMJJDKHVGCK-LFCSJMILSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.96, ALogP 4.4, HBA 9, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): COc1cc(/C=C/c2ccc(N)cc2)cc(OC)c1
InChIKey: LGVZJSLFOMGJOS-ONEGZZNKSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) by UV-vis microplate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 255.32, ALogP 3.46, HBA 3, HBD 1, PSA 44.48, QED 0.67
Compound (SMILES): Cc1cc2c(cc1Sc1ncc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIKey: MFXZCSFIVCAYBX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation of Retinoid X receptor RXR beta
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.53, ALogP 5.65, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CC1=C2CCc3cc(C#Cc4ccccc4)ccc3N2CCC1=O
InChIKey: UCJOFTDYXWOYHL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 313.4, ALogP 4.09, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccccc2)s1
InChIKey: KMHHAGQMYNMKGL-RVDMUPIBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit reuptake of serotonin ([3H]5-HT) at serotonin transporter of rat midbrian
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 365.5, ALogP 4.45, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)c1
InChIKey: GPOYOJSIKVCUJH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 370.45, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)c1
InChIKey: YCTXGSMQPJYSCO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.45, ALogP 4.54, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): N=C(N)c1cccc(/C=C2/CCCC/C(=C/c3cccc(C(=N)N)c3)C2=O)c1
InChIKey: PHAIUFIPJBFOPT-WHYMJUELSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against thrombin.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: VNUIPDGLBJFCJN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibition of Rabbit muscle glycogen phosphorylase B.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.38, ALogP 4.14, HBA 5, HBD 3, PSA 122.16, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1C#CCN(C)C
InChIKey: HGLUOJRKGJMSNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor in Cos-7 transfected cell type using [3H]5-CT as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.47, ALogP 3.92, HBA 4, HBD 1, PSA 54.46, QED 0.68