lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccccc1C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIKey: CSQCMKYFLRHQKN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.4, ALogP 5.03, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: QNLHGXMASWFCEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424.3, ALogP 3.09, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CCCCCCCCCCc1ccc2[nH]cc(CCN)c2c1
InChIKey: TYGFQVPXFAQMRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.49, ALogP 5.35, HBA 1, HBD 2, PSA 41.81, QED 0.54
Compound (SMILES): COc1c(Br)cc(Br)cc1COCC(c1ccccc1)N1CCNCC1
InChIKey: SSSMQSQCNAOVLJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 484.23, ALogP 4.38, HBA 4, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: FNICBGZPBTURDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory effect on bovine Carbonic anhydrase IV
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 334.4, ALogP 0.29, HBA 7, HBD 2, PSA 132.11, QED 0.83
Compound (SMILES): COc1ccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)cc1
InChIKey: FSEPNMHZPYCNIX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.43, ALogP 4.9, HBA 4, HBD 1, PSA 33.73, QED 0.59
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: DFLDWAZRXNATBE-OPEKNORGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.35, ALogP 2.85, HBA 7, HBD 4, PSA 90.27, QED 0.41
Compound (SMILES): CC(C)(C)NCC(O)COc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: IIRVBYOIXYNPRC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 375.3, ALogP 2.49, HBA 6, HBD 4, PSA 77.91, QED 0.61
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(OC(C)C2=NCCN2)c(Cl)c1
InChIKey: SJVFSIQHUZNKAD-RPPGKUMJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria
Measurement: Kd = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 445.39, ALogP 3.25, HBA 7, HBD 3, PSA 87.47, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(-c2ccccc2)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: DAVZLVYISUEAQE-GQDBRDKRSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Chymotrypsin
Measurement: IC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 928.93
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(Oc2ccccc2)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: DXPGMMXRSXDODO-DSUVQJOGSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Chymotrypsin
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 944.93
Compound (SMILES): CC(C)c1ccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: SQFZQANUUQNKOW-RJKVPWIASA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Chymotrypsin
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 894.92
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(F)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: JAXFJECJQZDFJS-XHEPKHHKSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 870.83
Compound (SMILES): C/C(=N\N=C(/S)N1CCN(C)CC1)c1cccc(Br)c1
InChIKey: UAZNXOYVBZODMC-LFIBNONCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2 from Plasmodium falciparum
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.31, ALogP 2.71, HBA 3, HBD 1, PSA 31.2, QED 0.38
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C/c1ccccc1)C2
InChIKey: RNXZIQREMYDCBE-YOCRKOMBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity towards Opioid receptor delta 1
Measurement: EC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 415.53, ALogP 4.35, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NNOFYWJFSHHUJW-NDYAMACHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 618.77, ALogP 4.39, HBA 5, HBD 5, PSA 118.89, QED 0.16
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2
InChIKey: YVMTWTZIAIUURI-XDHOZWIPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(=O)O[C@@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-UDNWOFFPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)=CC[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(C)C2C5
InChIKey: MKCNXIXFBHSWPM-CAQJENOZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity towards Opioid receptor delta 1
Measurement: EC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 440.59, ALogP 5.58, HBA 3, HBD 2, PSA 48.49, QED 0.51
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12CC(=C(C)C)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: MKHNANMCTRPLDO-BXQCVQRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity towards Opioid receptor delta 1
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.59, ALogP 5.45, HBA 3, HBD 2, PSA 48.49, QED 0.5
Compound (SMILES): COc1cccc(C23CCN(C)C(C2)/C(=C\c2ccccc2)C(=O)C3)c1
InChIKey: QZJJWXHOVZHRTH-DEDYPNTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.46, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(C/C=C/c2ccccc2)C1C5
InChIKey: VHAISVIZOZORLQ-TYSZLRMISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity towards Opioid receptor delta 1
Measurement: EC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 488.63, ALogP 6.33, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): Cc1cccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)c1
InChIKey: CBBRCRGHYBDUFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 372.44, ALogP 3.52, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FMXIXTFJNJQPIE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: The compound was evaluated for intrinsic activity against human cloned 5-hydroxytryptamine 1B receptor; full agonist
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 392.5, ALogP 2.71, HBA 4, HBD 2, PSA 74.59, QED 0.68
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C(\C)c1ccccc1)C2
InChIKey: LDDLOXPGPQDUOX-WYNUPRQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity towards Opioid receptor delta 1
Measurement: EC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.56, ALogP 4.74, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: XAJQUFSHSHLOKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.41, ALogP 6.98, HBA 4, HBD 1, PSA 72.56, QED 0.35
Compound (SMILES): CC1(C)OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: NXERGIJHYVUXHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 360.41, ALogP 3.48, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OKKGDLZWFJTBDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UOFYCFMTERCNEW-ADEYADIWSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in rat enterocyte brush border membrane
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 585.56, ALogP 2.45, HBA 8, HBD 5, PSA 156.99, QED 0.24
Compound (SMILES): O=S(=O)(/C=C/c1ccc2ccccc2c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: OGXBIMFCHYUAFQ-ISLYRVAYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 468.6, ALogP 7.04, HBA 4, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SSUJSRHMLFBGKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 392.86, ALogP 3.87, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)cc2F)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VGLWOZUXEPKTLV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay
Measurement: IC50 < 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: NSOLEUGGZJTHNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.41, ALogP 3.35, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CN1CC=C(c2ccc(O)c(O)c2)CC1
InChIKey: STKXSZGYJMADCX-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase using 10 uM qBH2 and 50 uM NADH assays
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 205.26, ALogP 1.82, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CC1(C)OC(=O)C(Oc2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CSYDLWAKOSNOAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: MTPQCSUYJXVPPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 376.41, ALogP 3.35, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CC(=O)O[C@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-RTBKNWGFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(Cl)cc1
InChIKey: KWVHTJRFJCTACX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.86, ALogP 6.61, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: WOMCGBFNBSIIEA-JITJBCMDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: The compound was tested for binding activity against muscarinic acetylcholine receptor M3, using [3H]-QNB as the radioligand.
Measurement: Ki = 0.0986 nM (pChEMBL 10.010000228881836)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C\c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JLMRSZXETXDEJC-JAFNVPGYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity towards Opioid receptor delta 1
Measurement: EC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 488.63, ALogP 6.19, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C(/C)c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: JIODEYLJTASFJC-KQVVFFMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity towards Opioid receptor delta 1
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 502.66, ALogP 6.58, HBA 3, HBD 2, PSA 48.49, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: DHDKBEUMKYAQFE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: The compound was evaluated for intrinsic activity against human cloned 5-hydroxytryptamine 1B receptor
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 437.59, ALogP 3.42, HBA 5, HBD 1, PSA 51.29, QED 0.79
Compound (SMILES): C/C=C1\C[C@@]23Cc4c([nH]c5ccccc45)[C@@H]1[C@@]21CCN(C)C3Cc2ccc(OC)c(O)c21
InChIKey: LCAPOJSUBMKLGT-XCXOOCPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonistic activity towards Opioid receptor delta 1
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 426.56, ALogP 5.06, HBA 3, HBD 2, PSA 48.49, QED 0.54
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
InChIKey: CKUAMXWZIHXZJC-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by competitive fluorescence polarization assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 583.68, ALogP 4.77, HBA 8, HBD 1, PSA 128.67, QED 0.25
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(CCc2ccccn2)cc1
InChIKey: FPGBQKOCQJXRCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 526.56, ALogP 7.14, HBA 5, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(OCc2ccccn2)cc1
InChIKey: WWFHJMOXDLBQPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 528.53, ALogP 6.93, HBA 6, HBD 1, PSA 94.68, QED 0.23
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(C)C)cc1
InChIKey: QMKXLHIRXIYHRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.5, ALogP 7.08, HBA 4, HBD 1, PSA 72.56, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccc2ccccc2c1
InChIKey: YSHIHBNJUPKMRT-ATTQYFOMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-MXQSGTKOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc(C(F)(F)F)c1
InChIKey: KRCPVLWZQMKRME-XBMUEBEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 556.59, ALogP 2, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1
InChIKey: QNTNWSQRMBFBSH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): C[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JXRKSYPTADMDFW-AQYZNVCMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 387.48, ALogP 0.52, HBA 4, HBD 3, PSA 130.88, QED 0.25
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1
InChIKey: VSFNKZHGNMFXQU-JRZJBTRGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.47, ALogP 0.72, HBA 4, HBD 5, PSA 144.17, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-NWZLQDFTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)nc1
InChIKey: LPLZFZAIOWVRTJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cn1
InChIKey: KAPNJGZVRYPTJW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccc(Cl)c(Cl)c1
InChIKey: JLNWZEIIEIIPES-OBONGRFPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 557.48, ALogP 2.29, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: STSWKOTUOJVWJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Dissociation constant of [3H]DPCPX binding to adenosine A1 receptor(AR) at 5 nM
Measurement: Kd = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 505.57, ALogP 2.43, HBA 8, HBD 2, PSA 135.92, QED 0.34
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measured after 1 hr by ADP-quest assay
Measurement: IC50 = 26290 nM (pChEMBL 4.579999923706055)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CC[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: VLBYXUBKMAZVDQ-FQECFTEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 401.51, ALogP 0.91, HBA 4, HBD 3, PSA 130.88, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ADJMJKXFLFWWJY-JCLDGROQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)
Measurement: EC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 1194.42
Compound (SMILES): C[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JXRKSYPTADMDFW-NZEUDUFCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 387.48, ALogP 0.52, HBA 4, HBD 3, PSA 130.88, QED 0.25
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
InChIKey: STFIELBPKGAKNX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 302.42, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): Nc1cccc(C#CCCN2CC=C(c3ccccc3)CC2)c1
InChIKey: KHTVRVDYYAMNRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against serotonin 5-hydroxytryptamine 1A receptor using radioligand [3H]8-OH-DPAT binding assay
Measurement: Ki = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 302.42, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): c1ccc(N2CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: IISXJCNRUSFNIM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: The compound was tested for binding affinity nisoxatine ligand
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 369.51, ALogP 5.01, HBA 3, HBD 0, PSA 11.41, QED 0.49
Compound (SMILES): C(#Cc1ccncc1)CCN1CC=C(c2ccccc2)CC1
InChIKey: VPUYNZMAEQVXFX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CC1(C)OC(=O)C(C(=O)c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SBPBUYQZVFIIBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 370.43, ALogP 3.06, HBA 5, HBD 0, PSA 77.51, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3c(C)cccc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: GSXITRJJYMGHDZ-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: The compound was evaluated for intrinsic activity against human cloned 5-hydroxytryptamine 1B receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.59, ALogP 3.42, HBA 5, HBD 1, PSA 51.29, QED 0.79
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: FWIFZCRXGVVJKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 421.42, ALogP 5.96, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC
InChIKey: DGGKRIGJIQRXQD-LLVKDONJSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.33, ALogP 1.31, HBA 6, HBD 2, PSA 89.38, QED 0.61
Compound (SMILES): CC1(C)OC(=O)C(Sc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KFKIOJSNPDLTTQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 374.48, ALogP 3.93, HBA 5, HBD 0, PSA 60.44, QED 0.76
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OEUFTIBZEDUUCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against U-937 microsomal COX-1; 1-3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.42, ALogP 3.22, HBA 5, HBD 0, PSA 69.67, QED 0.79
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Evaluated for binding towards Dopamine receptor D2 using [3H]-spiperone as radioligand, in cloned mammalian receptors expressed in CHO-K1 cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1
InChIKey: YLTJLEXSNAEPFO-GAJHUEQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand
Measurement: Ki = 1971 nM (pChEMBL 5.710000038146973)
Descriptors: MW 346.47, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: NTRNTTCHZGZBAI-AHTKWCMKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was evaluated for its 50% inhibitory concentration against human protease enzyme plasmin
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 617.7, ALogP -0.19, HBA 8, HBD 6, PSA 235.61, QED 0.07
Compound (SMILES): C/C(=C/C(F)=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: HHVLEXNKNICHEL-CBDUVFOUSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 249.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCN1CCC[C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding towards Dopamine receptor D2 expressed in CHO-K1 cells using [3H]U-86170
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIKey: XZZUNARGJTUDCF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O
InChIKey: OAIPPRYRUKGVPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 316.3, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: QYAGHNCHSVGMMO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): O[C@H]1[C@H](O)CNC[C@@H]1O
InChIKey: RMCNETIHECSPMZ-SCDXWVJYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Compound was evaluated for inhibition of beta-galactosidase from aspergillus oryzae (sigma G 7256).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09848
Assay: Inhibition of lactase by HPLC
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: JVQAWDWMCIUAAP-PFBJBMPXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its 50% inhibitory concentration against cow protease enzyme trypsin
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 605.74, ALogP 1.34, HBA 6, HBD 5, PSA 189.08, QED 0.07
Compound (SMILES): Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: ZXVONLUNISGICL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arrestin translocation after 5 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 198.13, ALogP 1.52, HBA 5, HBD 1, PSA 106.51, QED 0.57
Compound (SMILES): Fc1ccc(C(OCCN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)c2ccc(F)cc2)cc1
InChIKey: UAKDULMGTDUKRO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 575.65, ALogP 8.15, HBA 3, HBD 0, PSA 21.7, QED 0.18
Compound (SMILES): CC(C)(C)c1ccccc1O
InChIKey: WJQOZHYUIDYNHM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 150.22, ALogP 2.69, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: ZKCLTMKNJCSCFH-QWHMLTOOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of 3[H]ATRA binding to retinoid acid receptor gamma expressed in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.61, ALogP 7.45, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C(F)/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: VKZJAKMQGKQVKR-UKWPUHOFSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of 3[H]ATRA binding to retinoid acid receptor gamma expressed in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCc1c(O)c(C(=O)CC)cc(Cl)c1OC(C(=O)O)c1ccccc1
InChIKey: VRXQBTAASDYONU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.84, ALogP 4.8, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CCCOC(=O)c1c(-c2cccc(Cl)c2)nc(CC)c(C(=O)SCCC)c1CC
InChIKey: RPTCJTNYKDJGHU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434, ALogP 6.38, HBA 5, HBD 0, PSA 56.26, QED 0.43
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccccc2)c1
InChIKey: NJGMBFCAJFNIBI-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.29, ALogP 2.82, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): CCCc1cc2c(CC)noc2c(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: ZNFQACQKTCDXGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 381.47, ALogP 5.5, HBA 4, HBD 1, PSA 72.56, QED 0.53
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Oc2ccccc2)cc1
InChIKey: LRORBXJLWLYGAX-UVTDQMKNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Strand transfer inhibitory activity against HIV-1 integrase
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 284.27, ALogP 3.03, HBA 4, HBD 2, PSA 83.83, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1CC
InChIKey: MSNWJDZMEHZCQN-KNTRCKAVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membrane
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 343.42, ALogP 4.27, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)CC2)cc1
InChIKey: WNOZERPNFJNXMQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.58, ALogP 0.19, HBA 8, HBD 2, PSA 116.74, QED 0.57
Compound (SMILES): CCCCCCCCCCC(=O)O
InChIKey: ZDPHROOEEOARMN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as reduction in forskolin-stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 20 mins by cAMP assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 186.29, ALogP 3.6, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): CCCCCCC(=O)O
InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 130.19, ALogP 2.04, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): Oc1ccccc1-c1ccccc1
InChIKey: LLEMOWNGBBNAJR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 170.21, ALogP 3.06, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCC(=O)O
InChIKey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation preincubated for 5 mins followed by forskolin stimulation and measured after 15 mins by radioactive assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 228.38, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): [N-]=[N+]=[N-].[Na+]
InChIKey: PXIPVTKHYLBLMZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 42.02, ALogP 0.87, HBA 0, HBD 0, PSA 58.7, QED 0.22
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(F)c3)cc2oc1=O
InChIKey: XGJZBERLEOSMIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.31, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1c[nH]c2ccc(Cl)cc12
InChIKey: CJOXJJYSFBAIOV-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 265.65, ALogP 2.37, HBA 3, HBD 3, PSA 90.39, QED 0.45
Compound (SMILES): NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: FBTSQILOGYXGMD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.19, ALogP 0.25, HBA 5, HBD 3, PSA 126.69, QED 0.5
Compound (SMILES): Nc1ccc(O)cc1
InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: OLKYAFAQLVOQDG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 280.32, ALogP 3.99, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIKey: LRYCEYYGXGCVJT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 310.35, ALogP 4, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): CCCCCCCCCC(=O)O
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 172.27, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): C/C(=C/C=C/C(C)=C(\F)C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: CIDIUAOPKQNEKM-GRAGKPCESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of 3[H]ATRA binding to retinoid acid receptor gamma expressed in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(=C\C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: BQLBHCZTEOUMEY-FETGSKBQSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of 3[H]ATRA binding to retinoid acid receptor gamma expressed in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CCOc1c(/C(=C\C=C\C(C)=C\C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: IOTZBRPLBMULMD-KLGKYMQISA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of 3[H]ATRA binding to retinoid acid receptor gamma expressed in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): CCCCCCCC(=O)O
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT1-expressing S2 cells
Measurement: Ki = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 144.21, ALogP 2.43, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCCCCCCCCC(=O)O
InChIKey: POULHZVOKOAJMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 200.32, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): O=c1ccoc2ccc(OCc3ccccc3)cc12
InChIKey: IGTIIYNFBAHPEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): COC(=O)c1ccc(O)cc1
InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 152.15, ALogP 1.18, HBA 3, HBD 1, PSA 46.53, QED 0.61