lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: ZOGDIXCANQGWLS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.31, ALogP 4.99, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(Cl)c2)CC1.O=C(O)C(=O)O
InChIKey: AZEVMZVHMRVSOG-CALJPSDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 427.98, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): Cc1cc(=O)c(-c2ccc(Br)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: WFHGNFDDTVLOEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.3, ALogP 4.45, HBA 4, HBD 0, PSA 64.35, QED 0.63
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)cc1
InChIKey: NBIGPKBERNTXMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.43, ALogP 3.99, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(Cl)c(Br)c2-c2ccc(F)cc2)cc1
InChIKey: MLPPOAYZOPVCEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 428.71, ALogP 5.31, HBA 2, HBD 1, PSA 49.93, QED 0.61
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)P(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: HAPDXTZSXLSDOY-YPJJGMIRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: inhibitory activity measured against recombinant human Calpain-I receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 631.54, ALogP 6.71, HBA 5, HBD 2, PSA 101.57, QED 0.2
Compound (SMILES): OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIKey: MWUFPTXKMXBXKB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.3, ALogP 5.65, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccccc1)C2
InChIKey: AFYFVRFUDCLAKX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 321.42, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1)c1cccnc1
InChIKey: LOPWWKRHBBYKSR-ZXKDJJQISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 468.55, ALogP 4.43, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): Cn1c(Br)cc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: LQGJOUJCLYWGNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.29, ALogP 4.66, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): COc1cc(C(=O)C(=O)N2[C@@H]3CCC[C@H]2C(=O)OCC(COCc2ccccc2)COC3=O)cc(OC)c1OC
InChIKey: DQSYXHDHQFHTNV-XDNSSPFJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for inhibitory activity against human FKBP-12 rotamase
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 555.58, ALogP 2.58, HBA 10, HBD 0, PSA 126.9, QED 0.26
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1ccc(Oc2ccccc2)cc1)C(F)(F)F
InChIKey: RSMDAIDLRPIOSW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.4, ALogP 6.31, HBA 4, HBD 1, PSA 41.93, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: GNCURQFERCHEMV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.55, ALogP 4.05, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3cc4ccccc4cc3C2=O)CC1
InChIKey: YAWDPUHJRVVYKE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 443.55, ALogP 4.05, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1O
InChIKey: FGPJTMCJNPRZGF-JXMROGBWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c([N+](=O)[O-])cc2-c2ccc(F)cc2)cc1
InChIKey: VARCOCLGHFQCHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 360.37, ALogP 3.8, HBA 4, HBD 1, PSA 93.07, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1
InChIKey: UPERCWWUZZKHCL-LREOWRDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): COP(=O)(OC)C(=O)[C@@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIKey: UHWXBKNWABBLRY-VQCQRNETSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: inhibitory activity measured against recombinant human Calpain-I receptor
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 490.49, ALogP 3.68, HBA 7, HBD 2, PSA 120.03, QED 0.44
Compound (SMILES): CCOC(=O)[C@@H](CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: CJKYQKYPENHVEM-MUMRKEEXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: inhibitory activity measured against recombinant human Calpain-I receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.52, ALogP 3.42, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: BCAYSECFKPQNNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.89, ALogP 2.49, HBA 4, HBD 3, PSA 122.12, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: GIGNIFGLIYEKNN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCCC2
InChIKey: CDYVTVLXEWMCHU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.31, ALogP 2.39, HBA 4, HBD 1, PSA 52.32, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: HNVLBLIDXMRHHS-UBALQFROSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 726.92, ALogP 2.69, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(Cl)c(Cl)c2-c2ccc(F)cc2)cc1
InChIKey: AJCQRGLTXZINTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.26, ALogP 5.2, HBA 2, HBD 1, PSA 49.93, QED 0.68
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: PAHXYTGPSQGUMX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 547.5, ALogP 8.14, HBA 4, HBD 1, PSA 41.93, QED 0.21
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)c1ccccc1
InChIKey: ORTBBJOWXWISMK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 479.5, ALogP 7.12, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cc(I)c(OC)c(OC)c2)CC1.O=C(O)C(=O)O
InChIKey: FGFFJOHLMOLVEC-ASTDGNLGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 579.48, ALogP 4.05, HBA 6, HBD 1, PSA 63.27, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C=C(c3ccccc3)C2=O)CC1.O=C(O)C(=O)O
InChIKey: IDLLRKLCRRBGTJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 419.53, ALogP 3.05, HBA 5, HBD 0, PSA 53.09, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)cc1
InChIKey: RROZSWAPBMHDGH-KXEZBXAJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.59, ALogP 4.3, HBA 5, HBD 2, PSA 105.59, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: HUKNOHADSBATLH-OBGWFSINSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 499.66, ALogP 5.01, HBA 5, HBD 1, PSA 54.04, QED 0.28
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: XIMQLTCUQYUZQW-RREIPUBJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.95, ALogP 5.22, HBA 4, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: IEZMFLQSTWTPEP-LIMNOBDPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.98, ALogP 4.9, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: YQHMWTPYORBCMF-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: PSYVAIWGYVDYHN-FNORWQNLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): CCCCOP(=O)(OCCCC)C(=O)[C@@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIKey: MWEZKVCLKOPSLL-AVJYQCBHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: inhibitory activity measured against recombinant human Calpain-I receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.66, ALogP 6.02, HBA 7, HBD 2, PSA 120.03, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(=O)O
InChIKey: VFZJFAHWNRCGNG-CALJPSDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 461.53, ALogP 4.45, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): CN(C)C(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: CHFCDPZHINDKME-IOXBOXJCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.08, ALogP 4.95, HBA 4, HBD 1, PSA 79.37, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: HPJSHFVQFXNALY-FLUNURKVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 541.11, ALogP 6.2, HBA 5, HBD 1, PSA 85.36, QED 0.23
Compound (SMILES): CCCC(O)CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1
InChIKey: SHPZIIKLLBPVTQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 445.48, ALogP 6.55, HBA 4, HBD 1, PSA 41.93, QED 0.38
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)OCCCOC2=O
InChIKey: OAQFHXLWXQUXBQ-TXEJJXNPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for inhibitory activity against human FKBP-12 rotamase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 1.23, HBA 6, HBD 0, PSA 89.98, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: SBSSBXQUHSANOK-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 314.34, ALogP 3.49, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccccc1
InChIKey: XTFPQFGGTSOHSO-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 307.44, ALogP 4.13, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN1CC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: APDLVICBNVGZDB-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 366.48, ALogP 4.27, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CN1CC2(CCN(C[C@H](O)c3cccc(Br)c3)CC2)c2ccccc21
InChIKey: ASDXGPMFNYNVEB-FQEVSTJZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 401.35, ALogP 3.97, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: GPEHELODYHPXAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 401.94, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Fc1ccccc1-c1cc(S)c2cc3c(cc2n1)OCO3
InChIKey: RTKBTOBVVVSYDO-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization. (ITP)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 299.33, ALogP 4.06, HBA 4, HBD 1, PSA 31.35, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N2CCCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: VIYULCLTWYLIKW-KDPLRFIXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 754.97, ALogP 3.42, HBA 6, HBD 1, PSA 130.65, QED 0.48
Compound (SMILES): C=CCN1C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1
InChIKey: ZXIHEYCCEPAGMG-BWIPDQASSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 766.98, ALogP 3.64, HBA 6, HBD 2, PSA 139.44, QED 0.39
Compound (SMILES): CSc1nsnc1OC1CN2CCC1CC2
InChIKey: BIZYUCRYNCXWQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 257.38, ALogP 1.73, HBA 6, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): CCCCCCOc1nsnc1OC1CN2CCC1CC2
InChIKey: AZVUMUFNNDXLDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 311.45, ALogP 2.97, HBA 6, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WATVUOQHRHGCSA-AAGWLRKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1408.77
Compound (SMILES): COc1ccccc1N1CCN(C2CC3CC(NC4CC5CC(N6CCN(c7ccccc7OC)CC6)CC5C4)CC3C2)CC1.O=C(O)C(=O)O
InChIKey: CGIDVWVHYNNASF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 613.89, ALogP 5.35, HBA 7, HBD 1, PSA 43.45, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C2CC3CC(N4CCN(c5ccccc5OC)CC4)CC3C2)CC1.O=C(O)C(=O)O
InChIKey: PARFVJJHJKETMO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.69, ALogP 4.21, HBA 6, HBD 0, PSA 31.42, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C(=O)c3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: SPSPDRQKUPJAQN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 471.6, ALogP 4.26, HBA 5, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(=O)O
InChIKey: JFWORVFIKARBKX-LBEJWNQZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 462.42, ALogP 4.73, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): OCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: BGHDMTQKOHCXGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 360.22, ALogP 2.94, HBA 6, HBD 3, PSA 82.96, QED 0.65
Compound (SMILES): O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: XNYMOOHZPFZFJE-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 503.41, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): CCCCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: IBGYSLZJAPQZEL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 404.6, ALogP 5.87, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): NC(=O)CN(CCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KEOWJWUNPZAGBC-VVAXDPKNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 542.06, ALogP 4.14, HBA 5, HBD 2, PSA 130.66, QED 0.31
Compound (SMILES): O[C@H]1CCN(Cc2cccc(I)c2)C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: RZXQAOZBWNZIHX-WEWMHOHRSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 502.44, ALogP 4.64, HBA 3, HBD 1, PSA 26.71, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(OC)cc2)cc1
InChIKey: LOXZGCRYBAKNDQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(C)c1ccc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: KLTAQAWMGBHNIH-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 298.34, ALogP 3.82, HBA 4, HBD 3, PSA 77.76, QED 0.46
Compound (SMILES): CCOc1ccc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: JCSCQSJOWOUBQO-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 300.31, ALogP 3.1, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): Cc1ccc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: OHSMKVDMAWXYSR-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 270.28, ALogP 3.01, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(I)cc2)CC1
InChIKey: GLMUYARIPQRMIW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.36, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1OC
InChIKey: YRADLNGHQMLFDH-GQCTYLIASA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc3c2OCO3)CC1
InChIKey: UGPOUXCBUMYZLN-VAWYXSNFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 437.54, ALogP 3.16, HBA 6, HBD 1, PSA 63.27, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: YVJKQMXANLEZJO-PKNBQFBNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 437.54, ALogP 3.16, HBA 6, HBD 1, PSA 63.27, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1.O=C(O)C(=O)O
InChIKey: DNZQVEAPLYKXNP-LBEJWNQZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.42, ALogP 4.73, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(F)c2)cc1
InChIKey: LPYYOHCTDGHYSI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-FPOVZHCZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCCCCN1CCN(c2ccccc2OC)CC1
InChIKey: MGOGLRASNXTNEH-BUHFOSPRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 423.56, ALogP 3.44, HBA 5, HBD 1, PSA 54.04, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(-c3ccccc3)cc2)CC1
InChIKey: JOCSRIUJRNEKRZ-OBGWFSINSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.63, ALogP 5.09, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): O=C(O)C/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: LJZXVXGFHZARCP-SSDVNMTOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.95, ALogP 4.16, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\C(=O)O)c3cccnc3)cc2)cc1
InChIKey: YESGSLCHOFHHTO-PXLXIMEGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.51, ALogP 3.43, HBA 4, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(C3CCCCC3)CC2)c2ccccc2)cc1
InChIKey: QWYZPSAIFWTNDR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 430.64, ALogP 6.4, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(CC3CC3)CC2)c2ccccc2)cc1
InChIKey: BCMNXLOQQXTJGI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 9.35 nM (pChEMBL 8.029999732971191)
Descriptors: MW 402.58, ALogP 5.48, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): N=C(N)N1CCCCC1.O=S(O)O
InChIKey: LHOLQHOKFWITAM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 127.19, ALogP 0.37, HBA 1, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): O[C@H]1CCN(Cc2ccc(F)cc2)C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: NFSPGABTRZUJES-WEWMHOHRSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 394.53, ALogP 4.17, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): CC(C)Oc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: ZGOIWKZKTOHHFF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 445.48, ALogP 6.2, HBA 4, HBD 1, PSA 41.93, QED 0.43
Compound (SMILES): CC(C)N(CCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WSGAKKPWXZPETA-OAHLVZFQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 527.09, ALogP 6.06, HBA 4, HBD 1, PSA 87.57, QED 0.29
Compound (SMILES): CC(C)(C)Oc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: KUHXSXNKGUUNBT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 459.51, ALogP 6.59, HBA 4, HBD 1, PSA 41.93, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(SC)cc2)cc1
InChIKey: IJHGFEFPIKWXTF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 394.58, ALogP 5.08, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccs2)cc1
InChIKey: RVBUOUGRRSNQSV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 354.52, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): OC(CN(Cc1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: ZYFMOCYZDRPVGO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 479.5, ALogP 7.2, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/c2ccc(O)c(O)c2)c(C)c1
InChIKey: KQWCHFICGLBIJY-FNORWQNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.34, ALogP 3.92, HBA 3, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1OC
InChIKey: CBLQEXROOAZFPM-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.5
Compound (SMILES): CN1CC2(CCN(C[C@H](O)Cc3ccc(Br)cc3)CC2)c2ccccc21
InChIKey: DOOSVCDCTYOKQL-LJQANCHMSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.38, ALogP 3.84, HBA 3, HBD 1, PSA 26.71, QED 0.82
Compound (SMILES): CN1CC2(CCN([C@@H]3CN(Cc4cccc(I)c4)CC[C@H]3O)CC2)c2ccccc21
InChIKey: ISUWGPKMWKZLHR-DNQXCXABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 517.46, ALogP 3.71, HBA 4, HBD 1, PSA 29.95, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-ZVTOOCLDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1361.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: KFHNSIZACLSCMN-SODGFMKBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 797.01, ALogP 2.8, HBA 7, HBD 5, PSA 190.04, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: IFHSSGUGRIXWQU-NSTWBPGMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 738.89, ALogP 2.27, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2
InChIKey: XMOCLSLCDHWDHP-SWLSCSKDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of NLWAAQRYGRELRRMSD-K(FITC)-FVD from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CN1CC2(CCN([C@@H]3Cc4ccccc4C[C@H]3O)CC2)c2ccccc21
InChIKey: UHERVQZCMKWLRN-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 348.49, ALogP 3, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): COc1cccc(OC)c1C(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: ZJGOSGRZVNPMOZ-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.5
Compound (SMILES): O=C(O)CC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: CDTZYZWEPCKHSB-QFSHWATDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 470.98, ALogP 4.55, HBA 4, HBD 2, PSA 96.36, QED 0.45
Compound (SMILES): CN1CC2(CCN([C@@H]3CCCC[C@H]3O)CC2)c2ccccc21
InChIKey: NRCUGEUXKFLUED-QZTJIDSGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 300.45, ALogP 2.77, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2CNC(=O)/C=C/c2ccccc2)CC1
InChIKey: OUXSXBHPMQCPQT-FOCLMDBBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 441.57, ALogP 4.35, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
InChIKey: AYMYWHCQALZEGT-ORCRQEGFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of ACE in rabbit lung assessed as decrease in dansylglycine concentration after 5 mins by HPLC analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): OC(CN1CCC(c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: SGOVSIWKDDUZIG-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.3, ALogP 4.36, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN(CCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RERMKDAOFJRCJU-KXEZBXAJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.03, ALogP 5.28, HBA 4, HBD 1, PSA 87.57, QED 0.36
Compound (SMILES): CC(=O)O.CCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: LPQAFKVTSGAZIB-CGNUBNIBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 614.77, ALogP 1.79, HBA 7, HBD 4, PSA 174.99, QED 0.18
Compound (SMILES): O[C@H]1Cc2ccccc2C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: ZLZAFQPDXYRKBT-WBLOSPSNSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 333.48, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(N)c2)cc1
InChIKey: VYRFCOXDNIUBNQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 363.51, ALogP 3.94, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): OC(CN(Cc1cccc(OCC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: FVBBAHNTBILOOJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.42, ALogP 6.35, HBA 4, HBD 1, PSA 41.93, QED 0.36
Compound (SMILES): OC(CN(Cc1cccc(Oc2ccccc2)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: CIHVNYOIDZBRGS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 405.39, ALogP 5.55, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1cc(O)ccc1O
InChIKey: PFOGPGPNRKORCH-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric acid by spectroscopic analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2F)cc1
InChIKey: YILCDOBCWWTHSF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: TZZSVBXJFGPKDB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using [125I]-[D-Ala2]-deltorphin II as radioligand.
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 424.59, ALogP 6.27, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): CC1(C)OCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GJYOBLGVFLWCSJ-UYRQCKRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu receptor in rat brain using [3H]DAMGO
Measurement: Ki = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 551.64, ALogP 0.43, HBA 7, HBD 4, PSA 168.29, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CNC(=O)c3ccc4ccccc4c3)cc2)CC1.O=C(O)C(=O)O
InChIKey: VJSUYGBKMQLAAU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.6, ALogP 5.1, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): O=C(O)COc1cccc(-c2ocnc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: DSRSEEYZGWTODH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.44, ALogP 5.79, HBA 6, HBD 1, PSA 98.59, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc(I)c2)CC1.O=C(O)C(=O)O
InChIKey: FQFAEOHBSDKUHF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.36, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: FFUVITXFNNXCPG-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.5