lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCCCCCC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: CQGUKDZSAPDCJL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase-I, Matrix metalloprotease-8
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.44, ALogP 4.05, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase-I, Matrix metalloprotease-8
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.31, ALogP 2.1, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC1=NCCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MGQKPZVSWAKTTK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.8, HBA 6, HBD 3, PSA 112.71, QED 0.44
Compound (SMILES): NC1=NCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: USRGEBOLBAUWHB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.41, HBA 6, HBD 3, PSA 112.71, QED 0.47
Compound (SMILES): CCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: XWZIZWWEAJZAMO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 2.37, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIKey: VRFHDRZAAWMJKZ-NBGIEHNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to stimulate binding to kappa-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes, blocked with 6 nM nor-binaltorphimine (nor-BNI)
Measurement: ED50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 421.59, ALogP 4.91, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: BEIQTGVHNZJBMA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 430.3, ALogP 3.86, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): N=C1NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PQVFCLMXCUWYFV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.36, ALogP 4.23, HBA 4, HBD 4, PSA 110.21, QED 0.42
Compound (SMILES): CN(C)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XPKNJXWMMWULIE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 458.35, ALogP 4.46, HBA 5, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): CN1CCN=C1N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HSOCJKVGABNCFC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: UTWJCPYPHXPKCM-HOPUUNBDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Affinity for human Prostaglandin D2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 4.72, HBA 5, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: QGPSFIYTQAONCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of EGF-receptor tyrosine kinase in intact cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.46, ALogP 2.76, HBA 7, HBD 3, PSA 98.22, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): Cc1cccc(SCC(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: JQFLCIIQNZIBOE-ONFJWMFVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Affinity for human Prostaglandin D2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.6, ALogP 4.01, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O
InChIKey: BMIZBCVEHSUUNO-UHFFFAOYSA-N
Target: DNA replication ATP-dependent helicase/nuclease DNA2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51530
Assay: Binding affinity to flag-tagged recombinant DNA2 (unknown origin) expressed in 293T cells assessed as reduction in DNA2-substrate complex formation using flap DNA substrate by EMSA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 234.17, ALogP 1.55, HBA 5, HBD 2, PSA 113.56, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alphaIIb-beta3 adhesion to human citreated platelets
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): COc1cccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)c1
InChIKey: JSPJGKUIWGWCRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Tested for inhibition of protein tyrosine kinase Csk phosphorylation in intact cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) interaction to full length PA E733C mutant expressed in Escherichia coli by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.23, ALogP 1.13, HBA 8, HBD 6, PSA 164.75, QED 0.28
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1
InChIKey: KGUVBHLPMGERAT-NIYFSFCBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23097
Assay: Inhibition of rat matrix metalloprotease 13
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 374.42, ALogP 3.64, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCO)c1
InChIKey: MDPXBTVEVMPBMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
InChIKey: NXNQLECPAXXYTR-LCYFTJDESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 residues) expressed in baculovirus infected sf21 cells using biotinylated peptide substrate incubated for 15 mins followed by addition of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHJ5
Assay: Inhibition of [3H]BRL-43694 binding to 5-hydroxytryptamine 3 receptor in NG cells 108-15
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): O=C(N[C@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-HXBUSHRASA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CCCCCCC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: CQGUKDZSAPDCJL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of collagenase-3, Matrix metalloprotease-13
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 380.44, ALogP 4.05, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of collagenase-3, Matrix metalloprotease-13
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 310.31, ALogP 2.1, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIKey: VRFHDRZAAWMJKZ-NBGIEHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to stimulate binding to mu-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes, blocked with 6000 nM CTAP
Measurement: ED50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.59, ALogP 4.91, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): N=C1NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PQVFCLMXCUWYFV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 483.36, ALogP 4.23, HBA 4, HBD 4, PSA 110.21, QED 0.42
Compound (SMILES): CN(C)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XPKNJXWMMWULIE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 458.35, ALogP 4.46, HBA 5, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): CN1CCN=C1N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HSOCJKVGABNCFC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: UTWJCPYPHXPKCM-HOPUUNBDSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Affinity for Prostaglandin I2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 4.72, HBA 5, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: QGPSFIYTQAONCS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-receptor kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.46, ALogP 2.76, HBA 7, HBD 3, PSA 98.22, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): Cc1cccc(SCC(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: JQFLCIIQNZIBOE-ONFJWMFVSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Affinity for Prostaglandin I2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.6, ALogP 4.01, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O
InChIKey: BMIZBCVEHSUUNO-UHFFFAOYSA-N
Target: DNA replication ATP-dependent helicase/nuclease DNA2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51530
Assay: Inhibition of nuclease activity of flag-tagged recombinant DNA2 (unknown origin) expressed in 293T cells using [32P]-labeled flap DNA substrate incubated for 15 mins by denaturing PAGE method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.17, ALogP 1.55, HBA 5, HBD 2, PSA 113.56, QED 0.6
Compound (SMILES): COc1cccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)c1
InChIKey: JSPJGKUIWGWCRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested for inhibition of EGF-receptor tyrosine kinase in intact cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampal membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha from human KB3 cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 322.23, ALogP 1.13, HBA 8, HBD 6, PSA 164.75, QED 0.28
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor using [3H]5-HT in pig striatum + frontalCortex
Measurement: Ki = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.31, ALogP 2.1, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): N=C1NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PQVFCLMXCUWYFV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against kallikrein
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 483.36, ALogP 4.23, HBA 4, HBD 4, PSA 110.21, QED 0.42
Compound (SMILES): CN(C)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XPKNJXWMMWULIE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against kallikrein
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.35, ALogP 4.46, HBA 5, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): CN1CCN=C1N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HSOCJKVGABNCFC-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity against kallikrein
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: QGPSFIYTQAONCS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 389.46, ALogP 2.76, HBA 7, HBD 3, PSA 98.22, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): COc1cccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)c1
InChIKey: JSPJGKUIWGWCRE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-receptor kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 1C receptor of pig choroid Plexus
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta from human KB3 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 322.23, ALogP 1.13, HBA 8, HBD 6, PSA 164.75, QED 0.28
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Inhibition of [3H]pyrilamine binding to Histamine H1 receptor in rat cortex
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro binding affinity against matrix metalloprotease 9
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 310.31, ALogP 2.1, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism in muscarinic M3 receptor in guinea pig left atria
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Inhibition of [3H]pyrilamine binding to Histamine H1 receptor in rat cortex
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 of bovine striatum
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro binding affinity against matrix metalloprotease 13
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 310.31, ALogP 2.1, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 of bovine striatum
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed in HEK cells after 4 hrs
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Human immunodeficiency virus type 2 integrase (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P89582
Assay: Inhibitory concentration of compound against 3'-processing of HIV-2 integrase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]DTG binding to sigma receptor in rat hippocampus
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as increase of cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Human immunodeficiency virus type 2 integrase (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P89582
Assay: Inhibitory concentration of compound against strand transfer of HIV-2 integrase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D3 in bovine cortex
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]DTG binding to sigma receptor in rat hippocampus
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-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 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Leishmania major
UniProt: Q4QEW7
Assay: Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured after 60 secs
Measurement: IC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86