lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: UZDYVPXQTKXZGD-PKNMDTBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to opioid receptor delta in P2 membrane preparation of rat brain
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 767.89, ALogP -2.26, HBA 10, HBD 10, PSA 307.03, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: FWGXLJYMZWCJJV-RCEFDBTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for agonist activity against delta opioid receptor mouse vas deferens
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 783.88, ALogP -0.67, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCCO)c1
InChIKey: CTVCWMDGTLMFFO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 450.41, ALogP 3.65, HBA 7, HBD 1, PSA 74.97, QED 0.56
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
InChIKey: VBHKTXLEJZIDJF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: MEK Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.21, ALogP 1.28, HBA 6, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncnc1
InChIKey: NOWBVVFEIZJKLJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro inhibition of cytochrome P450 19A1 by rat ovarian microsomes incubated with [3H]androstenedione and NADPH-generating system.
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 343.26, ALogP 5.53, HBA 2, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Brc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: FCKKUEPMSPRIAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 277.17, ALogP 3.31, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: UQGGPCQNHJCOPS-PKNBQFBNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor using N-[3H] cyclohexyladenosine in rat forebrain membranes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: IENQPUVVSDIXCT-UTKZUKDTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 429.59, ALogP 3.34, HBA 6, HBD 4, PSA 93.45, QED 0.34
Compound (SMILES): COc1ccccc1N1C(=O)C2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)C2C1=O
InChIKey: LWIKTGSKAFPMNH-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.45, ALogP 3.39, HBA 6, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QKMLZRRUSQKQLB-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.87, ALogP 5.05, HBA 5, HBD 0, PSA 80.75, QED 0.35
Compound (SMILES): O=C1C2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)N1c1ccc2c(c1)OCO2
InChIKey: RXBBADNPSHEPGM-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.43, ALogP 3.11, HBA 7, HBD 0, PSA 99.21, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: AQJSRAHLXWDLEG-ZHACJKMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.41, ALogP 2.88, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: PKMVDYSKPDHRLR-KOSHJBKYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 465.62, ALogP 4.4, HBA 5, HBD 5, PSA 104.45, QED 0.29
Compound (SMILES): O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1
InChIKey: VWFCHDSQECPREK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: CPE reduction assay: The activity of cidofovir (CDV), cyclic cidofovir (cCDV), and 1-O-hexadecylpropanediol-3-cCDV (HDP-cCDV) were tested for antiviral activity in human foreskin fibroblasts infected with vaccinia virus or cowpox virus by measuring the dose dependent reduction in cytopathic effect (CPE). Preliminary vaccinia and cowpox EC50 values were determined in a CPE reduction assay in human foreskin fibroblast (HFF) cells.
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 279.19, ALogP -1.66, HBA 7, HBD 4, PSA 147.9, QED 0.45
Compound (SMILES): O=C(CBr)Nc1cccc(Cn2c3c(c4ccccc42)C[C@@]2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: HDUSMYFDADSZOJ-FWJDJVLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for binding affinity against mu opioid receptor using [3H]DAMGO as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 640.58, ALogP 5.43, HBA 6, HBD 3, PSA 86.96, QED 0.25
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)C[C@@H]2O
InChIKey: JKXQVOVVTTUXHT-QLQJRFMMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist efficacy as effective concentration to stimulate binding of [35S]GTP-gamma-S, at human Adenosine A1 receptor
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 363.85, ALogP 2.14, HBA 7, HBD 3, PSA 96.09, QED 0.72
Compound (SMILES): c1ccc(CCN2CCN(c3ncnc4c(-c5ncccn5)c5n(c34)CCCC5)CC2)cc1
InChIKey: XIKLXZWNLSQCAS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 439.57, ALogP 3.59, HBA 7, HBD 0, PSA 62.97, QED 0.47
Compound (SMILES): Cc1nc(-c2c3n(c4c(N5CCN(CCc6ccccc6)CC5)ncnc24)CCCC3)no1
InChIKey: TVIMLLXCVONVMK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 443.56, ALogP 3.49, HBA 8, HBD 0, PSA 76.11, QED 0.47
Compound (SMILES): COC(=O)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: OKYABJMUNNWPDJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 419.53, ALogP 2.92, HBA 7, HBD 0, PSA 63.49, QED 0.59
Compound (SMILES): N#Cc1c2n(c3c(NS(=O)(=O)Cc4ccccc4)ncnc13)CCCC2
InChIKey: KFQUMKPKLQOAFG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 367.43, ALogP 2.58, HBA 6, HBD 1, PSA 100.67, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: NYQPLPNEESYGNO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory constant for murine Wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 573.57, ALogP 1.29, HBA 11, HBD 7, PSA 248.43, QED 0.12
Compound (SMILES): Cc1nc(-c2c3n(c4c(N5CCN(CCc6ccccc6)CC5)ncnc24)CCCC3)sc1C
InChIKey: QRCGJSMPOQYGMN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.66, ALogP 4.87, HBA 7, HBD 0, PSA 50.08, QED 0.41
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(O)c2C1
InChIKey: SWQROGXQGSMWNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.57, ALogP 3.9, HBA 5, HBD 1, PSA 70.08, QED 0.5
Compound (SMILES): CCCN(CCC)C1COc2cccc(OC)c2C1
InChIKey: GOWYIQOIWRLZLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 263.38, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZZHKHRXDQLQSFW-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.59, ALogP 4.01, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5c[nH]c6ccccc56)CC4)ncnc13)CCCC2
InChIKey: FMKRSOMSQRDCJI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.54, ALogP 3.49, HBA 6, HBD 1, PSA 76.77, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2c3n(c4c(N5CCN(CCc6ccc(F)c(F)c6)CC5)ncnc24)CCCC3)c1OC
InChIKey: DQBOLYOAFHZWDL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 590.68, ALogP 4.36, HBA 8, HBD 1, PSA 84.75, QED 0.31
Compound (SMILES): C=CC=O
InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 56.06, ALogP 0.37, HBA 1, HBD 0, PSA 17.07, QED 0.31
Compound (SMILES): Cn1cc(CCN)c2c3c(ccc21)OCCC3
InChIKey: CCGPJPFGXFZHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1C receptor in pig choroid plexus using [3H]mesulergine as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 230.31, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.86
Compound (SMILES): CN(C)CCc1cn(C)c2ccc3c(c12)CCCO3
InChIKey: IQIJKZDKEPJSMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1C receptor in pig choroid plexus using [3H]mesulergine as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 258.36, ALogP 2.61, HBA 3, HBD 0, PSA 17.4, QED 0.84
Compound (SMILES): O=C(Nc1cccnc1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: YEHNDLQWKSUNTD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.58, ALogP 4.06, HBA 7, HBD 1, PSA 79.18, QED 0.42
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4N=C=S)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: JCQWJWBJYMMVMR-KZRDDEGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for binding affinity against mu opioid receptor using [3H]DAMGO as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: OXVIDGHUFWUYCY-KZRDDEGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for binding affinity against mu opioid receptor using [3H]DAMGO as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GJDQYWYMCFMZIM-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: AASZEODWFQQIRF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.55, ALogP 4.93, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(N)=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: RFYZESCOUUACOW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 385.42, ALogP 1.24, HBA 7, HBD 2, PSA 125, QED 0.6
Compound (SMILES): CCN(CC)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: NFIXBCVWIPOYCD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.41, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(c1ccccc1)C1NC(c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12
InChIKey: WMWJWVVDNQAKMI-QINBWVTOSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.34, ALogP 4.7, HBA 4, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: ASKACUUUNFXIND-PHPBVZTRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]- AB-MECA from human adenosine A3 receptor expressed in HEK cell in the absence of ADA
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 277.28, ALogP -1.32, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C[C@@H]2O
InChIKey: BWHAIDUMUGNTQL-BZIRYSOJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 511.75, ALogP 3, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: BLPNNGLJLMTUHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using [3H]5-HT
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 320.32, ALogP 2.92, HBA 4, HBD 1, PSA 32.57, QED 0.75
Compound (SMILES): O=C1[C@H]2C(c3ccccc3)NC3(Cc4ccccc4C3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: HEPQVZVAIWEDTC-WELAQSEPSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.36, ALogP 4.98, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AGCJNWSEWOWGRS-DDDALXFXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ISZYFLVJJCPYGN-NFPQMFLLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- ZM-241385 from human adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)NC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: UXPTXBKAXWFVIX-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.33, ALogP 4.26, HBA 5, HBD 1, PSA 83.55, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: NTZGJPKDNJJWLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 363.46, ALogP 2.89, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)NC3(Cc4ccccc4C3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: HEPQVZVAIWEDTC-OJSMNCEXSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.36, ALogP 4.98, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: BUOKJEIZVUAMBO-RFFHHDCGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]- AB-MECA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 379.85, ALogP 1.11, HBA 8, HBD 4, PSA 116.32, QED 0.59
Compound (SMILES): CCNC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: HXAMYHYXTZMWQW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: O35379
Assay: Effective concentration to inhibit MRP1 in potentiation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.55, ALogP 3.16, HBA 6, HBD 1, PSA 66.29, QED 0.6
Compound (SMILES): NC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: PRXCGBDDTBLDKY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: O35379
Assay: Effective concentration to inhibit MRP1 in potentiation assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 440.5, ALogP 2.51, HBA 6, HBD 1, PSA 80.28, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-ANYOKISRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccc2ccccc2c1
InChIKey: PMFBLJXNSAHZSG-BMRADRMJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: The compound was evaluated for inhibition of cathepsin L
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 448.52, ALogP 4.41, HBA 3, HBD 2, PSA 89.26, QED 0.31
Compound (SMILES): Cc1cccc2c1CCCC2N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: PYQRZQXALHGAGL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor kappa 1
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 375.52, ALogP 3.8, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1[C@@H]2C(c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: GJBKHERUHLYHAT-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.42, ALogP 3.29, HBA 7, HBD 0, PSA 123.89, QED 0.25
Compound (SMILES): Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4)NC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1Cl
InChIKey: NRQOSUFGOBXBPM-JAZPPYFYSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.91, ALogP 3.92, HBA 5, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: DCFYVNHQUVKFKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 248.37, ALogP 2.62, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: SXQXVKRTZHDMCP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 400.53, ALogP 3.39, HBA 6, HBD 0, PSA 60.98, QED 0.66
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCNC1
InChIKey: CIRSPTXGPFAXRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 189.23 nM (pChEMBL 6.71999979019165)
Descriptors: MW 198.27, ALogP 2.54, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CC(C)CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: VKTKNQNJFOZBEQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.35, ALogP 4.9, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): NCCCON
InChIKey: VSZFWDPIWSPZON-UHFFFAOYSA-N
Target: Mitochondrial 2-oxodicarboxylate carrier (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ09
Assay: Competitive inhibition of mouse kidney ODC assessed as inhibition constant
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 90.13, ALogP -0.77, HBA 3, HBD 2, PSA 61.27, QED 0.35
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: FPCPEWCTMNCASH-XEMBYONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting method
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 325.76, ALogP -0.2, HBA 8, HBD 4, PSA 116.32, QED 0.58
Compound (SMILES): Nc1ccc(C23CC2C(=O)NC3=O)cc1
InChIKey: SGGCPUGLXWOPAP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) for cytochrome P450 19A1 with androstenedione
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 202.21, ALogP 0.18, HBA 3, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: JYOIFSSKXBNYGV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Intrinsic activity against dopamine receptor D3 by Eu-GTP binding assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 367.49, ALogP 3.03, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): NCCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: CRBUBLCOTKWRPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1C receptor in pig choroid plexus using [3H]mesulergine as radioligand
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 216.28, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.81
Compound (SMILES): CCCC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: XFCZEEYKHOYYFN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): Cc1cccc(O)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QQYBSVWWEQVBIX-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 341.45, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GOFNEDUSCHPEBQ-RGUAOFKASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist efficacy as effective concentration to stimulate binding of [35S]GTP-gamma-S, by activation of human A3AR receptor
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 352.78, ALogP -0.45, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: ZPWRQSPJFYPJQB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 465.6, ALogP 4.36, HBA 6, HBD 0, PSA 54.26, QED 0.4
Compound (SMILES): COc1cccc(CCN2CCN(c3ncnc4c(C#N)c5n(c34)CCCC5)CC2)c1
InChIKey: RHAHEVBCZKRXLQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 416.53, ALogP 3.01, HBA 7, HBD 0, PSA 70.21, QED 0.64
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc([N+](=O)[O-])cc5)CC4)ncnc13)CCCC2
InChIKey: NWDZIFVRECEPHK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 431.5, ALogP 2.91, HBA 8, HBD 0, PSA 104.12, QED 0.45
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5cccc([N+](=O)[O-])c5)CC4)ncnc13)CCCC2
InChIKey: JONDDYSAXIINNC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against mouse transporter Pgp (P-glycoprotein) expressed in EMT6/AR1.0 cell line
Measurement: IC50 = 9665 nM (pChEMBL 5.010000228881836)
Descriptors: MW 431.5, ALogP 2.91, HBA 8, HBD 0, PSA 104.12, QED 0.45
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(C)c1=O
InChIKey: YGBHMJNRSBKDLF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1Cl
InChIKey: GCUYOEKSCGUNQG-LGTSYYJHSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.9, ALogP 4.34, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(CN4CCOCC4)nc3c2c1
InChIKey: NOYHLVPSJIKFBF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 582.57, ALogP 3.4, HBA 10, HBD 1, PSA 146.8, QED 0.24
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: VIXCVSNTFYSXDO-DPNDMPAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: AOXCQJMAPNFAQR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 477.52, ALogP 3.1, HBA 8, HBD 3, PSA 131.24, QED 0.32
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: JJIUCKAIOZUHRX-ODXREFDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.31, ALogP -1.17, HBA 8, HBD 1, PSA 115.54, QED 0.69
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.42, ALogP 3.34, HBA 5, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(CN4CCOCC4)nc3c2c1
InChIKey: BEQXWFPRVYMACF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 537.57, ALogP 3.49, HBA 8, HBD 1, PSA 103.66, QED 0.28
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@@H]1CCCC[C@H]31
InChIKey: HMVSJZUUGDCVTI-UWVGGRQHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.33, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cnccc3CN[C@@H]1CC2
InChIKey: WYHAAMMHWQPLAP-CJNGLKHVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 268.32, ALogP 2.04, HBA 4, HBD 3, PSA 65.38, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3cc4c(nc3CN[C@@H]1CC2)CCCC4
InChIKey: BDRPLVMDSVQGDO-UZLBHIALSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 322.41, ALogP 2.92, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CCC)c1=O
InChIKey: UGAILPQNQLJXBN-MDZDMXLPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of rat recombinant adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.88, ALogP 3.54, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): CCCCOP(=O)(CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)OCCCC
InChIKey: ZBRIXVGXTYFFNW-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibitory concentration against human Microsomal triglyceride transfer protein
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.58, ALogP 7.63, HBA 4, HBD 1, PSA 64.63, QED 0.19
Compound (SMILES): Cc1cc(C#N)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1
InChIKey: MECOLUCWZLXWNX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 447.49, ALogP 3.34, HBA 7, HBD 0, PSA 73.87, QED 0.48
Compound (SMILES): NC(CS)CC1CCC(CC(=O)O)CC1
InChIKey: JUUKLUKHLXGEGW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of hog kidney APN using [3H]Tyr1-Leu5-enkephalin as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 231.36, ALogP 1.91, HBA 3, HBD 3, PSA 63.32, QED 0.63
Compound (SMILES): Cc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: QHOJNFIJAUDAJD-CXAGYDPISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.34, ALogP 2.35, HBA 4, HBD 3, PSA 65.38, QED 0.65
Compound (SMILES): CCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: REHAKLRYABHSQJ-KDOFPFPSSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccc(F)nc3CN[C@@H]1CC2
InChIKey: UVPIZMCLGBXZAJ-BDJLRTHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human Dopamine receptor D2 by using radioligand [3H]spiperone in LTK cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.31, ALogP 2.18, HBA 4, HBD 3, PSA 65.38, QED 0.51
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@@H]1CCC[C@H]31
InChIKey: FDZWPAWLXGOXJZ-IUCAKERBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radioligand in a competitive binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.3, ALogP 4.27, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2c(O)cccc2O)c1-3
InChIKey: WJRKPLARAFQQGZ-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine receptor D2A expressed in mouse Ltk cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.68
Compound (SMILES): Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
InChIKey: BTXNYTINYBABQR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.45, ALogP 5.08, HBA 8, HBD 6, PSA 155.52, QED 0.12
Compound (SMILES): CCCN(CCC)C1COc2cccc(O)c2C1
InChIKey: QPVJRLOTNHJYTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1
InChIKey: ISIUTFCGQWDGHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 422.53, ALogP 3.79, HBA 5, HBD 0, PSA 59.08, QED 0.45
Compound (SMILES): O=C1[C@@H]2C(c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LICBSFIRLFZRKJ-AHTKWCMKSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.31, ALogP 5.71, HBA 5, HBD 0, PSA 80.75, QED 0.3
Compound (SMILES): COc1ccccc1N1C(=O)[C@@H]2C(c3ccccc3C)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O
InChIKey: VCSFDLJBNIZNML-OJSMNCEXSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.48, ALogP 3.7, HBA 6, HBD 0, PSA 89.98, QED 0.43
Compound (SMILES): COC(=O)C1NC(c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12
InChIKey: XUHFWCDSFPXZOX-NJINODPHSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.26, ALogP 2.99, HBA 5, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccccc2)CC1
InChIKey: AMBPIKSQPHQYTQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 296.41, ALogP 3.06, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2ccccc2)c1-3
InChIKey: TVYKKVMHDGSECW-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 311.43, ALogP 5.11, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)NC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1Cl
InChIKey: NRQOSUFGOBXBPM-LGTSYYJHSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.91, ALogP 3.92, HBA 5, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): O=C(c1ccccc1)C1NC(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12
InChIKey: WMWJWVVDNQAKMI-GEOZSUPMSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.34, ALogP 4.7, HBA 4, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3N
InChIKey: DAKGDRVNCPHAPY-KDOFPFPSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards alpha-1-adrenergic receptor
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 262.36, ALogP 2.8, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CCCN(CCC)C1CCc2ccccc2C1
InChIKey: IMMAROBNUIRASX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 231.38, ALogP 3.67, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C1[C@H]2C(c3ccccc3)NC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: UXPTXBKAXWFVIX-OSBQEZSISA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Inhibitory activity against human phenylalanyl-tRNA synthetase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.33, ALogP 4.26, HBA 5, HBD 1, PSA 83.55, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(CCC)c1=O
InChIKey: GLDYYZLOHBXJBU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.37, ALogP 2.08, HBA 6, HBD 2, PSA 92.91, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)cc2)CC1
InChIKey: PZTFOAIQGVVNAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52703
Assay: Effective concentration for Dopamine receptor D3 was determined
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 493.39, ALogP 3.63, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: FRVBLOCRPDPORZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 475.55, ALogP 3.7, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: QTMMGCYGCFXBFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand.
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 386.41, ALogP 1.84, HBA 7, HBD 2, PSA 119.21, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: NQRKKQKMTGLNOZ-XBWDGYHZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped-flow CO2 hydration method
Measurement: Ki = 2135 nM (pChEMBL 5.670000076293945)
Descriptors: MW 338.38, ALogP -0.82, HBA 7, HBD 2, PSA 118.34, QED 0.69
Compound (SMILES): N=C(N)c1ccc2[nH]ccc2c1
InChIKey: DAUPWONEWDTPEP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human alpha-thrombin catalytic activity.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 159.19, ALogP 1.45, HBA 1, HBD 3, PSA 65.66, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: XJIVMDLRFJXHEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.1, HBA 4, HBD 0, PSA 43.86, QED 0.8