lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: BVPWJMCABCPUQY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: BVPWJMCABCPUQY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
InChIKey: ZIQFYVPVJZEOFS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 427.29, ALogP 4.54, HBA 6, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of imatinib-resistant BCR-ABL T315I mutant (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 hrs by trypan blue exclusion assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 585.7, ALogP 2.54, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 hrs by trypan blue exclusion assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 585.7, ALogP 2.54, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of imatinib-resistant BCR-ABL E255K mutant (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 hrs by trypan blue exclusion assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 585.7, ALogP 2.54, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): CCCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: QKJLDOBXDUVGEE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.58, ALogP 7.56, HBA 1, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: JWYPJSNXPZTEHL-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibitory activity against human EP4 receptor expressed in HEK293 ebna cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 383.5, ALogP 2.45, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Binding constant for MAPKAPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C1(c2ccccc2)CC1
InChIKey: DVDIXSPSNQPVNX-QHYGYJHXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.5, ALogP 3.66, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: UZCVIBSSODXGNY-XIFFAYIDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 3.17, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(Cl)cc1)C2
InChIKey: AAEKULYONKUBOZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 355.87, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: SIIICDNNMDMWCI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by rat frontal cortex Norepinephrine transporter
Measurement: Ki = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
InChIKey: CBQGYUDMJHNJBX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against recombinant rat P2X purinoceptor 4 (P2X4) at 30 uM, expressed in Xenopus oocytes
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity against phospholipase C coupled rat P2Y purinoceptor 12 (P2Y12)
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.2, ALogP -1.75, HBA 12, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Binding constant for HCK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in rat frontal cortex by scintillation counting
Measurement: Ki = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(OC)ccc3n2)cc1
InChIKey: OMDFUGQWTUUDGN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIKey: ZXFRFPSZAKNPQQ-YTWAJWBKSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Inhibition of GluK1 receptor (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.34, ALogP 0.61, HBA 5, HBD 3, PSA 103.79, QED 0.75
Compound (SMILES): O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: ACQBHJXEAYTHCY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: OFCLARYYBGKCHN-UHFFFAOYSA-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 308.38, ALogP 3.52, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FES
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Cc1onc(O)c1C[C@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-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 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIKey: GPMXUUPHFNMNDH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.42, ALogP 4.79, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: FFGPTBGBLSHEPO-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 at -60 mV holding potential by automated patch-clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 3.39, HBA 1, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-ONTIZHBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity determined against Opioid receptor mu 1 from human cloned receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCCC(CCC)C(=O)O
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillation counting
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIKey: WUWFMDMBOJLQIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.35, ALogP 2.04, HBA 6, HBD 2, PSA 101.45, QED 0.69
Compound (SMILES): NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: QGPKADBNRMWEQR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4914.8 nM (pChEMBL 5.309999942779541)
Descriptors: MW 365.79, ALogP 2.36, HBA 5, HBD 2, PSA 88.56, QED 0.87
Compound (SMILES): CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: SPFYMRJSYKOXGV-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 359.4, ALogP 2.32, HBA 5, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: CIEYTVIYYGTCCI-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 = 1119.4 nM (pChEMBL 5.949999809265137)
Descriptors: MW 242.27, ALogP 3.23, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
InChIKey: CULUWZNBISUWAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.25, ALogP 1.11, HBA 5, HBD 1, PSA 90.06, QED 0.64
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-GFCCVEGCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): Cc1cccc(C)c1OCC(C)N
InChIKey: VLPIATFUUWWMKC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-GFCCVEGCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIKey: WCGXJPFHTHQNJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5784.95 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.46, ALogP 3.59, HBA 6, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
InChIKey: BOWVQLFMWHZBEF-KTKRTIGZSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.54, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.29
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: VOKSWYLNZZRQPF-GDIGMMSISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Nc1cc2nc3ccccc3nc2cc1N
InChIKey: VZPGINJWPPHRLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 210.24, ALogP 1.95, HBA 4, HBD 2, PSA 77.82, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from Cannabinoid receptor 1 of rat forebrain membranes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 347.54, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-OFGSCBOVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from neuropeptide Y1 receptor in human SK-N-MC cells
Measurement: IC50 = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 4253.71
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
InChIKey: ZEKZLJVOYLTDKK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIKey: DDUHZTYCFQRHIY-RBHXEPJQSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.77, ALogP 2.81, HBA 6, HBD 0, PSA 71.06, QED 0.83
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of Adefovir uptake in OAT1-expressing CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(N)=O
InChIKey: FATBGEAMYMYZAF-KTKRTIGZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against human Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 281.48, ALogP 5.51, HBA 1, HBD 1, PSA 43.09, QED 0.31
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: SWRQHHJAXCNFGU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.29, ALogP 3.92, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: YDBCEBYHYKAFRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: KNHUKKLJHYUCFP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02692
Assay: Binding affinity to rat recombinant L-FABP high affinity site expressed in Escherichia coli BL21(DE3) at 42 deg C by fluorimetric assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 242.7, ALogP 3.06, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1
InChIKey: GLGAUBPACOBAMV-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]-CP55940 from CB2 receptor of rat spleen membranes by liquid scintillation counting in presence of serine protease inhibitor PMSF
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.56, ALogP 6.41, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(O)cc1
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.16, ALogP 1.35, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZPAKPRAICRBAOD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.28, ALogP 3.4, HBA 2, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(O)cc1
InChIKey: NUVBSKCKDOMJSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.18, ALogP 1.57, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ccccc12
InChIKey: JGABMVVOXLQCKZ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): CCOc1ccc(NC(C)=O)cc1
InChIKey: CPJSUEIXXCENMM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 2.04, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
InChIKey: ADIMAYPTOBDMTL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.72, ALogP 2.45, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: MLKXDPUZXIRXEP-MFOYZWKCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.42, ALogP 4.37, HBA 2, HBD 1, PSA 60.36, QED 0.83
Compound (SMILES): O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: IDKAXRLETRCXKS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.14, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-NSOVKSMOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Inhibition of neurokinin B induced contraction of rat portal vein (RPV) tissue expressing Tachykinin receptor 3
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: YVGGHNCTFXOJCH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.49, ALogP 6.5, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): c1ccc2[nH]ccc2c1
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 117.15, ALogP 2.17, HBA 0, HBD 1, PSA 15.79, QED 0.54
Compound (SMILES): CCCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: QKJLDOBXDUVGEE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 430.58, ALogP 7.56, HBA 1, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Binding constant for MAPKAPK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C1(c2ccccc2)CC1
InChIKey: DVDIXSPSNQPVNX-QHYGYJHXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 385.5, ALogP 3.66, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: UZCVIBSSODXGNY-XIFFAYIDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 359.47, ALogP 3.17, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(Cl)cc1)C2
InChIKey: AAEKULYONKUBOZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to human serotonin transporter expressed in human embryonic kidney cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.87, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: SIIICDNNMDMWCI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- 5-HT uptake in Serotonin transporter using serotonin uptake assay in rat midbrain tissue
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
InChIKey: CBQGYUDMJHNJBX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Target: P2X purinoceptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51578
Assay: Antagonist activity against recombinant rat P2X purinoceptor 5 (P2X5)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 )
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.2, ALogP -1.75, HBA 12, HBD 6, PSA 232.6, QED 0.28
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Binding constant for IGF1R kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat caudate-putamen by scintillation counting
Measurement: Ki = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(O)c3cc(OC)ccc3n2)cc1
InChIKey: OMDFUGQWTUUDGN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 580478.9 nM (pChEMBL 3.240000009536743)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIKey: ZXFRFPSZAKNPQQ-YTWAJWBKSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.34, ALogP 0.61, HBA 5, HBD 3, PSA 103.79, QED 0.75
Compound (SMILES): O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: ACQBHJXEAYTHCY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: OFCLARYYBGKCHN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor transfected in HEK293T cells co-transfected with tet-inducible luciferase reporter plasmid, pCDNA3.1(+)-CMV-betaArrestin2-tev plasmid and TANGO plasmid assessed as tango arrestin recruitment incubated for 24 hrs by TANGO-GPCR assay based luminescence plate reader analysis
Measurement: EC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 308.38, ALogP 3.52, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Cc1onc(O)c1C[C@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIKey: GPMXUUPHFNMNDH-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.42, ALogP 4.79, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: FFGPTBGBLSHEPO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -60 mV holding potential by automated patch-clamp assay
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 236.27, ALogP 3.39, HBA 1, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-ONTIZHBOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity of compound was determined against Opioid receptor delta 1 from a native receptor in guinea pig
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of partially purified cytochrome P450 2D6 1'-hydroxybufuralol formation
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCCC(CCC)C(=O)O
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-UXBLZVDNSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillation counting
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIKey: WUWFMDMBOJLQIV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.35, ALogP 2.04, HBA 6, HBD 2, PSA 101.45, QED 0.69
Compound (SMILES): NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: QGPKADBNRMWEQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.79, ALogP 2.36, HBA 5, HBD 2, PSA 88.56, QED 0.87
Compound (SMILES): CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: SPFYMRJSYKOXGV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.4, ALogP 2.32, HBA 5, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: CIEYTVIYYGTCCI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.27, ALogP 3.23, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
InChIKey: CULUWZNBISUWAS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.25, ALogP 1.11, HBA 5, HBD 1, PSA 90.06, QED 0.64