lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: LXCQKNOPMINDBU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 369.46, ALogP 2.26, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCc3ccccc31)CC2
InChIKey: NKJVDKFKDYMREK-OAQYLSRUSA-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 Opioid receptor kappa 1
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 361.49, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): c1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: SVHVLAGNGAWUQU-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-substance P as ligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.55, ALogP 5.07, HBA 2, HBD 1, PSA 15.27, QED 0.64
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GJDQYWYMCFMZIM-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from DAT
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: PSTJTJSXZYZTNV-ZLQDYUCGSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.4, ALogP 0.46, HBA 8, HBD 4, PSA 116.32, QED 0.64
Compound (SMILES): CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O
InChIKey: HKCLWEHDFACXKR-RUVJYUCVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.34, ALogP -1.17, HBA 8, HBD 4, PSA 139.18, QED 0.56
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5[N+](=O)[O-])CC4)ncnc13)CCCC2
InChIKey: USKQGKRNBFGHEJ-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(Cl)c5)CC4)ncnc13)CCCC2
InChIKey: WCFYXILEXQFGSG-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 420.95, ALogP 3.66, HBA 6, HBD 0, PSA 60.98, QED 0.64
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5Cl)CC4)ncnc13)CCCC2
InChIKey: IUILVOUBORXDPO-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 420.95, ALogP 3.66, HBA 6, HBD 0, PSA 60.98, QED 0.64
Compound (SMILES): CN1C2CCC1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: TUWFHUVJRFWFJU-FCLJUXRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding constant for [3H]dopamine uptake was calculated from the Cheng-Prusoff relationship
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 296.24, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(N3CCN(CCc4ccccc4)CC3)c3c(n2)c(C#N)c2n3CCCC2)cc1
InChIKey: IKKSYCBKUKNWIG-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 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 519.65, ALogP 4.63, HBA 7, HBD 1, PSA 90.08, QED 0.4
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)C[C@@H]2O
InChIKey: AKUOJWDGUSDCKF-XREXNNHRSA-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 A1 adenosine receptor
Measurement: EC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 329.4, ALogP 1.49, HBA 7, HBD 3, PSA 96.09, QED 0.79
Compound (SMILES): CCCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: FTLSXSJMDCNPAK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 androstenedione
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 272.35, ALogP 2.09, HBA 3, HBD 1, PSA 63.4, QED 0.51
Compound (SMILES): Nc1ccc(C23CC2C(=O)N(CC2CCCCC2)C3=O)cc1
InChIKey: WUHIUYRMTKSZGJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro inhibition of progesterone production in hamster ovarian tissue
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 298.39, ALogP 2.48, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N(CCN(C)C)Cc2ccccc2)cc1
InChIKey: CLUPMQGKRZBFDZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]- U-69,593 (1.5 nM) as radioligand in guinea pig brain membranes
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 443.64, ALogP 5.32, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(-c4ccncc4)nc13)CCCC2
InChIKey: LWMRNOHPZGMUEC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 expressed in human MDR cells measured for 2 hrs
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 499.57, ALogP 4.34, HBA 7, HBD 0, PSA 73.87, QED 0.41
Compound (SMILES): Nc1ccccc1O
InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GOLMFFFPKWMDPL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]- U-69,593 (1.5 nM) as radioligand in guinea pig brain membranes
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 485.63, ALogP 4.8, HBA 5, HBD 0, PSA 45.25, QED 0.46
Compound (SMILES): N#Cc1ccc2c(c1)CNCC2
InChIKey: LJFNUFCUPDECPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 158.2, ALogP 1.2, HBA 2, HBD 1, PSA 35.82, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(C)S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: SECQAHZZZRTBKM-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Maximum binding affinity towards P2X purinoceptor 7 expressed in HEK 293 cells
Measurement: Kd = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 735.89, ALogP 5.44, HBA 9, HBD 0, PSA 130.08, QED 0.17
Compound (SMILES): CSCC[C@H](NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@@H](N)CS)N=C(c2ccccc2)c2ccccc21)C(=O)O
InChIKey: SSQIWICZBGRCBC-YDHSSHFGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Tested for inhibitory activity against rat brain p21ras Ras Farnesyltransferase (FTase)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 557.7, ALogP 1.23, HBA 8, HBD 4, PSA 145.4, QED 0.3
Compound (SMILES): Oc1ccccc1O
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped-flow CO2 hydration assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: WUUUPJQNNUBMKM-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 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 386.5, ALogP 3, HBA 6, HBD 0, PSA 60.98, QED 0.69
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(-c4ccccc4)nc13)CCCC2
InChIKey: WAVIUTGGWQJYMD-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 462.6, ALogP 4.67, HBA 6, HBD 0, PSA 60.98, QED 0.43
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CC(=O)c5ccccc5)CC4)ncnc13)CCCC2
InChIKey: BREASPARKWKPHH-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 400.49, ALogP 2.64, HBA 7, HBD 0, PSA 78.05, QED 0.63
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(S(=O)(=O)Cc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: IOSFUQKPGNNSCC-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.54, ALogP 2.29, HBA 7, HBD 0, PSA 95.12, QED 0.62
Compound (SMILES): N#Cc1c2n(c3c(NCCN4CCc5ccccc5C4)ncnc13)CCCC2
InChIKey: QCPOQIPQWGDZNY-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 372.48, ALogP 3.11, HBA 6, HBD 1, PSA 69.77, QED 0.76
Compound (SMILES): CN(CCc1ccccc1)c1ncnc2c(C#N)c3n(c12)CCCC3
InChIKey: LKWFUKQMAMJMOY-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 331.42, ALogP 3.32, HBA 5, HBD 0, PSA 57.74, QED 0.74
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(I)nc13)CCCC2
InChIKey: HTTPBCMCJZSPEO-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 512.4, ALogP 3.61, HBA 6, HBD 0, PSA 60.98, QED 0.4
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCc3ccccc31)CC2
InChIKey: NKJVDKFKDYMREK-NRFANRHFSA-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 Opioid receptor kappa 1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 361.49, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCC(=O)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: PQTPCEPOUMSJPV-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 417.56, ALogP 3.73, HBA 6, HBD 0, PSA 54.26, QED 0.57
Compound (SMILES): Cc1ccccc1-c1nc(N2CCN(CCc3ccc(F)c(F)c3)CC2)c2c(n1)c(C#N)c1n2CCCC1
InChIKey: IFLDIDBOMYRTRZ-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 512.61, ALogP 5.26, HBA 6, HBD 0, PSA 60.98, QED 0.37
Compound (SMILES): N#Cc1c2n(c3c(NCCc4ccccc4)ncnc13)CCCC2
InChIKey: DVCJSKQKVMMANY-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.4, ALogP 3.29, HBA 5, HBD 1, PSA 66.53, QED 0.8
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
UniProt: P56690
Assay: Inhibition of recombinant Thermus thermophilus HB8 IleRS H581S/L583I double mutant assessed as suppression of L-[14C]isoleucyl-tRNA(Ile) formation
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-QGZVFWFLSA-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 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccccc1
InChIKey: KHBQMWCZKVMBLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human esterase activity of carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins by spectrophotometric analysis
Measurement: Ki = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 157.19, ALogP 0.33, HBA 2, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QWKKYJLAUWFPDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 202.19, ALogP 0.24, HBA 4, HBD 1, PSA 103.3, QED 0.55
Compound (SMILES): C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: PGFQXGLPJUCTOI-WYMLVPIESA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HeLa cells after 2 hrs by [alpha-32P]dGTP incorporation assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 331.37, ALogP 4.58, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C
InChIKey: IMYHGORQCPYVBZ-NLFFAJNJSA-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 Opioid receptor kappa 1
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 408.54, ALogP 3.93, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
InChIKey: SNTQPLDRUZOSDP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNCC2
InChIKey: UVSIFVBCHJEYJP-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT K57A mutant
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 322.82, ALogP 2.79, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity at rat 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3cccc(Cl)c3C1)CC2
InChIKey: MGXJVNXYCGAQKN-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COCN1CN(c2ccccc2)C2(CCN(C3CCc4cccc(Cl)c4C3)CC2)C1=O
InChIKey: ZEJXBBLSIGQZQJ-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 Opioid receptor kappa 1
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 439.99, ALogP 3.94, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc31)CC2
InChIKey: FQJXOOHCZZQVHD-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 Opioid receptor kappa 1
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 347.46, ALogP 3.1, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): COCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O
InChIKey: IEGPEJKOKNPIHK-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: PubChem BioAssay. Identify HuR specific inhibitors.   (Class of assay: confirmatory) 
Measurement: IC50  17400 nM (pChEMBL 4.758999824523926)
Descriptors: MW 347.33, ALogP 0.31, HBA 8, HBD 1, PSA 116.59, QED 0.78
Compound (SMILES): NC(=O)c1ccccc1O
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 137.14, ALogP 0.49, HBA 2, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCC2CCCc3c(OC)cccc32)CC1
InChIKey: INGWKGCHJJYQIB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccc(Cl)cc3C1)CC2
InChIKey: XYFWBDPFFPDLGC-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 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Ic1ccc2c(c1)CNCC2
InChIKey: FFCFXJXBXUOFIU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human wild type his-tagged PNMT
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 259.09, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: IRJNNZSKGXPISD-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 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 291.19, ALogP 3.65, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CXKIOPZKRMEFOU-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 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 246.74, ALogP 3.54, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3cc(Cl)ccc3C1)CC2
InChIKey: NRUNWRVDVKJDME-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 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNCC2
InChIKey: YPRWYZSUBZXORL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 178.19, ALogP 1.24, HBA 3, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: UGLLZXSYRBMNOS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [3H]RX-821002 as radioligand
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 212.27, ALogP -0.02, HBA 3, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: NOBJPJHWOFGLFA-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 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 216.26, ALogP 2.68, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: MWJUXAHARLFJAN-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 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 257.29, ALogP 2.8, HBA 3, HBD 1, PSA 62.17, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3c(Cl)cccc3C1)CC2
InChIKey: GYQFCWWQWNIWNJ-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 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]naloxone from human kappa opioid receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: PCTRFEFAISPTOT-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 735.89, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.17
Compound (SMILES): C=CCN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O
InChIKey: CAHRJFAYDOYKDX-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 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.44, ALogP 5.18, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O
InChIKey: KQCKYRUSOWOAAT-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.41, ALogP 4.62, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): OCc1ccccc1
InChIKey: WVDDGKGOMKODPV-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 108.14, ALogP 1.18, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: WNGBWNCQSARWSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 425.45, ALogP 0.12, HBA 10, HBD 6, PSA 208.05, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CCCc3c(OC)cccc32)CC1
InChIKey: CPGVFFIAFKTJQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against serotonin 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-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 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-KRWDZBQOSA-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 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc3C1)CC2
InChIKey: MYQZTWVEKPGPBV-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 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 361.49, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Brc1ccc2c(c1)CNCC2
InChIKey: OYODEQFZAJVROF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 212.09, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CN1C2CCC1[C@H](C(O)C(F)(F)F)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: FSULAQVXMVICFX-DMRFDLNASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory concentration against [3H]dopamine uptake
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.78, ALogP 3.83, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QFMFYDYACBTMIQ-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 365.44, ALogP 1.67, HBA 6, HBD 0, PSA 69.64, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCC2CCCc3c(OC)cccc32)CC1
InChIKey: FKAHRAYTSLFRRL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in baculovirus Sf9 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.59, ALogP 5.12, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: HGOXUQUWFDSTAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 423.56, ALogP 3.41, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PXWLVJLKJGVOKE-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 230.31, ALogP 2.61, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1
InChIKey: BIIVYFLTOXDAOV-TYJDENFWSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclin D1 activated Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): c1cc2c(c(N3CCNCC3)c1)OCCO2
InChIKey: WVLHGCRWEHCIOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 220.27, ALogP 0.87, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: UWPBQLKEHGGKKD-GZTJUZNOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 281.36, ALogP 4.16, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O
InChIKey: DEQLGSOHGTZKFB-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 2.67, HBA 4, HBD 1, PSA 60.05, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1Cc3ccccc3C1)CC2
InChIKey: CQRVSNCDRSTFOM-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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 347.46, ALogP 2.58, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C3CCc4cccc(Cl)c4C3)CC2)C1=O)c1ccccc1
InChIKey: XDBSOVFDSPYHQJ-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 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 514.07, ALogP 5.22, HBA 4, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: KGYMINZNPVBXCA-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 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 243.27, ALogP 2.45, HBA 3, HBD 2, PSA 70.96, QED 0.63
Compound (SMILES): COc1cccc(C(=O)CCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: ZWHFVXLGTWFJQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 382.5, ALogP 3.88, HBA 5, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]RTI-55 binding to dopamine transporter
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): O=C1N(CCO)CN(c2ccccc2)C12CCN(C1CCc3cccc(Cl)c3C1)CC2
InChIKey: WYIKDGQRKDCMOA-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 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 439.99, ALogP 3.33, HBA 4, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): O=C1N(Cc2ccccc2)CN(c2ccccc2)C12CCN(C1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: RZYITGJRSITIGE-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.5, ALogP 6.19, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): COc1cccc(C(=O)CCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: XGXUWJSIDSMGFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.48, ALogP 3.49, HBA 5, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIKey: OPHRUEOXIZROLM-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 422.48, ALogP 3.28, HBA 6, HBD 0, PSA 60.98, QED 0.65
Compound (SMILES): CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: ZDRFDHHANOYUTE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.32, ALogP -0.84, HBA 9, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: UPXJKNQVKALXKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]-YM 09151 from african green monkey Dopamine receptor D2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 347.46, ALogP 3.81, HBA 4, HBD 0, PSA 20.64, QED 0.7
Compound (SMILES): CN(C)CCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: RMMYVKPVLLBYDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibition of [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 244.34, ALogP 2.6, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2c(OS(=O)(=O)C(F)(F)F)cccc2OS(=O)(=O)C(F)(F)F)c1-3
InChIKey: PNFSZBQKXYOEES-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 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 607.55, ALogP 5.56, HBA 7, HBD 0, PSA 89.98, QED 0.21
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccccc31)CC2
InChIKey: NKJVDKFKDYMREK-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 Opioid receptor kappa 1
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 361.49, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: IUENQRYBZHHPBN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 212.3, ALogP 2.89, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): N[C@H](CS)CCC(=O)O
InChIKey: AOIHJKREJFPKDL-BYPYZUCNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.5
Compound (SMILES): CC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@@H]1C
InChIKey: GRGCFVNQPFBNIA-JAMMHHFISA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 296.29, ALogP 4.12, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: CCSCYJFJDDPPKK-HXUWFJFHSA-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 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 371.48, ALogP 5.12, HBA 3, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): C=C[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: IABCSXAJRAMENM-PWUWZPNHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 261.8, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: JQKFCNUCPHRFHS-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 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: ZUVCBMUGYDVTKR-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2a receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 414.46, ALogP 2.13, HBA 9, HBD 0, PSA 89.51, QED 0.59
Compound (SMILES): CCC1(CC)CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: CZKZCZAZGXEUOT-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 324.35, ALogP 4.83, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): CC1(C)CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: MRXWVIQNUDAZDD-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.29, ALogP 4.05, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCCC3c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZTMLPPUXYPZSFW-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.33, ALogP 6.94, HBA 3, HBD 2, PSA 45.15, QED 0.37
Compound (SMILES): Cc1cccc(C#N)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: APEZAWGOFKUHCA-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 350.47, ALogP 5.29, HBA 2, HBD 0, PSA 27.03, QED 0.6
Compound (SMILES): CC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: JTJFHBTZULUOQN-PWUWZPNHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]-mazindol as radioligand in rat striatal membranes.
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 263.81, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12
InChIKey: XVWPFYDMUFBHBF-CLOONOSVSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 479.65, ALogP 4.49, HBA 6, HBD 4, PSA 93.45, QED 0.25
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1
InChIKey: WSYVCAZLQKSAFH-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 453.45, ALogP 3.39, HBA 6, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1
InChIKey: JNAHSSCHKKAPHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 4616.3 nM (pChEMBL 5.340000152587891)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: UCEMKOZZXFXATD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Effective concentration against Androgen receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.41, ALogP 4.47, HBA 4, HBD 1, PSA 45.38, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: UHFICAKXFHFOCN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor alpha
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.48, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COc1ccc(CCNCC2CCc3ccccc3C2)cc1
InChIKey: NJWKVUCAVMYELV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 295.43, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: WDERJSQJYIJOPD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was tested for displacement of 3[H] oxytocin from rat OT receptor (in vitro)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 507.59, ALogP 3.85, HBA 6, HBD 0, PSA 88.62, QED 0.61
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(O)c3CC[C@H]21
InChIKey: MHHLELSXRBTNRD-GXTWGEPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79