lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2[nH]cnc2c1
InChIKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): Sc1nc2ccccc2[nH]1
InChIKey: YHMYGUUIMTVXNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 150.21, ALogP 1.85, HBA 2, HBD 2, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Br)cc2)CC1
InChIKey: ZGEMRFRKWCDFJH-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 in rat hippocampus
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 446.39, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: CWADTSDGYTVLDK-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 in rat hippocampus
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.68, ALogP 4.1, HBA 6, HBD 1, PSA 78.95, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(N)cc3)cc2)CC1
InChIKey: YECOTWMMKZQQAE-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 in rat hippocampus
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 458.61, ALogP 4.28, HBA 5, HBD 2, PSA 70.83, QED 0.37
Compound (SMILES): NCCNCCN
InChIKey: RPNUMPOLZDHAAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 103.17, ALogP -1.51, HBA 3, HBD 3, PSA 64.07, QED 0.38
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ANKLWQVNAVGBNQ-OLZOCXBDSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.38, ALogP 2.18, HBA 4, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2COCc2ccccc2)C1=O
InChIKey: QIXOXAUNCKVBGL-HTXNQAPBSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M4 using [3H]QNB radioligand
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.41, ALogP 2.67, HBA 5, HBD 1, PSA 59, QED 0.64
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.19, HBA 3, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c(C=O)cn3C)c2C1
InChIKey: WZFMGRURRVAGFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 312.46, ALogP 3.97, HBA 3, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c2C1)CC(=O)N3
InChIKey: BWVZSNTTXZIRLY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 286.42, ALogP 3.16, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2CN(C)C)C1=O
InChIKey: ONWKWAMFSRFAOY-WYMLVPIESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M4 using [3H]QNB radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 1.02, HBA 5, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: The compound was evaluated for antagonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 4 (P2Y4)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1OC
InChIKey: ILGLDRVWVDDPCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 2.73, HBA 4, HBD 2, PSA 80.42, QED 0.51
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-WUKNDPDISA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X1 receptor expressed in Xenopus oocytes.
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C#N)c3c2C1
InChIKey: YNVHOSVITIKRBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 313.42, ALogP 4.16, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3c(c(C=O)cn3C)c2C1
InChIKey: JYSLVWOAWZHHQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [3H]U-86170 as the radioligand.
Measurement: Ki = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 330.45, ALogP 4.11, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CCCc1c[nH]c2c(F)cc3c(c12)CC(N(CCC)CCC)CC3
InChIKey: HCDLXJXEGJTMHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 330.49, ALogP 5.24, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-ZZWBGTBQSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition Protein kinase C gamma
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
InChIKey: DWBQHQGWEQXPKL-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition Protein kinase C gamma
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 576.56, ALogP 2.63, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition Protein kinase C gamma
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [3H]U-86170 as the radioligand.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCNC1CCc2cc(F)ccc2C1
InChIKey: FPJDYLPAAFVKBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [3H]U-86170 as the radioligand.
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C(=O)CC)c3c2C1
InChIKey: UTKHSRGDDNRWQN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 344.47, ALogP 4.88, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): Nc1nc2ccccc2[nH]1
InChIKey: JWYUFVNJZUSCSM-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reduction of cytochrome c
Measurement: Ki = 288000 nM (pChEMBL 3.5399999618530273)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): O=C(NC1CCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-LFABVHOISA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition Protein kinase C gamma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: JKYJSFISYHSNOE-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): CCCN(CC1CC1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: JBAXPLUIYUXVCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 282.43, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): O=C(NC1C2CC(C3CCCC32)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition Protein kinase C gamma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2NC(=O)c1ccc(O)cc1
InChIKey: HCDKPFLBNVCSDB-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition Protein kinase C gamma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 589.6, ALogP 4.22, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: OLGRDJBZDHQHOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.52, ALogP 5.04, HBA 2, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: HXXAWZFROYWOFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 404.55, ALogP 5.19, HBA 3, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): CCCN(Cc1ccccc1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: UQIBBMPERXPJEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 318.46, ALogP 4.94, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XEEATOCFEUTHHG-RQZCQDPDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Compound was evaluated for inhibition against human carbonic anhydrase IX
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.3, ALogP 0.57, HBA 6, HBD 1, PSA 107.41, QED 0.46
Compound (SMILES): C=CCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DBGOPRYLVZPMHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 296.41, ALogP 3.74, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCC[C@H]1CN1CCCC1
InChIKey: RFTWMVGLYKJUCZ-KRWDZBQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CCCN(C)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: LJZGVNXOVBOMKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 270.38, ALogP 3.18, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CCO/C(O)=C1\CN2CCCC(C2)C1=O
InChIKey: QXLHEORBUDQVTH-PKNBQFBNSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M4 using [3H]QNB radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 211.26, ALogP 1.09, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CN(CCc1cc(Cl)c(Cl)cc1I)CCN1CCCC1
InChIKey: YREMDYBBCZPYRE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity against phencyclidine (PCP) receptor from guinea pig brain, using [3H]TCP as radioligand.
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.16, ALogP 4.17, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: XLXSAKCOAKORKW-AQJXLSMYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor the membrane fractions of the monkey pituitary
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1182.31
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)C2SC1
InChIKey: RTXOFQZKPXMALH-WSVATBPTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.42, ALogP -0.17, HBA 9, HBD 4, PSA 158.21, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIKey: FXHUVTFENQWEEA-ZFNIRRNSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(V82A) mutant
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 866.07, ALogP 4.37, HBA 10, HBD 7, PSA 204.42, QED 0.05
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: USGVPHMVQJFJJD-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 292.34, ALogP 2.71, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): FCCCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: FFENYFYUTQOUSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain, using [3H](-)-sulpiride as radioligand.
Measurement: Ki = 3111 nM (pChEMBL 5.510000228881836)
Descriptors: MW 347.31, ALogP 4.29, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Protection against Bacillus anthracis lethal toxin-mediated cytotoxicity in mouse RAW264.7 cells assessed as change in viability after 24 hrs by WST1 dye reduction assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-JUZDKLSSSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): c1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: WXCHSHPXEPXKFN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.39, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: NEFLBYBCIDVAIQ-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(V82A) mutant
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 823.99, ALogP 2.21, HBA 8, HBD 8, PSA 219.85, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: QARZZZNSPSIMMW-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(V82A) mutant
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 784.96, ALogP 1.73, HBA 8, HBD 7, PSA 204.06, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1
InChIKey: MFTQITSPGQORDA-NEPJUHHUSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 425.49, ALogP -0.8, HBA 5, HBD 4, PSA 174.66, QED 0.19
Compound (SMILES): N=C1SCCN1Cc1ccc(Cl)nc1
InChIKey: WJLMZDWUGGHQEH-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Inhibition of [3H]IMI binding to Drosophila melanogaster neuronal acetylcholine receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 227.72, ALogP 2.22, HBA 3, HBD 1, PSA 39.98, QED 0.79
Compound (SMILES): N=C1NCCN1Cc1ccc(Cl)nc1
InChIKey: UEQZFAGVRGWPDK-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Binding affinity to Drosophila brain nicotinic acetylcholine receptor assessed as [3H]IMI binding by radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 210.67, ALogP 1.07, HBA 2, HBD 2, PSA 52.01, QED 0.72
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: WUEDXQPULXUQHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 332.49, ALogP 4.98, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): C[n+]1ccc(-c2ccccc2)cc1
InChIKey: FMGYKKMPNATWHP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing HeLa cells
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 170.24, ALogP 2.18, HBA 0, HBD 0, PSA 3.88, QED 0.58
Compound (SMILES): O=C(NC1C2CCC(C2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition Protein kinase C gamma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(NC1CNC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-FZCLLLDFSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition Protein kinase C gamma
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: VJILEYKNALCDDV-OIISXLGYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for cofactor association with recombinant liver X receptor-beta
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.36, ALogP 3.49, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12
InChIKey: UMQUQWCJKFOUGV-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist efficacy for human Beta-3 adrenergic receptor expressed in chinese hamster ovary cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.34, ALogP 0.98, HBA 4, HBD 4, PSA 90.14, QED 0.66
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C#N
InChIKey: INNRTYATIQKSRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 365.4, ALogP 4.2, HBA 7, HBD 2, PSA 121.21, QED 0.71
Compound (SMILES): CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
InChIKey: RSWGJHLUYNHPMX-ONCXSQPRSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3[nH]cc(Cl)c23)cc1
InChIKey: QAUQDDYMIUOZRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Compound was evaluated for inhibition against human carbonic anhydrase IX
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64
Compound (SMILES): c1ccc(CCCNCC2CCc3ccc4[nH]ccc4c3C2)cc1
InChIKey: ZBSUSNSHVMDYGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 318.46, ALogP 4.5, HBA 1, HBD 2, PSA 27.82, QED 0.64
Compound (SMILES): CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: WYHZNSRQYYJYTK-KBPBESRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NATZFOMSDOBVCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.53, ALogP 4.85, HBA 3, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIKey: BOPGBYFJKNADGK-VWNXMTODSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 498.62, ALogP 2.36, HBA 5, HBD 2, PSA 110.26, QED 0.4
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: GVFSLSBQCUQRBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 360.5, ALogP 4.79, HBA 2, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCCN(Cc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: UERVOFQYSXXVIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 346.47, ALogP 4.75, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): CCCN(CC1CC1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: LEMZVNAIJCRNJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.44, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCCc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: YXESVSAQXNVTIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.53, ALogP 5.18, HBA 2, HBD 1, PSA 36.1, QED 0.55
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NLXASJVETPACMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1)C(C)C
InChIKey: LICYULLQPIZDET-MSOLQXFVSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against Plasmin was determined
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.58, ALogP 1.84, HBA 6, HBD 2, PSA 119.49, QED 0.57
Compound (SMILES): N=c1sccn1Cc1ccc(Cl)nc1
InChIKey: RLSQXMJPNPUPPZ-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Inhibition of [3H]IMI binding to Drosophila melanogaster neuronal acetylcholine receptor
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 225.7, ALogP 2.13, HBA 4, HBD 1, PSA 41.67, QED 0.78
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: OOJYMKAJOJBARX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-ET1 from human placenta cell membrane ETA receptor expressed in Baculovirus-infected insect cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 637.68, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): CCCN(C)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: WSLVLAZYRCUHNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 242.37, ALogP 3.37, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CS(=O)(=O)c1c(F)cccc1NCC1=NCCN1
InChIKey: FFVMPJRYEFKURT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: NIILDWZATWLEEZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 267.35, ALogP 0.81, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: NEAKCLFZBLSGMR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.32, ALogP 1.52, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: MXLGWPUNPPHJQC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETB receptors)
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 665.73, ALogP 4.46, HBA 13, HBD 2, PSA 176.22, QED 0.19
Compound (SMILES): CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: GZBURIYLLVULIF-SFTDATJTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CSc1ccc(C)cc1NCC1=NCCN1
InChIKey: ZVVQFUFKMNLNCB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 235.36, ALogP 2.13, HBA 4, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
InChIKey: OJCKRNPLOZHAOU-UGKRXNSESA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of Plasmodium falciparum Threonyl tRNA synthetase expressed in Escherichia coli Rossetta 2 (DE3) assessed as apparent inhibition constant by measuring formation of Thr-tRNA Thr using [14C]threonine and unlabeled threonine by scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.65, ALogP 4.64, HBA 6, HBD 3, PSA 127.85, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1
InChIKey: RNPCNKHTEISXAL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1N
InChIKey: BNBHRFGMJAMOPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 356.39, ALogP 3.95, HBA 7, HBD 2, PSA 120.64, QED 0.73
Compound (SMILES): O=S1(=O)CCCc2cccc(NCC3=NCCN3)c21
InChIKey: WAXAHQBOIDNYSY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.37, ALogP 0.82, HBA 5, HBD 2, PSA 70.56, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1NCC1=NCCN1
InChIKey: VFLQPKLTPYIDEK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CSc1ccc(Cl)cc1NCC1=NCCN1
InChIKey: ZHDIISZEXUGDAJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 255.77, ALogP 2.48, HBA 4, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): Nc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-RBBKRZOGSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: AVRQNXKPTRWLBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 340.39, ALogP 4.32, HBA 6, HBD 2, PSA 97.42, QED 0.73
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: GMWZSACWHHMURD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.6, ALogP 4.69, HBA 3, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-]
InChIKey: KTXLAHKXAQGXAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.37, ALogP 4.28, HBA 8, HBD 1, PSA 137.76, QED 0.51
Compound (SMILES): CSc1ccc(F)cc1NCC1=NCCN1
InChIKey: BCCMUPQZPVRDCD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CC(=O)Nc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: KCCUCWCDLCVQBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 398.43, ALogP 4.33, HBA 7, HBD 2, PSA 123.72, QED 0.66
Compound (SMILES): CCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: INAFJGHXLCGHAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.96, ALogP 5.86, HBA 2, HBD 1, PSA 28.26, QED 0.48
Compound (SMILES): CCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: AAYJEWYLPYARLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 376.54, ALogP 5.38, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: ZZCOHDYKTIEHEF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 267.35, ALogP 0.89, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: GCKZXLFIXXZGHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: YRAFEJSZTVWUMD-UHFFFAOYSA-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 293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56