lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccc(F)cc2)[C@H](O)C[C@@H]1O
InChIKey: BTTDPLCDPXPOEM-AHJNKEMKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE-2 from Prostaglandin E receptor EP1 expressed in CHO-KI cells
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 410.53, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: XXQQFGMMETXGOJ-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 622.67, ALogP 6.01, HBA 7, HBD 3, PSA 117.35, QED 0.15
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2cccnc21
InChIKey: SVFKQHLOBRUZGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 254.29, ALogP 2.22, HBA 4, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCOCC3)cc12
InChIKey: LMLOVKBFKXDYEE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 407.51, ALogP 4.73, HBA 5, HBD 0, PSA 51.91, QED 0.48
Compound (SMILES): CCN(CC)CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: PALDCHIOOFOOFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 393.53, ALogP 5.74, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCCCCN3CCC(O)CC3)c12
InChIKey: AMINWDBXDFTOJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 435.56, ALogP 5.25, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): COc1ccc(/C=C2\NC(=O)NC2=O)cc1
InChIKey: XLTKBDZXXGQCSC-TWGQIWQCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insect cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.21, ALogP 0.88, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): NCCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
InChIKey: MQYFTEBJWOVBLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 257.3, ALogP 1.23, HBA 5, HBD 3, PSA 106.75, QED 0.65
Compound (SMILES): Oc1ccc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)cc1O
InChIKey: GKVMHOHBRUCKOQ-HNQUOIGGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.19, ALogP 4.83, HBA 4, HBD 3, PSA 73.58, QED 0.58
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncco1
InChIKey: WWYUNXGFLPTVRR-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 333.52, ALogP 6.89, HBA 3, HBD 0, PSA 43.1, QED 0.19
Compound (SMILES): Brc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: SUTRLYZWRGPLSJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 300.16, ALogP 4.14, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: XMSAWCPABLSFFM-ATKGNVCISA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 707.72
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)NC)cc1
InChIKey: LMNLCZMPOVGXTB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the Muscarinic acetylcholine receptor M1 subtypes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.5, ALogP 3.6, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cc(O)cc(O)c3)nc2c1O
InChIKey: WZCUUBHCFIUECD-DAFODLJHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.59
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cc(Br)c(O)c(Br)c3)nc2c1O
InChIKey: KMJJJIOBTAPKHD-DAFODLJHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465.1, ALogP 5.04, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChIKey: HLQVKHILGYCUSU-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibitory activity against GAR transformylase of Lactobacillus casei
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.45, ALogP 0.65, HBA 9, HBD 7, PSA 199.79, QED 0.29
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: ORKZENVLWQBZGR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Potency at histamine H2 receptor subtype, was tested on guinea pig right atrium
Measurement: Kd = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 323.44, ALogP 4.45, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2o1
InChIKey: APIPEDDJLOMNRC-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 383.58, ALogP 8.05, HBA 3, HBD 0, PSA 43.1, QED 0.17
Compound (SMILES): O=c1cc(C2CCCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: KGKQZJYUVGMBOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 397.56, ALogP 5.88, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): O=c1cc(C2CCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: CUWDNZRRHPYUSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 383.53, ALogP 5.49, HBA 4, HBD 0, PSA 42.68, QED 0.54
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCCN3CCOCC3)cc12
InChIKey: CWRBRGDSLCSBPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.56, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.53
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)cc3)nc2c1O
InChIKey: DXDQPFWGDWVGIG-LZCJLJQNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in strand transfer (integration)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.31, ALogP 3.51, HBA 4, HBD 3, PSA 90.65, QED 0.69
Compound (SMILES): CC(C)Cc1cc(=O)c2cc(OCCCCCN3CCC(O)CC3)ccc2o1
InChIKey: SIQDVGDODFEIPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.52, ALogP 4, HBA 5, HBD 1, PSA 62.91, QED 0.66
Compound (SMILES): Cc1c(C2CCCCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc2c1=O
InChIKey: MJJLENAWKXKSDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 441.61, ALogP 5.55, HBA 5, HBD 1, PSA 62.91, QED 0.52
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: IWBONKMODGBEOX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of [3H]R-PIA for rat Adenosine A2B receptor in HEK293 cells
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 194.19, ALogP -0.18, HBA 4, HBD 2, PSA 83.54, QED 0.7
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(CCCN)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: DWRYDXIVRLJQFS-KWGBNJDESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32244
Assay: Maximal agonist response at rat melanocortin 3 receptor (MC3R)
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1054.27
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC
InChIKey: YXOXHAUUTIOBDA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Compound was evaluated for its concentration required to inhibit the porcine kidney F16BPase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.26, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1
InChIKey: DWCMUMVTENZHNQ-FPYGCLRLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.32, ALogP 3.39, HBA 4, HBD 3, PSA 96.44, QED 0.64
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCN3CCC(O)CC3)ccc12
InChIKey: VLRNLXJDYGVNIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.59, ALogP 5.64, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccsc1
InChIKey: PVSHBXRDJJCMAB-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.64, ALogP 7.51, HBA 2, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccsc1
InChIKey: YOPBWSZRYHDZAA-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.63, ALogP 7.94, HBA 3, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ncc[nH]2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: ZZPIZTRTJLPEKP-FKSJIRLYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32244
Assay: Maximal agonist response at rat melanocortin 3 receptor (MC3R)
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1146.37
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCN3CCC(O)CC3)cc12
InChIKey: OFMBGQSIBSOXBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 407.51, ALogP 4.47, HBA 5, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(COc3ccc(F)c(F)c3)n2)cc1
InChIKey: WVEGRPXRCYBMGU-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 606.65, ALogP 5.26, HBA 8, HBD 3, PSA 126.58, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(COc3ccc(F)cc3)n2)cc1
InChIKey: NETATFMPBITUKO-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 588.66, ALogP 5.12, HBA 8, HBD 3, PSA 126.58, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: ULLVAYMMOWPMRM-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 590.65, ALogP 5.27, HBA 7, HBD 3, PSA 117.35, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCN3CCC(O)CC3)cc12
InChIKey: GUFWLMZMZSIYHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 393.48, ALogP 4.08, HBA 5, HBD 1, PSA 62.91, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCN3CCC(O)CC3)cc12
InChIKey: MBZZPQUBYDXAHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 379.46, ALogP 3.69, HBA 5, HBD 1, PSA 62.91, QED 0.66
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: BGHGOKPNEQCGCY-RSTNRAGRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32244
Assay: Maximal agonist response at rat melanocortin 3 receptor (MC3R)
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1110.34
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCCCN2CCCC2)cc1
InChIKey: ITOJPDNONZGUKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity towards histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 278.35, ALogP 3.24, HBA 4, HBD 0, PSA 55.61, QED 0.42
Compound (SMILES): COC(=O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: YLBBHIUTKIEAIT-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Integrase in strand transfer (integration)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.33, ALogP 3.31, HBA 6, HBD 3, PSA 99.88, QED 0.5
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)cc3O)nc2c1O
InChIKey: CPDSFOPJYPRZMV-ORCRQEGFSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.59
Compound (SMILES): CN(C)CCCCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: BPNSQEIRCIDVME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 421.58, ALogP 6.52, HBA 4, HBD 0, PSA 42.68, QED 0.29
Compound (SMILES): CN(C)CCCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: FWYUTSUWWZVOGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.55, ALogP 6.13, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CN(C)CCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: KBVFWKXRUWFQFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.53, ALogP 5.74, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCC(O)C3)cc12
InChIKey: HMQKIWOBTLZLLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): O=c1cc(-c2cccs2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: ASAIZTYPKBAHRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.57, ALogP 5.95, HBA 5, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: KHUROPCMDYNJNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 439.98, ALogP 6.54, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): COc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1O
InChIKey: FSLDLBJGAMZARH-QHHAFSJGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.33, ALogP 3.52, HBA 5, HBD 3, PSA 99.88, QED 0.67
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nc(N)ns3)cc12
InChIKey: BEDGPDAVDXHRMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.42, ALogP 2.3, HBA 5, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)nc2c1O
InChIKey: KWRMAQBKSXXWNB-LZCJLJQNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 336.3, ALogP 3.72, HBA 5, HBD 2, PSA 113.56, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCC3CCNC(CCO)C3)cc12
InChIKey: ILHCFXHHSGJCMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 449.59, ALogP 5.54, HBA 5, HBD 2, PSA 71.7, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC(C)(C)[C@@H](C(=O)O)NC2=O)cc1
InChIKey: GZVHKYLTFQBPMK-NEWJYFPISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the inhibition of [3H]- (U69,593) binding to Opioid receptor kappa 1 in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 616.81, ALogP 2.51, HBA 8, HBD 6, PSA 170.85, QED 0.26
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)CC1C2
InChIKey: CHWUTFJMLXHAEH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 245.32, ALogP 2.09, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CC1CCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)CC1
InChIKey: INEIYXTWSFMWAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.57, ALogP 6.13, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCC3)cc12
InChIKey: YCIQIBGSBXHPCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 391.51, ALogP 5.5, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCCN3CCC(O)CC3)cc12
InChIKey: FHRQHMSKFPTJSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 435.56, ALogP 5.25, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: PUWFNZHXXZYRIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2F)C(=O)N[C@@H]1C(=O)O
InChIKey: ZIGFHLXHJJNVOW-XSDIEEQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the inhibition of [3H]- (U69,593) binding to opioid receptor kappa in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 578.69, ALogP 1.36, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OCCCCCN4CCC(O)CC4)ccc3o2)cc1
InChIKey: HGUUVZKRCZAQKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.54, ALogP 4.47, HBA 6, HBD 1, PSA 72.14, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: IFCWRTLMQGRKJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 439.53, ALogP 5, HBA 5, HBD 1, PSA 62.91, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: GFJGJSGIMWXSNX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.98, ALogP 5.51, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): O=c1cc(-c2cccnc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: GNOWCEMSRMWHRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.53, ALogP 4.25, HBA 6, HBD 1, PSA 75.8, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(OCCCCCCN4CCC(O)CC4)ccc3o2)c1
InChIKey: GNEPIPMEKRICGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 451.56, ALogP 4.86, HBA 6, HBD 1, PSA 72.14, QED 0.44
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIKey: LFMYQWHPKVYIOI-OBGWFSINSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 383.37, ALogP 4.52, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)cc2n(C)c1=O
InChIKey: HBWLTYRKABSIQR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 255.28, ALogP 1.23, HBA 4, HBD 1, PSA 59.79, QED 0.71
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCCCN3CCC(O)CC3)cc12
InChIKey: LPJXCFFEPQABJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.59, ALogP 5.64, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccccc3)nc2c1O
InChIKey: LYGUWNHNFGYTGZ-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 291.31, ALogP 3.81, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: MEIXAGSKAIOYBG-XSDIEEQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the inhibition of [3H]- (U69,593) binding to Opioid receptor kappa 1 in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 578.69, ALogP 1.36, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H]1C(=O)O
InChIKey: WLPHUDYTEIUFDX-XSDIEEQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the inhibition of [3H]- (U69,593) binding to opioid receptor kappa in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 578.69, ALogP 1.36, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC(C)(C)[C@@H](C(=O)O)NC2=O)cc1
InChIKey: ZFSJYJQUEXPSJS-MYGLTJDJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the inhibition of [3H]- (U69,593) binding to opioid receptor kappa in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 574.73, ALogP 1.53, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: SCYKXJYGJUFAIE-XSDIEEQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the inhibition of [3H]- (U69,593) binding to opioid receptor kappa in guinea pig brain homogenates
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 595.14, ALogP 1.87, HBA 8, HBD 6, PSA 170.85, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccc(F)c(F)c3)o2)cc1
InChIKey: QJYUYVCROMLJRH-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 576.62, ALogP 5.35, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccc(F)cc3)o2)cc1
InChIKey: ZBESXVGRVPUTPH-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 558.63, ALogP 5.21, HBA 7, HBD 3, PSA 117.35, QED 0.19
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccccc3)o2)cc1
InChIKey: AOUHAYHMZPANLU-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 540.65, ALogP 5.07, HBA 7, HBD 3, PSA 117.35, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(COc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: BPMKZPMGXUABDC-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 638.67, ALogP 6, HBA 8, HBD 3, PSA 126.58, QED 0.13
Compound (SMILES): COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-IYYJOCMQSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O
InChIKey: IQHIEHIKNWLKFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 782.53, ALogP 0.02, HBA 22, HBD 13, PSA 385.24, QED 0.04
Compound (SMILES): CCCCCCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
InChIKey: OORIPAIYDLQOTG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with androstenedione
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.47, ALogP 4.24, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CC=C(c4ccc(Cl)cc4)CC3)cc12
InChIKey: NGOGKKBBHCVORF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 514.07, ALogP 7.84, HBA 4, HBD 0, PSA 42.68, QED 0.2
Compound (SMILES): CCCCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: WENQKJQTJBPMGQ-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.68, ALogP 5.14, HBA 7, HBD 3, PSA 117.35, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCCN3CCC(O)CC3)ccc12
InChIKey: WEIVNWQRFIAOTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.56, ALogP 5.25, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): c1ccc(Oc2ccccc2)cc1
InChIKey: USIUVYZYUHIAEV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 170.21, ALogP 3.48, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for inhibitory concentration against [3H]U-69593 binding at sites of kappa-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): C[C@H]1CC2(CO1)CN1CCC2CC1
InChIKey: DXEVNKKMGQXZKF-FTNKSUMCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Compound was evaluated for its binding affinity against Muscarinic acetylcholine receptor M3 in guinea pig parotid gland using (-)-[3H]-QNB as radioligand
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Sc1nnc(NCCc2ccccc2)s1
InChIKey: CCTQEHDMZKCPPK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 237.35, ALogP 2.48, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCN3CCC(O)CC3)ccc12
InChIKey: OXULVTWMNORDCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): C[C@H]1CCC2(CN3CCC2CC3)O1
InChIKey: SFKRAFHGSCEDLN-FTNKSUMCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M3 in guinea pig parotid gland using (-)-[3H]-QNB as radioligand
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 181.28, ALogP 1.65, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): C[C@@H]1CCC2(CN3CCC2CC3)O1
InChIKey: SFKRAFHGSCEDLN-BFHBGLAWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Compound was evaluated for its binding affinity against Muscarinic acetylcholine receptor M3 in guinea pig parotid gland using (-)-[3H]-QNB as radioligand
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 181.28, ALogP 1.65, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): C(=C/C1CCCNC1)\c1ccccc1
InChIKey: QXTASUKXIQDRJK-CMDGGOBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatum by [3H]spiperone displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: JYGQRLOMJKRAQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCC(O)CC3)ccc12
InChIKey: MERGDWKYNIQHBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 407.51, ALogP 4.47, HBA 5, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCC(O)CC3)ccc12
InChIKey: XZTTUHFKZWBHFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 393.48, ALogP 4.08, HBA 5, HBD 1, PSA 62.91, QED 0.61
Compound (SMILES): O=c1cc(-c2ccncc2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: ADPUUXSSYIILOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.53, ALogP 5.28, HBA 5, HBD 0, PSA 55.57, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)cc2n(CCC)c1=O
InChIKey: UBJAFKSHHKGNMT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 311.39, ALogP 2.98, HBA 4, HBD 1, PSA 59.79, QED 0.79
Compound (SMILES): CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl
InChIKey: CJPLEFFCVDQQFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.23, ALogP 4.14, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): C(=C/C1CCCN(C2CCCCC2)C1)\c1ccccc1
InChIKey: UWNYFNPDMLMEHC-BUHFOSPRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatum by [3H]spiperone displacement.
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 269.43, ALogP 4.74, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)=CCN1CCCC(/C=C/c2ccccc2)C1
InChIKey: YRIVOKPRESAZEC-ZHACJKMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatum by [3H]spiperone displacement.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 255.41, ALogP 4.38, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C=CCN1CCCC(/C=C/c2ccccc2)C1
InChIKey: LFYDIFWLHBZMPF-ZHACJKMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatum by [3H]spiperone displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.35, ALogP 3.6, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCCCNC(=N)NC(=N)N
InChIKey: XSEUMFJMFFMCIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 157.22, ALogP -0.21, HBA 2, HBD 5, PSA 97.78, QED 0.22
Compound (SMILES): CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
InChIKey: DYLGFOYVTXJFJP-MYYYXRDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 528.95, ALogP 9.15, HBA 2, HBD 1, PSA 23.47, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
InChIKey: OUDSBRTVNLOZBN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 1.77, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIKey: HWVNEWGKWRGSRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.5, ALogP 6.34, HBA 5, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: YDBLKRPLXZNVNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.51, ALogP 6.2, HBA 5, HBD 1, PSA 59.42, QED 0.43
Compound (SMILES): Oc1cccc(C23CCN(CCc4ccccc4)C(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: VKQDNMNJRBVFMC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.55, ALogP 5.42, HBA 2, HBD 2, PSA 39.26, QED 0.47
Compound (SMILES): CN(C)CCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: RNSJXWMAYUTWOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 337.42, ALogP 4.18, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): NCCc1c[nH]c2ccc(-c3nc(Cc4ccccc4)no3)cc12
InChIKey: ODYUGGSOAUEDQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.38, ALogP 3.31, HBA 4, HBD 2, PSA 80.73, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(OCCCCCN4CCC(O)CC4)ccc3o2)c1
InChIKey: POPCAXNXWKGYAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.54, ALogP 4.47, HBA 6, HBD 1, PSA 72.14, QED 0.5
Compound (SMILES): O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
InChIKey: WJZHVBZSCOLDKV-YHYXMXQVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 227.22, ALogP 1.35, HBA 2, HBD 3, PSA 73.99, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC(=O)O)cc1
InChIKey: IYDNASQEPFLDOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.41, ALogP 5.34, HBA 4, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: WMJAKEDTFIYKBZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 318.42, ALogP 3.81, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CN(C)CCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: DKSDLSUPQYIZAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 351.45, ALogP 4.57, HBA 4, HBD 0, PSA 42.68, QED 0.56
Compound (SMILES): CN(C)CCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: WTEHNPYGYVPIBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.37, ALogP 3.4, HBA 4, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): CCOC(=O)C1CCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)CC1
InChIKey: ZXEKOBFUIBKWPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 477.6, ALogP 5.67, HBA 6, HBD 0, PSA 68.98, QED 0.26