lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WCBMZHEXSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged human muscarinic M4 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): Cc1noc(C2CN3CCC2C3)n1
InChIKey: JRYHRRQEXVCFPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro negative chronotropic effect on electrically driven guinea pig atria(mediated by Muscarinic M2 receptor)
Measurement: EC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 179.22, ALogP 0.8, HBA 4, HBD 0, PSA 42.16, QED 0.64
Compound (SMILES): O=C1Cc2c(cccc2N2CCN(Cc3ccccc3)CC2)N1
InChIKey: TUVRDSTTWFDDHW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards human Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 307.4, ALogP 2.5, HBA 3, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of radioligand binding to human Somatostatin receptor type 5 expressed in CHO-K1 cells.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: BISVFNHMXVNVMG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards human Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Brc1ccc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c12
InChIKey: RBUDKKJLRVBPDA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards human Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 370.29, ALogP 4.25, HBA 2, HBD 1, PSA 22.27, QED 0.74
Compound (SMILES): c1ccc(CN2CCN(c3cccc4[nH]ccc34)CC2)cc1
InChIKey: JLZIBIQTDGMAFZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards human Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 291.4, ALogP 3.49, HBA 2, HBD 1, PSA 22.27, QED 0.8
Compound (SMILES): Oc1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
InChIKey: MKJHGVZTPBBKML-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards human Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 308.38, ALogP 2.59, HBA 4, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): Clc1ccc2[nH]ccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: IRFLVVGRMBDQSJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards human Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NDEBJOYSLDGPCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 303.36, ALogP 4.36, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: QISLMXIYRQCLIR-FUMNGEBKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.71, ALogP 1.38, HBA 7, HBD 6, PSA 116.48, QED 0.2
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DONMTDNLNMLOIC-OTWHNJEPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 527.62, ALogP -0.08, HBA 8, HBD 5, PSA 175.4, QED 0.24
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: GUTLHNWEBBMLCC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 593.72, ALogP 5.32, HBA 6, HBD 3, PSA 100.13, QED 0.29
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR gamma
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: FOGMNVRCPAJQDZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 591.75, ALogP 5.83, HBA 6, HBD 2, PSA 79.9, QED 0.31
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)N(C)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AHCOOGMIZVMEKD-PKUSAGTQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 622.77, ALogP 6.77, HBA 7, HBD 1, PSA 108.51, QED 0.15
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O
InChIKey: STVSJGZHUJJREA-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum LAP
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 377.38, ALogP 2.82, HBA 4, HBD 4, PSA 120.85, QED 0.5
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNCc1ccccc1)CCn1cc2c2ccccc21
InChIKey: RIXHNSFDUIBDSB-QHCPKHFHSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 530.63, ALogP 4.74, HBA 6, HBD 2, PSA 77.29, QED 0.33
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XETGFITVYCWVGB-KDJFERLWSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 567.09, ALogP 5.88, HBA 7, HBD 2, PSA 117.3, QED 0.17
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)O)C(N)=O
InChIKey: XHTPNLWJKHXMSN-UBLLTGQXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 872, ALogP -1.12, HBA 10, HBD 12, PSA 360.78, QED 0.02
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C)cc1
InChIKey: CACGBSVXIXSELL-PKUSAGTQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 577.77, ALogP 6.83, HBA 5, HBD 2, PSA 74.16, QED 0.22
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KADUIVAIJUZKJS-KDJFERLWSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 532.64, ALogP 5.23, HBA 7, HBD 2, PSA 117.3, QED 0.2
Compound (SMILES): CN1CCN(C[C@@H]2CCn3cc(c4ccccc43)C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCO2)CC1
InChIKey: QKXPAKQCFJVAFI-NRFANRHFSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.64, ALogP 3.2, HBA 7, HBD 1, PSA 71.74, QED 0.41
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonism of human S1P-1 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Binding constant for MARK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAIHKNYZIMVIIW-GSPXPSQGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration against human melanocortin 5 receptor (hMC5R) in HEK293 cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 904.05, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YQTAOHSPORUWMC-WUVHBKSUSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 594.71, ALogP 6.04, HBA 7, HBD 2, PSA 117.3, QED 0.18
Compound (SMILES): CC(C)C1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)C)N1
InChIKey: OXDMFICMRHFYME-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 649.84, ALogP 6.18, HBA 6, HBD 3, PSA 130.6, QED 0.12
Compound (SMILES): CSc1nc(Cl)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: ASPBFSRVAPVCDU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.76, ALogP 3.7, HBA 4, HBD 0, PSA 49.57, QED 0.48
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1
InChIKey: JEZMYAZTGNMODX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 621.78, ALogP 5.68, HBA 6, HBD 3, PSA 130.6, QED 0.14
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: JZHXLYHEWUWHQL-LVYIWIAJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C adrenergic receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 632.63, ALogP 7.83, HBA 5, HBD 2, PSA 74.16, QED 0.19
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCCC1)CCn1cc2c2ccccc21
InChIKey: WORLFHNBHSSAJQ-FQEVSTJZSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 494.6, ALogP 4.05, HBA 6, HBD 1, PSA 68.5, QED 0.43
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-NSKBAKJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: The binding affinity towards 5-hydroxytryptamine 2C receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: OZAXJINUJRJQJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after 20 mins by liquid scintillation counting
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 467.57, ALogP 0.86, HBA 10, HBD 0, PSA 80.77, QED 0.53
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21
InChIKey: ADVDNJCNXOTAHZ-NRFANRHFSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 580.67, ALogP 3.93, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): NC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: JPLUPRIZLHXUPQ-INIZCTEOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.5, ALogP 2.91, HBA 6, HBD 2, PSA 91.28, QED 0.45
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCOCC1)CCn1cc2c2ccccc21
InChIKey: CLHMTFQYMLYQME-FQEVSTJZSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 510.59, ALogP 3.28, HBA 7, HBD 1, PSA 77.73, QED 0.42
Compound (SMILES): C/C(=C/c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-RAXLEYEMSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of Retinoic acid receptor RAR gamma
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): CCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: NUMBAUNTQNULKR-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 196.29, ALogP 2.55, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: UBKDBZOZDHJNMJ-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 210.32, ALogP 2.94, HBA 2, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of MRP2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CNC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZEYTZKVCOZMUKL-KRWDZBQOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.53, ALogP 3.17, HBA 6, HBD 2, PSA 77.29, QED 0.46
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-QSAPEBAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor in guinea pig brain membranes
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: IADKHNLYTDEPGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of c-Jun N-terminal kinase 1-alpha 1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.46, ALogP 5.29, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: The compound was tested for binding affinity against Alpha-1A adrenergic receptor from bovine clones.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): O=C1Cc2c(ccc(Cl)c2N2CCN(Cc3ccccc3)CC2)N1
InChIKey: PIPVZEXRFVHTJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Homo sapiens (human) dopamine D2S receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 341.84, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccccc12
InChIKey: SHGLJXBLXNNCTE-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Cc1ccc(C[N+](C)(C)C)o1
InChIKey: KOWVJDFMEZKDDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 154.23, ALogP 1.79, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): C=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NBFZVLQBKCNVGZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 using [3H]-SCN 23390 in rat brain
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 302.42, ALogP 3.81, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)=C1c2ccc(Cl)cc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: QCJIDMPIJUWNKR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 using [3H]-SCN 23390 in rat brain
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 364.92, ALogP 5.24, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NJUSHLPQKJYNMD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 using [3H]-SCN 23390 in rat brain
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-WCBMZHEXSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged human muscarinic M5 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): Cc1noc(C2CN3CCC2C3)n1
InChIKey: JRYHRRQEXVCFPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro contraction of guinea pig myenteric plexus preparation (mediated by Muscarinic M3 receptor)
Measurement: EC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 179.22, ALogP 0.8, HBA 4, HBD 0, PSA 42.16, QED 0.64
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst1) expressed in hSF6 cells.
Measurement: Kd = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: BISVFNHMXVNVMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Oc1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
InChIKey: MKJHGVZTPBBKML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Homo sapiens (human) dopamine D2S receptor
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 308.38, ALogP 2.59, HBA 4, HBD 2, PSA 55.39, QED 0.78
Compound (SMILES): CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NDEBJOYSLDGPCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y181I
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 4.36, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: QISLMXIYRQCLIR-FUMNGEBKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.71, ALogP 1.38, HBA 7, HBD 6, PSA 116.48, QED 0.2
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DONMTDNLNMLOIC-OTWHNJEPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 527.62, ALogP -0.08, HBA 8, HBD 5, PSA 175.4, QED 0.24
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3303.7 nM (pChEMBL 5.480000019073486)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O
InChIKey: STVSJGZHUJJREA-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.38, ALogP 2.82, HBA 4, HBD 4, PSA 120.85, QED 0.5
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNCc1ccccc1)CCn1cc2c2ccccc21
InChIKey: RIXHNSFDUIBDSB-QHCPKHFHSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 530.63, ALogP 4.74, HBA 6, HBD 2, PSA 77.29, QED 0.33
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 11 hrs by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CN1CCN(C[C@@H]2CCn3cc(c4ccccc43)C3=C(C(=O)NC3=O)c3cn(c4ccccc34)CCO2)CC1
InChIKey: QKXPAKQCFJVAFI-NRFANRHFSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.64, ALogP 3.2, HBA 7, HBD 1, PSA 71.74, QED 0.41
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonism of human S1P-3 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Binding constant for MEK4 kinase domain
Measurement: Kd = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCCC1)CCn1cc2c2ccccc21
InChIKey: WORLFHNBHSSAJQ-FQEVSTJZSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 494.6, ALogP 4.05, HBA 6, HBD 1, PSA 68.5, QED 0.43
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-NSKBAKJYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radioligand was determined
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: The binding affinity towards 5-hydroxytryptamine 3 receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21
InChIKey: ADVDNJCNXOTAHZ-NRFANRHFSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 580.67, ALogP 3.93, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): NC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: JPLUPRIZLHXUPQ-INIZCTEOSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 440.5, ALogP 2.91, HBA 6, HBD 2, PSA 91.28, QED 0.45
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCOCC1)CCn1cc2c2ccccc21
InChIKey: CLHMTFQYMLYQME-FQEVSTJZSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 510.59, ALogP 3.28, HBA 7, HBD 1, PSA 77.73, QED 0.42
Compound (SMILES): C/C(=C/c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-RAXLEYEMSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: In vitro binding affinity for Retinoic acid receptor RAR gamma
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for the displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1A receptor stably expressed in CHO cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CNC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZEYTZKVCOZMUKL-KRWDZBQOSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 454.53, ALogP 3.17, HBA 6, HBD 2, PSA 77.29, QED 0.46
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-QSAPEBAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: IADKHNLYTDEPGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-beta 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.46, ALogP 5.29, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: The compound was tested for binding affinity against Alpha-2A adrenergic receptor from human clones.
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): O=C1Cc2c(ccc(Cl)c2N2CCN(Cc3ccccc3)CC2)N1
InChIKey: PIPVZEXRFVHTJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]quinpirole from high affinity agonist binding site of D2 receptor in Rattus norvegicus (rat) striatal membrane
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 341.84, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccccc12
InChIKey: SHGLJXBLXNNCTE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Cc1ccc(C[N+](C)(C)C)o1
InChIKey: KOWVJDFMEZKDDT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 154.23, ALogP 1.79, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): C=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NBFZVLQBKCNVGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 using [3H]spiperone in rat brain
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 302.42, ALogP 3.81, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)=C1c2ccc(Cl)cc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: QCJIDMPIJUWNKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 using [3H]spiperone in rat brain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.92, ALogP 5.24, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: NJUSHLPQKJYNMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 using [3H]spiperone in rat brain
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.48, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65