lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CSc1nnc(-c2cccnc2)n1C
InChIKey: FLHVRWFMRAPNAU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 264.31, ALogP 1.14, HBA 7, HBD 0, PSA 69.9, QED 0.61
Compound (SMILES): CCN1CCSc2ccc(C(=O)NCc3ccccc3Br)cc21
InChIKey: OWXJWCRSKDYQMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.33, ALogP 4.31, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)[nH]n2)cc1C
InChIKey: DQERMNQSYYJNEK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.41, ALogP 4.27, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): c1cncc(-c2nc(-n3ccnc3)c3ccccc3n2)c1
InChIKey: YZPWYOWTOKBUAS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: WRPOZQFPVOIPSJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.31, ALogP 4.26, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChIKey: BKTIMQBBWPUUCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.98, ALogP 4.5, HBA 9, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(O)(c4ccc(I)cc4)CC3)c12.O=C(O)C(=O)O
InChIKey: GXZAKHNZDZWTDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.33, ALogP 4.26, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(I)cc4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: GLMVMQXWYMJJQA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 462.33, ALogP 4.26, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccccc4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: DIKGPWVGRRHAKZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.44, ALogP 3.66, HBA 3, HBD 2, PSA 48.49, QED 0.76
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)c1
InChIKey: SEFPJLPOFRMGEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 455.59, ALogP 4.46, HBA 9, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)cc1C
InChIKey: LUKGCMROAFXMJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.52, ALogP 3.99, HBA 9, HBD 1, PSA 102.39, QED 0.44
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ccc(OCCF)cc23)CC1
InChIKey: JAJJLYDIXJELRC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 447.35, ALogP 4.76, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c12.O=C(O)C(=O)O
InChIKey: FTWLMQRWYILDDU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 4129 nM (pChEMBL 5.380000114440918)
Descriptors: MW 376.46, ALogP 3.66, HBA 4, HBD 2, PSA 66.05, QED 0.57
Compound (SMILES): CN1CCN(Cc2cccc(-c3cc(-c4ccc(F)cc4O)nc(NC(=O)c4ccco4)c3C#N)c2)CC1
InChIKey: XMWFUPCFCYHRKO-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 511.56, ALogP 4.72, HBA 7, HBD 2, PSA 105.63, QED 0.39
Compound (SMILES): CCN1CCN(Cc2cccc(-c3cc(-c4ccc(F)cc4O)nc(NC(=O)c4ccco4)c3C#N)c2)CC1
InChIKey: JLOUFXQEQKGJOU-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.58, ALogP 5.11, HBA 7, HBD 2, PSA 105.63, QED 0.35
Compound (SMILES): CC(Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12)C12CC3CC(CC(C3)C1)C2
InChIKey: MNSFFRMNWXMIHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 493.66, ALogP 5.19, HBA 8, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: AFEOLFPUJYURJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 469.98, ALogP 4.46, HBA 8, HBD 0, PSA 80.46, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCc1ccc3c(c1)OCO3)c1sccc12
InChIKey: YVFSTSJRIZSJNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 544.41, ALogP 4.28, HBA 10, HBD 1, PSA 107.71, QED 0.35
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1nc(-c3ccccc3)oc1C)CC2.Cl
InChIKey: JZJGBHIFFJHOST-UQIIZPHYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 506.69, ALogP 5.08, HBA 5, HBD 1, PSA 78.68, QED 0.54
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)c3ccccc3)cc1)CC2.Cl
InChIKey: SGJTZPZMZOQWBB-JMAPEOGHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 529.73, ALogP 5.35, HBA 4, HBD 1, PSA 69.72, QED 0.44
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)Nc3ccccc3)cc1)CC2.Cl
InChIKey: WJNBDBJRHIBKDQ-JMAPEOGHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 544.74, ALogP 5.37, HBA 4, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(F)cc3)cc1)CC2.Cl
InChIKey: AMUZXSRDGPJDPV-JMAPEOGHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 535.7, ALogP 6.05, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C)cc3)cc1)CC2.Cl
InChIKey: MPJBMNAUFYMUAX-CZCBIWLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.74, ALogP 6.22, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(OC)cc3)cc1)CC2.Cl
InChIKey: XJXPUPDIXBRHRC-CZCBIWLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 547.74, ALogP 5.92, HBA 5, HBD 1, PSA 71.11, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3cccc(OCCF)c23)CC1
InChIKey: PXUGVMBTUUMPQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 3224 nM (pChEMBL 5.489999771118164)
Descriptors: MW 447.35, ALogP 4.76, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(O)cc3)cc1)CC2.Cl
InChIKey: DKCMSGFWGNCAPP-JMAPEOGHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 533.71, ALogP 5.62, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
InChIKey: JMUHJCSDWYRZBY-CZCBIWLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 574.77, ALogP 5.27, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc1)CC2.Cl
InChIKey: KGCFPKAGHIXDAT-CZCBIWLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 610.82, ALogP 5.28, HBA 6, HBD 2, PSA 108.05, QED 0.36
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(N)(=O)=O)cc3)cc1)CC2.Cl
InChIKey: WSIZGFRNKXHRBI-JMAPEOGHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 596.79, ALogP 4.56, HBA 6, HBD 2, PSA 122.04, QED 0.41
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: YOZKWQSSNGTVAW-JMAPEOGHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 561.72, ALogP 5.61, HBA 5, HBD 2, PSA 99.18, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2c1.O=C(O)C(=O)O
InChIKey: OBIVCDXDPAEMMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 1768 nM (pChEMBL 5.75)
Descriptors: MW 376.46, ALogP 3.66, HBA 4, HBD 2, PSA 66.05, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: RREXTSILCFSOLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.29, ALogP 3.81, HBA 3, HBD 2, PSA 52.15, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc3c(O)c(O)ccc3c2)c1O
InChIKey: BYZVMPZTQDCIPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.27, ALogP 3.33, HBA 4, HBD 4, PSA 80.92, QED 0.51
Compound (SMILES): Oc1cc(-c2ccc3cc(O)c(O)c(O)c3c2)cc(O)c1O
InChIKey: CCQXFKHFTVGKSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.27, ALogP 2.74, HBA 6, HBD 6, PSA 121.38, QED 0.38
Compound (SMILES): O=C1C(=O)c2cc(-c3cc(O)c(O)c(O)c3)ccc2C(Oc2c(O)cc(-c3ccc4cc(O)c(O)c(O)c4c3)cc2O)=C1O
InChIKey: PTQVGMBSNSFRRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 596.5, ALogP 4.89, HBA 12, HBD 9, PSA 225.44, QED 0.1
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1csc(-c3ccccc3)n1)CC2.Cl
InChIKey: GUISUVGHUSIVKO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 508.73, ALogP 5.24, HBA 5, HBD 1, PSA 65.54, QED 0.53
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Sc3ccccc3)cc1)CC2.Cl
InChIKey: XNPRSEUDPAZJNE-JMAPEOGHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 533.78, ALogP 6.27, HBA 4, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(S(=O)(=O)c3ccccc3)cc1)CC2.Cl
InChIKey: ZJKYBBQQMVQQEJ-JMAPEOGHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 565.78, ALogP 4.95, HBA 5, HBD 1, PSA 86.79, QED 0.46
Compound (SMILES): Oc1ccc(-c2ccc3c(O)c(O)ccc3c2)cc1O
InChIKey: MHFVXUWPLJQFKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 268.27, ALogP 3.33, HBA 4, HBD 4, PSA 80.92, QED 0.51
Compound (SMILES): Oc1ccc2cc(-c3ccccc3)ccc2c1O
InChIKey: JNTBBQCCUUPQRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Oc1ccccc1-c1ccc2c(O)c(O)ccc2c1
InChIKey: RWWQPVZVAFOAAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.62, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): Oc1cccc(-c2ccc3c(O)c(O)ccc3c2)c1
InChIKey: ZJWQDOAFUMXSBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 252.27, ALogP 3.62, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cnccn2)ccc1O
InChIKey: NUBCWGBHAYLKBS-FRKPEAEDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.26, ALogP 0.95, HBA 6, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cnccn2)cc1O
InChIKey: HKFPOMXISLDIPM-FRKPEAEDSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  85610 nM (pChEMBL 4.066999912261963)
Descriptors: MW 272.26, ALogP 0.95, HBA 6, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: NHAQNKDEUQPSIX-DXOCLGOBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PRKCE
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 334.37, ALogP 2.12, HBA 6, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): CN1CCc2cc3c(c4c2c1cc1ccccc14)OCO3
InChIKey: YUWBTKIVDAWQHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 277.32, ALogP 3.71, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(Br)cc1
InChIKey: PTSBVBCAYLTQNL-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 380.2, ALogP 3.12, HBA 6, HBD 0, PSA 87.26, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1
InChIKey: RHVQGNOZEPBSSD-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 301.3, ALogP 2.36, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ccc(/C=C/C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: IJUNVQOREZBHKC-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 315.33, ALogP 2.66, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: BUHRXTFCHFVRAR-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.33, ALogP 2.36, HBA 7, HBD 0, PSA 96.49, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(C(C)C)cc1
InChIKey: XTUYBOXHWRYPPU-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 343.38, ALogP 3.48, HBA 6, HBD 0, PSA 87.26, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: AFISYERGFLOUQT-FMIVXFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.4, ALogP 4.02, HBA 6, HBD 0, PSA 87.26, QED 0.27
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIKey: JONMXSMABKQCRS-FMIVXFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.43, ALogP 3.94, HBA 7, HBD 0, PSA 96.49, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: LTHDIZOWAIGONP-KODRXGBYSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Ovis aries
UniProt: P00349
Assay: Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy
Measurement: Ki = 748000 nM (pChEMBL 3.130000114440918)
Descriptors: MW 260.13, ALogP -2.35, HBA 6, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
InChIKey: HNECGPFIYSOYHF-HZLVTQRSSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Ovis aries
UniProt: P00349
Assay: Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy
Measurement: Ki = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 246.11, ALogP -2.74, HBA 6, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): O=C(O)c1cc2sccc2s1
InChIKey: GVZXSZWCZGKLRS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 184.24, ALogP 2.66, HBA 3, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: LMJANEYNZOFINJ-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.3, ALogP 2.26, HBA 8, HBD 0, PSA 130.4, QED 0.33
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ZTROUPGCRHSXAO-RTKWQOCYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl containing HDL after 3 hrs by fluorescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 570.81, ALogP 7.9, HBA 4, HBD 2, PSA 100.9, QED 0.24
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: AWPASOZUABXVOH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 420.65, ALogP 4.5, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(F)cc1
InChIKey: GZMNVFUTIXSVMI-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 319.29, ALogP 2.5, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: QKYBBNMPJXASCG-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 335.75, ALogP 3.01, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1F
InChIKey: NRCCVAAPDNQWEP-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 26740 nM (pChEMBL 4.570000171661377)
Descriptors: MW 319.29, ALogP 2.5, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1Cl
InChIKey: QBNMUADYOCPTHB-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 20810 nM (pChEMBL 4.679999828338623)
Descriptors: MW 335.75, ALogP 3.01, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1Br
InChIKey: OXGPOTGNEOKMQX-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 380.2, ALogP 3.12, HBA 6, HBD 0, PSA 87.26, QED 0.33
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIKey: CTAHCBONHHOZRK-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 331.33, ALogP 2.36, HBA 7, HBD 0, PSA 96.49, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: DDFVEPVOFUZFCZ-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 14530 nM (pChEMBL 4.840000152587891)
Descriptors: MW 346.3, ALogP 2.26, HBA 8, HBD 0, PSA 130.4, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1cccc(F)c1
InChIKey: CYFPQVFLFVUCKY-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 12420 nM (pChEMBL 4.909999847412109)
Descriptors: MW 319.29, ALogP 2.5, HBA 6, HBD 0, PSA 87.26, QED 0.35
Compound (SMILES): COc1cccc(/C=C/C(=O)OCCn2c([N+](=O)[O-])cnc2C)c1
InChIKey: NYLURTZYLDYWMN-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 13870 nM (pChEMBL 4.860000133514404)
Descriptors: MW 331.33, ALogP 2.36, HBA 7, HBD 0, PSA 96.49, QED 0.33
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccnc5ccccc45)CC3)CC2)cc1
InChIKey: AEQHEVDDTLOOMD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.67, ALogP 4.74, HBA 5, HBD 0, PSA 25.85, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: GXAJAEYMTGMWDK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.63, ALogP 3.89, HBA 5, HBD 0, PSA 25.85, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)n4)CC3)CC2)c1
InChIKey: PBQPCCMEDMVKBH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.66, ALogP 4.2, HBA 5, HBD 0, PSA 25.85, QED 0.55
Compound (SMILES): CC(C)[C@H](C)Nc1cc(-c2[nH]c(=O)[nH]c2-c2ccc(F)cc2)ccn1
InChIKey: JINDHPYXCKJQGI-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 340.4, ALogP 4.03, HBA 3, HBD 3, PSA 73.57, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccnc5ccccc45)CC3)CC2)c1
InChIKey: YVYMJYSSXPEYLE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.69, ALogP 5.05, HBA 5, HBD 0, PSA 25.85, QED 0.41
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1
InChIKey: LHRSLSNYJPWXLS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.09, ALogP 4.85, HBA 5, HBD 0, PSA 22.19, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1F)c1cccs1
InChIKey: OSVGMRRNTWTZGC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.28, ALogP 2.82, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1cccs1
InChIKey: NATNBAQTCHTIFV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 242.3, ALogP 3.48, HBA 2, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): C[C@@H](Nc1cc(-c2[nH]c(=O)[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: SIFWKCGECONQHE-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 374.42, ALogP 4.74, HBA 3, HBD 3, PSA 73.57, QED 0.47
Compound (SMILES): O=c1[nH]c(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: WUYMXKVPXVAQGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 255.25, ALogP 2.57, HBA 2, HBD 2, PSA 61.54, QED 0.74
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](CC)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: JCEIHOKCTXCFBI-SJQSDZARSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 15 mins by fluorimetric assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 636.91, ALogP 5.42, HBA 10, HBD 2, PSA 126.82, QED 0.18
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](Cc3ccccc3)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: VRSPHWOZMHPVOQ-BWBAVGLMSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 15 mins by fluorimetric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 698.98, ALogP 6.26, HBA 10, HBD 2, PSA 126.82, QED 0.14
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C)cc2)cc(OCCc2ccc(C)cc2)n1)C(=O)O
InChIKey: BUCFYPOIQPKROS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 494.66, ALogP 6.07, HBA 6, HBD 1, PSA 81.54, QED 0.22
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 15 mins by fluorimetric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): NC(=O)c1cccc(C2CO2)c1
InChIKey: LTNKXJKTQJSLMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 163.18, ALogP 0.86, HBA 2, HBD 1, PSA 55.62, QED 0.66
Compound (SMILES): O=c1[nH]ccc2c(Br)cccc12
InChIKey: UKIWLFJYNMJPEG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 224.06, ALogP 2.29, HBA 1, HBD 1, PSA 32.86, QED 0.73
Compound (SMILES): [3H]c1cccc(CCN[C@@H](C)c2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1
InChIKey: IVJMPNWKSHRNIF-ADVSNCHDSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.51, ALogP 5.16, HBA 7, HBD 1, PSA 77.23, QED 0.32
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCCCCCC(=O)OCCCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: MLYWUDPUFFMOQV-FYJGNVAPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-phorbol 12,13-dibutyrate (PDBU) from protein kinase C alpha with phosphatidylserine
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCCCCCCCC(=O)OCCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: AXCFNTWBXHYEMM-FYJGNVAPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-phorbol 12,13-dibutyrate (PDBU) from protein kinase C alpha with phosphatidylserine
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCCCCCCCCOC(=O)CC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: AMSRIEZDPSEPKY-FYJGNVAPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-phorbol 12,13-dibutyrate (PDBU) from protein kinase C alpha with phosphatidylserine
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CC(C)C(C/C=C1/C(=O)OC(CO)(COC(=O)C(C)(C)C)C1(C)C)C(C)C
InChIKey: KJZLQHREPYKCJR-BOPFTXTBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity for isolated C1b domain of protein kinase C-delta
Measurement: Ki = 3473 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.54, ALogP 4.13, HBA 5, HBD 1, PSA 72.83, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: LQMGQGGBJLJMJU-IPAVHTEYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continuous assay 
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 824.93, ALogP 2.54, HBA 9, HBD 7, PSA 238.2, QED 0.12
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[N-]=[N+]=N[C@H]1CN[C@@H](C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)C1
InChIKey: UIFYTEOOMAYGNL-WACNOPNOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.36, ALogP -1.04, HBA 7, HBD 4, PSA 214.5, QED 0.06
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[N-]=[N+]=N[C@@H]1CN[C@@H](C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)C1
InChIKey: UIFYTEOOMAYGNL-RUWOQTFVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.36, ALogP -1.04, HBA 7, HBD 4, PSA 214.5, QED 0.06
Compound (SMILES): NC(=O)[C@H]1C[C@H](N)CN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBLOOQCJQUJYQJ-BNJBZVRKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.4, HBA 7, HBD 5, PSA 208.99, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CN[C@@H](C(N)=O)C1)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-BNJBZVRKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): NC(=O)[C@H]1C[C@H](NC(=O)C(F)(F)F)CN1C(=O)[C@H](N)CCC/N=C(/N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: ACYLIFPBFUINEM-HNPMAXIBSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.36, ALogP -2.68, HBA 7, HBD 5, PSA 212.07, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N1C[C@@H](NC(=O)C(F)(F)F)C[C@@H]1C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: ACYLIFPBFUINEM-CGJXVAEWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.36, ALogP -2.47, HBA 7, HBD 6, PSA 209.57, QED 0.08
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N1C[C@H](NC(=O)C(F)(F)F)C[C@@H]1C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: ACYLIFPBFUINEM-ARIDFIBWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.36, ALogP -2.47, HBA 7, HBD 6, PSA 209.57, QED 0.08
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[N-]=[N+]=N[C@H]1CN[C@@H](C(=O)N[C@H](CCCNC(=N)N[N+](=O)[O-])C(N)=O)C1
InChIKey: IOQUUUGEVYJADN-JEFWNKQSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.35, ALogP -1.92, HBA 7, HBD 6, PSA 224.03, QED 0.04
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[N-]=[N+]=N[C@@H]1CN[C@@H](C(=O)N[C@H](CCCNC(=N)N[N+](=O)[O-])C(N)=O)C1
InChIKey: IOQUUUGEVYJADN-ZJWYQBPBSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.35, ALogP -1.92, HBA 7, HBD 6, PSA 224.03, QED 0.04
Compound (SMILES): N=C(NCCC[C@@H](N)C(=O)N1C[C@H](NC(=O)C(F)(F)F)C[C@@H]1C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: ACYLIFPBFUINEM-QTPPMTSNSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.36, ALogP -2.47, HBA 7, HBD 6, PSA 209.57, QED 0.08
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N1C[C@H](N)C[C@@H]1C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBLOOQCJQUJYQJ-ZEQLNYICSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.19, HBA 7, HBD 6, PSA 206.49, QED 0.09
Compound (SMILES): N=C(NCCC[C@@H](N)C(=O)N1C[C@H](N)C[C@@H]1C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBLOOQCJQUJYQJ-JEFWNKQSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.19, HBA 7, HBD 6, PSA 206.49, QED 0.09
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)[C@H]1C[C@H](N)CN1)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YFHSUHTUGQFSOG-ZJWYQBPBSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)[C@H]1C[C@@H](N)CN1)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YFHSUHTUGQFSOG-JEFWNKQSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): N=C(NCCC[C@H](NC(=O)[C@H]1C[C@@H](N)CN1)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YFHSUHTUGQFSOG-ZEQLNYICSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): N=C(NCCC[C@H](NC(=O)[C@H]1C[C@H](N)CN1)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YFHSUHTUGQFSOG-BNJBZVRKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): N=C(NCCC[C@@H](N)C(=O)N1C[C@@H](N)C[C@@H]1C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBLOOQCJQUJYQJ-ZJWYQBPBSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.19, HBA 7, HBD 6, PSA 206.49, QED 0.09
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65