lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1
InChIKey: ZZVGLDBDDYESAB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against recombinant human (neuronal nitric oxide synthase) n-NOS
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 369.92, ALogP 5.17, HBA 3, HBD 3, PSA 47.91, QED 0.31
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: ZNRZNAHHOIANAO-CCVNUDIWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 529.68, ALogP 7.29, HBA 5, HBD 2, PSA 105.32, QED 0.21
Compound (SMILES): C1=C(CN2CCOCC2)COc2c1cccc2OC[C@@H]1CNCCO1
InChIKey: RTKDBEOSPDFLGD-KRWDZBQOSA-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 346.43, ALogP 1.16, HBA 6, HBD 1, PSA 52.19, QED 0.86
Compound (SMILES): Nc1ccc2ccccc2n1
InChIKey: GCMNJUJAKQGROZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: JIYRSPUMGRIYBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with L100I (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.35, ALogP 5.62, HBA 2, HBD 0, PSA 17.82, QED 0.43
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccccc3)nc12
InChIKey: BKVXKVKAUFFGAM-PKNBQFBNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1.[Br-]
InChIKey: CAEPIUXAUPYIIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: LMHJODWZPPIPQX-GHXNOFRVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 373.39, ALogP 1.13, HBA 5, HBD 3, PSA 117.36, QED 0.55
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: FNZUUGCKBYLYMM-ZSOIEALJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.44, ALogP 1.91, HBA 5, HBD 3, PSA 117.36, QED 0.53
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: MMAAFRFXWDLEGA-WDZFZDKYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.29, ALogP 1.92, HBA 4, HBD 3, PSA 108.49, QED 0.58
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: UIJBJQDAZCEJGM-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.57, ALogP 1.62, HBA 6, HBD 4, PSA 133.83, QED 0.39
Compound (SMILES): CC1=CC(C)(C)Nc2ccccc21
InChIKey: ZNRLMGFXSPUZNR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 173.26, ALogP 3.29, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C1Cc1ccccc1
InChIKey: JHDHNKDQVCVUJN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 111.43 nM (pChEMBL 6.949999809265137)
Descriptors: MW 287.79, ALogP 3.82, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C1C=C(c2c[nH]c3ccccc23)c2ccccc2C1=O
InChIKey: JGGZODMUNMPWQU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against recombinant human CD45 using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 273.29, ALogP 3.37, HBA 2, HBD 1, PSA 49.93, QED 0.69
Compound (SMILES): CC(C)=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: ZNFFMCYSMBXZQU-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.88, ALogP 4.52, HBA 3, HBD 1, PSA 23.96, QED 0.65
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C1c1ccccc1
InChIKey: AVXGCGYACIYZAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 503.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIKey: QJCQJXOEXKINTC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.36, ALogP 3.44, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: IBBDZRORXASUQY-BOPFTXTBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.38, ALogP 3.89, HBA 3, HBD 2, PSA 71.19, QED 0.54
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc2c1CCOC2=O
InChIKey: XJGFIPURTFEPNE-GHXNOFRVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.31, ALogP 2.23, HBA 4, HBD 2, PSA 80.42, QED 0.66
Compound (SMILES): O=C1Nc2cccc(C3CCNCC3)c2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: GHRJDUDIROBWRM-GDNBJRDFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.42, ALogP 2.69, HBA 4, HBD 3, PSA 83.22, QED 0.57
Compound (SMILES): O=C1Nc2cccc(CCO)c2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: KJUURYWTEJSJCF-WQLSENKSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity was tested against Src protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.34, ALogP 1.76, HBA 4, HBD 3, PSA 91.42, QED 0.59
Compound (SMILES): OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 2431 nM (pChEMBL 5.610000133514404)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): Cc1sc(N)c(C(=O)c2ccccc2)c1C
InChIKey: JTKCGRTZGKUQJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.32, ALogP 3.18, HBA 3, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
InChIKey: HTMNINCXKXABOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Tested for 5-hydroxytryptamine 4 binding affinity against zacopride
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.82, ALogP 2.29, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: GNKDKYIHGQKHHM-RJKLHVOGSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 3370.92
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3cccc(C#N)c3)c3ccccc3)CC2)CC1
InChIKey: UALHUWYCEAVLAG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 537.71, ALogP 4.97, HBA 5, HBD 0, PSA 77.52, QED 0.33
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc1OC(C)=O
InChIKey: BVIKBMYJXPYNNC-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.41, ALogP 4.18, HBA 7, HBD 0, PSA 91.79, QED 0.46
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
InChIKey: YFEPUDFZMYDTMF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Migration of compound was evaluated in cell migration assay with C-C chemokine receptor type 5-transfected L1.2 cells or activated human peripheral blood lymphocytes
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 512.7, ALogP 5.1, HBA 4, HBD 0, PSA 53.73, QED 0.34
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: NCDCQNWXYJMYAZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Migration of compound was evaluated in cell migration assay with C-C chemokine receptor type 5-transfected L1.2 cells oractivated human peripheral blood lymphocytes
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 481.68, ALogP 6.6, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): Cc1ccc2cccc(OC(=O)/C=C/c3ccc(O)c(O)c3)c2n1
InChIKey: UMTKJZMUVSNGQY-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.33, ALogP 3.57, HBA 5, HBD 2, PSA 79.65, QED 0.33
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: IIRZCWUQUBSIPF-XZNUVMSOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor kappa 1 using [3H]- U-69,593 as radioligand
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 384.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.79, QED 0.48
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NC2CC3CCC(C2)N3C)c2ccccc21
InChIKey: AFOFVIBWSLOHFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.44, ALogP 2.57, HBA 5, HBD 1, PSA 59.27, QED 0.91
Compound (SMILES): CCn1c(=O)n(C(=O)NC2CC3CCC(C2)N3C)c2ccccc21
InChIKey: MZRKHUUDDHJVHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.42, ALogP 2.01, HBA 5, HBD 1, PSA 59.27, QED 0.92
Compound (SMILES): CN(CCCCc1c[nH]cn1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: QJPBTFRGWJLPSI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition constant against histamine H3 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.94, ALogP 4.93, HBA 3, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): Nc1cccc2ccc(/C=C/c3ccc(O)c(O)c3)nc12
InChIKey: PIAVAJGOHKOQGW-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.4, HBA 4, HBD 3, PSA 79.37, QED 0.5
Compound (SMILES): O=C1C=C2C(=CCOC2O)O1
InChIKey: ZRWPUFFVAOMMNM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 154.12, ALogP -0.3, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)ccc1O
InChIKey: PGXQQFHHGWTJAA-ORCRQEGFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested in vitro to inhibit human immuno virus-1 (HIV-1) using enzymatic disintegration assay.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 351.31, ALogP 3.21, HBA 5, HBD 4, PSA 127.95, QED 0.57
Compound (SMILES): Oc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1O
InChIKey: WNDFQQZTILEGAV-QPJJXVBHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 3.52, HBA 4, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1
InChIKey: JBRPUKJNMGIQRP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Migration of compound was evaluated in cell migration assay with C-C chemokine receptor type 5-transfected L1.2 cells or activated human peripheral blood lymphocytes
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 495.71, ALogP 6.47, HBA 3, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: RYENLSMHLCNXJT-CYXFISRXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from guinea pig brain kappa opoid receptor after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 414.5, ALogP 2.79, HBA 7, HBD 1, PSA 80.59, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(O)c(O)c3)nc12
InChIKey: SUQHOZYLBZTZAT-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP 3.72, HBA 5, HBD 2, PSA 96.49, QED 0.44
Compound (SMILES): CC(=O)Oc1cccc2ccc(/C=C/c3ccccc3)nc12
InChIKey: OSAOSEQEULTDNB-ZRDIBKRKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 289.33, ALogP 4.33, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: QTBFXTDVGVUEJQ-KPKJPENVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.38, ALogP 3.67, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): CN(C)C1CCC2(C)CC1(C)Cc1ccc(O)cc12
InChIKey: PBLYKDHZSNMTDF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCC(=O)O[C@@]1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1C
InChIKey: REXOMGWVBIKJKZ-BIAFCPFJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Neuroleptic activity in terms of [3H]spiroperidol binding to dopamine receptor D2 in rat striatal membrane.
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.52, ALogP 4.98, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): Cc1nc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: AZSCGFLVNBRMKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Migration of compound was evaluated in cell migration assay with C-C chemokine receptor type 5-transfected L1.2 cells oractivated human peripheral blood lymphocytes
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 499.66, ALogP 4.63, HBA 5, HBD 0, PSA 66.62, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)cc1
InChIKey: PSNUXVHTFCBHQG-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 592.69, ALogP 5.82, HBA 7, HBD 3, PSA 104.21, QED 0.17
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: GFFLTURAVOQTBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Antibacterial activity against Staphylococcus aureus
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 318.38, ALogP 2.04, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2C
InChIKey: LSATYGDNBSFOOX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of dihydrofolate reductase of Neisseria gonorrhoeae
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 312.42, ALogP 3.07, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
InChIKey: MYPWSRSRUZNFDA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Antibacterial activity against Escherichia coli
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 286.34, ALogP 1.67, HBA 6, HBD 3, PSA 107.28, QED 0.72
Compound (SMILES): COCC12Cc3ccc(O)cc3C(C)(CCC1N(C)C)C2
InChIKey: LMPYGANIBIHENG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid receptor delta 1 binding site
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: GGKXIITZBSPCQP-IZIWAXSGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Compound was evaluated for the percent inhibition of Cathepsin D in Bovine
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 730.03, ALogP 4.9, HBA 7, HBD 5, PSA 170.35, QED 0.12
Compound (SMILES): Nc1sccc1C(=O)c1ccccc1
InChIKey: VXIMIQNIBMDZCM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 203.27, ALogP 2.56, HBA 3, HBD 1, PSA 43.09, QED 0.76
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(/C=C/C)c1OC
InChIKey: UOIQTDSJJJBQGF-YDFGWWAZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity against Escherichia coli
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 310.4, ALogP 3.31, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CNC1CCC2(C)CC1(CO)Cc1ccc(O)cc12
InChIKey: HBHHFUIZPMLGCC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 261.37, ALogP 1.96, HBA 3, HBD 3, PSA 52.49, QED 0.76
Compound (SMILES): COCC12Cc3ccc(O)cc3C(C)(CCC1N)C2
InChIKey: OIWCGKHLZPNFSY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Activity was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 261.36, ALogP 2.35, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): CC12CCC(N)C(CO)(Cc3ccc(O)cc31)C2
InChIKey: TYULFMDMDFGHME-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]DPDPE at Opioid receptor delta 1 binding site
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 1.7, HBA 3, HBD 3, PSA 66.48, QED 0.71
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: KFDHCUNXEPNTLZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 498.67, ALogP 5.23, HBA 4, HBD 0, PSA 53.73, QED 0.36
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: LXIQLCKAIYEIEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 483.66, ALogP 5.39, HBA 5, HBD 0, PSA 52.57, QED 0.49
Compound (SMILES): COc1ccc(N2CCNCC2)cc1
InChIKey: MRDGZSKYFPGAKP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: BAEJBRCYKACTAA-WGUOAFTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor-1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 414.5, ALogP 2.87, HBA 7, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: KFQMAIZBNWWGPO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca fascicularis
UniProt: P61814
Assay: Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 482.67, ALogP 6, HBA 4, HBD 0, PSA 39.68, QED 0.45
Compound (SMILES): C[N+]1(C)C2CCC1CC1(C2)OC(=O)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JZSYDTXBIMSNGM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Compound was tested for binding affinity against Muscarinic acetylcholine receptor M4 in NG 108-15 cell homogenates
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 364.46, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2
InChIKey: DCRSGBFAFLZIKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of dihydrofolate reductase of Neisseria gonorrhoeae
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 298.39, ALogP 2.51, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2
InChIKey: TYRPKYSOJTWTJG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of dihydrofolate reductase of Neisseria gonorrhoeae
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 284.36, ALogP 2.12, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): Cc1nc(-c2ccncc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: IFESUQBEIVOUSO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Migration of compound was evaluated in cell migration assay with C-C chemokine receptor type 5-transfected L1.2 cells oractivated human peripheral blood lymphocytes
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 560.75, ALogP 6.45, HBA 6, HBD 0, PSA 65.46, QED 0.27
Compound (SMILES): Cc1nc(-c2ccccc2)nc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: NZFYIDWRHCRROY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Migration of compound was evaluated in cell migration assay with C-C chemokine receptor type 5-transfected L1.2 cells oractivated human peripheral blood lymphocytes
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 559.76, ALogP 7.06, HBA 5, HBD 0, PSA 52.57, QED 0.25
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc(Br)cc3)CC2)CC1
InChIKey: UWYRPZAYLGOTBK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.48, ALogP 5.64, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)(C)C2
InChIKey: YNVPABOAOPXBNC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of dihydrofolate reductase of Neisseria gonorrhoeae
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 312.42, ALogP 2.9, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC
InChIKey: JBPOEAXDLNNAQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Antibacterial activity against Staphylococcus aureus DHFR
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 310.4, ALogP 2.7, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: VSESKFNACWACPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Antibacterial activity against Escherichia coli DHFR
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 312.42, ALogP 2.92, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NMLUOJBSAYAYEM-QALMDFCDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in rat RBL cell membranes incubated for 60 mins
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 368.48, ALogP 3.82, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-QVRQZEMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opoid receptor in Dunkin-Hartley guinea pig brain after 1 hr by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1OC
InChIKey: WXPAWDMWSJYTRJ-RUDMXATFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.33, ALogP 3.75, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): C/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SEHOBMVXPBLACF-DIZYNNQWSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Effective concentration against human GluR6 expressed in HEK293 cells
Measurement: EC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 305.29, ALogP 1.78, HBA 6, HBD 2, PSA 127.7, QED 0.28
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIKey: NAVAGRCBXRSPTH-QNDCKANFSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 297.74, ALogP 2.25, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
InChIKey: BOCUKUHCLICSIY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.89, ALogP 1.23, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): N#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccccc2)CC1
InChIKey: JXPFVJLJUKGXQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from the cloned human Dopamine receptor D2L stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88
Compound (SMILES): N#CC(C#N)=Cc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]1
InChIKey: HEBQIUNCEBCMFD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from the cloned human D3 dopamine receptor stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): CCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KXVTWKUIWACPEZ-RITPCOANSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 189.21, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): N#CC(C#N)=Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: FASYQPOSAUOTDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from the cloned human D3 dopamine receptor stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88
Compound (SMILES): N#CC(C#N)=Cc1ccc(CN2CCN(c3ccccc3)CC2)[nH]1
InChIKey: FMWVLGRDWGHGJV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from the cloned human D3 dopamine receptor stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 1, PSA 69.85, QED 0.88
Compound (SMILES): C=CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: APFSBOCBNKHACW-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Effective concentration against human GluR6 expressed in HEK293 cells
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 187.19, ALogP 0.07, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N#CC(C#N)=Cc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c[nH]1
InChIKey: LGXAESURRIWEJV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from the cloned human D3 dopamine receptor stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding to human LXRbeta
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): CC(=O)NCCCCCCNC(C)=O
InChIKey: BNQSTAOJRULKNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 200.28, ALogP 0.82, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CCCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: BKBDKDBPUAZQBT-SFYZADRCSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 217.26, ALogP 1.07, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: YLDKSXXXIVZVJZ-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: In vitro for inhibitory activity against myosin light-chain kinase from chicken gizzard (M-kinase)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.37, ALogP 4.21, HBA 2, HBD 2, PSA 49.82, QED 0.44
Compound (SMILES): CN(C)C1CCC2(C)CC1(CO)Cc1ccc(O)cc12
InChIKey: DYPNTTBEDJXBAY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Activity was evaluated by inhibition of the binding of 1 nM [3H]U-69593 at Opioid receptor kappa 1 binding site
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 275.39, ALogP 2.3, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
InChIKey: VWVYILCFSYNJHF-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.44, ALogP 4.6, HBA 4, HBD 1, PSA 62.75, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activation of LXRbeta co-transfected in COS7 cells with RXRalpha by reporter transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ROUUACIJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CO/N=C1/CCCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1
InChIKey: RUILUWMFIHGOHD-NKFKGCMQSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.53, ALogP 3.29, HBA 6, HBD 2, PSA 114.29, QED 0.6
Compound (SMILES): COCCOC(=O)N(C)C1CCCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1
InChIKey: RMIHUCKIXBQQLS-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.63, ALogP 3.37, HBA 7, HBD 2, PSA 131.47, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N4CCOC4=O)C3)cc2)cc1
InChIKey: HVGJVSYGPSRPHL-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 488.56, ALogP 3.1, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCc1ccnc(N)c1
InChIKey: SJWHILBZPGQBJE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 122.17, ALogP 1.23, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCC/C(=N/OC(C)(C)C)C3)cc2)cc1
InChIKey: DHMHJSLNCAYKRH-QOMWVZHYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 488.61, ALogP 4.46, HBA 6, HBD 2, PSA 114.29, QED 0.53
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2
InChIKey: JVGBTTIJPBFLTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat was determined using [3H]8-OH-DPAT in binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 379.46, ALogP 2.25, HBA 5, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
InChIKey: IATJRNATRBECGI-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro antagonistic activity towards alpha-1A adrenergic receptor in rat vas deferens
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 451.52, ALogP 2.38, HBA 7, HBD 1, PSA 85.79, QED 0.62
Compound (SMILES): COCCOC(=O)NC1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: HZWSSUJZEMEIID-YABDQXBESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 = 9128 nM (pChEMBL 5.039999961853027)
Descriptors: MW 520.6, ALogP 3.03, HBA 7, HBD 3, PSA 140.26, QED 0.38
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: OFAIGZWCDGNZGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat cortex homogenates
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COc1cc2ncn(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
InChIKey: VPUVFWFLLOJNOU-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro antagonistic activity towards alpha-1A adrenergic receptor in rat vas deferens
Measurement: Kd = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 435.52, ALogP 3.08, HBA 7, HBD 0, PSA 65.82, QED 0.59
Compound (SMILES): N#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: RCACIEKJQOIDQV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from the cloned human D3 dopamine receptor stably expressed in Chinese hamster ovary (CHO) cells was determined.
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 351.84, ALogP 3.42, HBA 4, HBD 1, PSA 69.85, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): NCCCCN=C(N)N
InChIKey: QYPPJABKJHAVHS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 130.19, ALogP -1, HBA 2, HBD 3, PSA 90.42, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(=O)CC3)cc2)cc1
InChIKey: KLFOAKCPAGOTNG-HXUWFJFHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory concentration against Matrix metalloprotease-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.48, ALogP 2.85, HBA 5, HBD 2, PSA 109.77, QED 0.72
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: AZODBPSQRNONKH-NVXWUHKLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 385.55, ALogP 2.92, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCCCCCCCCCCCO)CC(=O)NO)C(C)(C)C
InChIKey: AMOCYMNNMVOHOG-IFMALSPDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.68, ALogP 3.84, HBA 5, HBD 5, PSA 127.76, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: VOHTXZWPKONFAR-ISKFKSNPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: 50% inhibition of human recombinant Matrilysin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.74, ALogP 5.65, HBA 4, HBD 4, PSA 107.53, QED 0.1