lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: BYARTTHGWGIRGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 371.23, ALogP 3.97, HBA 6, HBD 2, PSA 100.51, QED 0.72
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1Br
InChIKey: VKQKEROEGYSHIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 419.29, ALogP 5.09, HBA 6, HBD 2, PSA 97.42, QED 0.61
Compound (SMILES): C=Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: OFZPTYFLZZXCJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 355.45, ALogP 5.4, HBA 5, HBD 2, PSA 73.63, QED 0.64
Compound (SMILES): C#Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: QPWFFPQWSFQAFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 353.43, ALogP 4.74, HBA 5, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIKey: XVYFBYVSZOCXRJ-OMQKAAQBSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against Plasmin was determined
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 512.65, ALogP 2.75, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): Cc1cc(Br)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: LIBNIJRKGCRKDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.33, ALogP 5.62, HBA 5, HBD 1, PSA 61.6, QED 0.56
Compound (SMILES): CCCNC1CCc2ccc3[nH]ccc3c2C1
InChIKey: HFQNQSPPIPXJLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 228.34, ALogP 3.02, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): NC1=NCCO1
InChIKey: YAXGBZDYGZBRBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 86.09, ALogP -0.67, HBA 3, HBD 1, PSA 47.61, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ncnc(Nc2ccc(C#N)cc2)n1
InChIKey: LKZLTYJYIKHOJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 342.36, ALogP 3.77, HBA 7, HBD 1, PSA 107.51, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1NCC1=NCCN1
InChIKey: FAINGUBYHMRNKU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1
InChIKey: YYHDOUOUAFMQDK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.79
Compound (SMILES): CCCNC1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: HUISJGMFDCMBAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 256.35, ALogP 2.84, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NBLBCGUCPBXKOV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.3, ALogP 0.23, HBA 6, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C)c3c2C1
InChIKey: BLMNALZUWKHXKM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 expressed in CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 284.45, ALogP 4.46, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-HXUWFJFHSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: FLCKUBUGOFHCRF-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(L241) mutant
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 800.95, ALogP 1.44, HBA 9, HBD 8, PSA 224.29, QED 0.12
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Sc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZZIHEYOZBRPWMB-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 670000 nM (pChEMBL 3.1700000762939453)
Descriptors: MW 184.65, ALogP 2.5, HBA 2, HBD 2, PSA 28.68, QED 0.61
Compound (SMILES): Sc1nc2ccccc2[nH]1
InChIKey: YHMYGUUIMTVXNW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 150.21, ALogP 1.85, HBA 2, HBD 2, PSA 28.68, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Br)cc2)CC1
InChIKey: ZGEMRFRKWCDFJH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Chinese hamster ovary cells transfected with human D4 receptor using [3H]spiperone
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.39, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): NCCNCCN
InChIKey: RPNUMPOLZDHAAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 103.17, ALogP -1.51, HBA 3, HBD 3, PSA 64.07, QED 0.38
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2COCc2ccccc2)C1=O
InChIKey: QIXOXAUNCKVBGL-HTXNQAPBSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M5 using [3H]QNB radioligand
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 331.41, ALogP 2.67, HBA 5, HBD 1, PSA 59, QED 0.64
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 282.3, ALogP 3.19, HBA 3, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c(C=O)cn3C)c2C1
InChIKey: WZFMGRURRVAGFE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 1012 nM (pChEMBL 6)
Descriptors: MW 312.46, ALogP 3.97, HBA 3, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c2C1)CC(=O)N3
InChIKey: BWVZSNTTXZIRLY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 286.42, ALogP 3.16, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2CN(C)C)C1=O
InChIKey: ONWKWAMFSRFAOY-WYMLVPIESA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M5 using [3H]QNB radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 1.02, HBA 5, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity against phospholipase C coupled rat P2Y purinoceptor 12 (P2Y12)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-WUKNDPDISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Compound was tested in a functional ion channel assay of ATP-induced current at recombinant rat P2X3 receptor expressed in Xenopus oocytes.
Measurement: IC50 = 83500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C#N)c3c2C1
InChIKey: YNVHOSVITIKRBS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.42, ALogP 4.16, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3c(c(C=O)cn3C)c2C1
InChIKey: JYSLVWOAWZHHQD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: The compound was tested in vitro for binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]spiperone as radioligand
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 330.45, ALogP 4.11, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CCCc1c[nH]c2c(F)cc3c(c12)CC(N(CCC)CCC)CC3
InChIKey: HCDLXJXEGJTMHB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.49, ALogP 5.24, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-ZZWBGTBQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
InChIKey: DWBQHQGWEQXPKL-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 576.56, ALogP 2.63, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: The compound was tested in vitro for binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]spiperone as radioligand
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCNC1CCc2cc(F)ccc2C1
InChIKey: FPJDYLPAAFVKBL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: The compound was tested in vitro for binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]spiperone as radioligand
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Nc1nc2ccccc2[nH]1
InChIKey: JWYUFVNJZUSCSM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): O=C(NC1CCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-LFABVHOISA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: JKYJSFISYHSNOE-NRFANRHFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): O=C(NC1C2CC(C3CCCC32)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2NC(=O)c1ccc(O)cc1
InChIKey: HCDKPFLBNVCSDB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 589.6, ALogP 4.22, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: HXXAWZFROYWOFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.55, ALogP 5.19, HBA 3, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): CCCN(Cc1ccccc1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: UQIBBMPERXPJEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 4605 nM (pChEMBL 5.340000152587891)
Descriptors: MW 318.46, ALogP 4.94, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CCCN(C)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: LJZGVNXOVBOMKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 270.38, ALogP 3.18, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CCO/C(O)=C1\CN2CCCC(C2)C1=O
InChIKey: QXLHEORBUDQVTH-PKNBQFBNSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M5 using [3H]QNB radioligand
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 211.26, ALogP 1.09, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CN(CCc1cc(Cl)c(Cl)cc1I)CCN1CCCC1
InChIKey: YREMDYBBCZPYRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain, using [3H](-)-sulpiride as radioligand.
Measurement: Ki = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 427.16, ALogP 4.17, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: XLXSAKCOAKORKW-AQJXLSMYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor in the membrane fractions of the rat pituitary
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1182.31
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)C2SC1
InChIKey: RTXOFQZKPXMALH-WSVATBPTSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 395.42, ALogP -0.17, HBA 9, HBD 4, PSA 158.21, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIKey: FXHUVTFENQWEEA-ZFNIRRNSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(L241) mutant protease
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 866.07, ALogP 4.37, HBA 10, HBD 7, PSA 204.42, QED 0.05
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: USGVPHMVQJFJJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.34, ALogP 2.71, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: 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 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-JUZDKLSSSA-M
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): c1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: WXCHSHPXEPXKFN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 10067.3 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: NEFLBYBCIDVAIQ-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(L241) mutant protease
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 823.99, ALogP 2.21, HBA 8, HBD 8, PSA 219.85, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: QARZZZNSPSIMMW-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(L241) mutant protease
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 784.96, ALogP 1.73, HBA 8, HBD 7, PSA 204.06, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1
InChIKey: MFTQITSPGQORDA-NEPJUHHUSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 425.49, ALogP -0.8, HBA 5, HBD 4, PSA 174.66, QED 0.19
Compound (SMILES): N=C1SCCN1Cc1ccc(Cl)nc1
InChIKey: WJLMZDWUGGHQEH-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to freshwater snail Lymnaea stagnalis AChBP assessed as [3H]EPI binding by radioligand binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 227.72, ALogP 2.22, HBA 3, HBD 1, PSA 39.98, QED 0.79
Compound (SMILES): N=C1NCCN1Cc1ccc(Cl)nc1
InChIKey: UEQZFAGVRGWPDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Mus musculus
UniProt: O70174
Assay: Inhibition of [3H]nicotine binding to alpha4 nicotinic acetylcholine receptor in Mus musculus (mouse) M10 cells co-expressing beta2 nicotinic acetylcholine receptor subunits
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 210.67, ALogP 1.07, HBA 2, HBD 2, PSA 52.01, QED 0.72
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: WUEDXQPULXUQHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.49, ALogP 4.98, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): C[n+]1ccc(-c2ccccc2)cc1
InChIKey: FMGYKKMPNATWHP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 170.24, ALogP 2.18, HBA 0, HBD 0, PSA 3.88, QED 0.58
Compound (SMILES): O=C(NC1C2CCC(C2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(NC1CNC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-FZCLLLDFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR by liquid scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C#N
InChIKey: INNRTYATIQKSRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 365.4, ALogP 4.2, HBA 7, HBD 2, PSA 121.21, QED 0.71
Compound (SMILES): CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
InChIKey: RSWGJHLUYNHPMX-ONCXSQPRSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): c1ccc(CCCNCC2CCc3ccc4[nH]ccc4c3C2)cc1
InChIKey: ZBSUSNSHVMDYGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 318.46, ALogP 4.5, HBA 1, HBD 2, PSA 27.82, QED 0.64
Compound (SMILES): CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: WYHZNSRQYYJYTK-KBPBESRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NATZFOMSDOBVCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 366.53, ALogP 4.85, HBA 3, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Potency at human CB1 receptor in a [35S]GTP-gamma-S functional assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIKey: BOPGBYFJKNADGK-VWNXMTODSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 498.62, ALogP 2.36, HBA 5, HBD 2, PSA 110.26, QED 0.4
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: GVFSLSBQCUQRBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 360.5, ALogP 4.79, HBA 2, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCCN(Cc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: UERVOFQYSXXVIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 346.47, ALogP 4.75, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): CCCN(CC1CC1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: LEMZVNAIJCRNJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 310.44, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCCc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: YXESVSAQXNVTIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.53, ALogP 5.18, HBA 2, HBD 1, PSA 36.1, QED 0.55
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NLXASJVETPACMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1)C(C)C
InChIKey: LICYULLQPIZDET-MSOLQXFVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity of compound against Urokinase-type plasminogen activator was determined
Measurement: IC50 = 6999 nM (pChEMBL 5.159999847412109)
Descriptors: MW 466.58, ALogP 1.84, HBA 6, HBD 2, PSA 119.49, QED 0.57
Compound (SMILES): CS(=O)(=O)c1c(F)cccc1NCC1=NCCN1
InChIKey: FFVMPJRYEFKURT-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: NIILDWZATWLEEZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.35, ALogP 0.81, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: NEAKCLFZBLSGMR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.32, ALogP 1.52, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: MXLGWPUNPPHJQC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for in vitro functional inhibitory potency for prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 665.73, ALogP 4.46, HBA 13, HBD 2, PSA 176.22, QED 0.19
Compound (SMILES): CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: GZBURIYLLVULIF-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CSc1ccc(C)cc1NCC1=NCCN1
InChIKey: ZVVQFUFKMNLNCB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 235.36, ALogP 2.13, HBA 4, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
InChIKey: OJCKRNPLOZHAOU-UGKRXNSESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00546
Assay: Inhibition of cyclin-dependent kinase activity of Cdc28p/CDK2p in Saccharomyces cerevisiae
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 489.65, ALogP 4.64, HBA 6, HBD 3, PSA 127.85, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1
InChIKey: RNPCNKHTEISXAL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1N
InChIKey: BNBHRFGMJAMOPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.39, ALogP 3.95, HBA 7, HBD 2, PSA 120.64, QED 0.73
Compound (SMILES): O=S1(=O)CCCc2cccc(NCC3=NCCN3)c21
InChIKey: WAXAHQBOIDNYSY-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.37, ALogP 0.82, HBA 5, HBD 2, PSA 70.56, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1NCC1=NCCN1
InChIKey: VFLQPKLTPYIDEK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CSc1ccc(Cl)cc1NCC1=NCCN1
InChIKey: ZHDIISZEXUGDAJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 255.77, ALogP 2.48, HBA 4, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): Nc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-RBBKRZOGSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: AVRQNXKPTRWLBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.39, ALogP 4.32, HBA 6, HBD 2, PSA 97.42, QED 0.73
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: GMWZSACWHHMURD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.6, ALogP 4.69, HBA 3, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-]
InChIKey: KTXLAHKXAQGXAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.37, ALogP 4.28, HBA 8, HBD 1, PSA 137.76, QED 0.51
Compound (SMILES): CSc1ccc(F)cc1NCC1=NCCN1
InChIKey: BCCMUPQZPVRDCD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CC(=O)Nc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: KCCUCWCDLCVQBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 398.43, ALogP 4.33, HBA 7, HBD 2, PSA 123.72, QED 0.66
Compound (SMILES): CCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: INAFJGHXLCGHAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.96, ALogP 5.86, HBA 2, HBD 1, PSA 28.26, QED 0.48
Compound (SMILES): CCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: AAYJEWYLPYARLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor beta expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.54, ALogP 5.38, HBA 2, HBD 1, PSA 28.26, QED 0.57