lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(OC)cc1OC)O2
InChIKey: GXNMJPVIBJZOLD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 504.54, ALogP 5.63, HBA 7, HBD 1, PSA 92.68, QED 0.37
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(CCCCO)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: QHMWKDMFWGUKEK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.47, ALogP 4.34, HBA 6, HBD 2, PSA 94.45, QED 0.61
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)CO)cc32)cc1
InChIKey: RWKYOAIDAXDHKV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476.48, ALogP 4.2, HBA 7, HBD 2, PSA 103.68, QED 0.52
Compound (SMILES): C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(C)=O)cc1
InChIKey: HIXJSMKXJILFDT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for 50% inhibition of WI-L2 Dihydrofolate reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.18, HBA 5, HBD 1, PSA 66.32, QED 0.57
Compound (SMILES): O=C1Oc2ccccc2C(O)C1Sc1c(O)oc2ccccc2c1=O
InChIKey: FARGPRAWHNFEMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.36, ALogP 2.61, HBA 7, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
InChIKey: ABCGFHPGHXSVKI-LWQDQPMZSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells treated after telomerase elongation by telomeric repeat amplification protocol assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 678.84, ALogP 6.62, HBA 2, HBD 2, PSA 72.88, QED 0.21
Compound (SMILES): CCCN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
InChIKey: UCVFZVSEYSSSHP-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.82, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Oc1cc2c(cc1Cl)CCN[C@H]2c1ccccc1
InChIKey: VXQGSKLYCJFAKI-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding potency of compound for Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
InChIKey: AVXGCGYACIYZAR-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1cc(OC)ccc1OC)O2
InChIKey: XNHPQQILQDYZFU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.54, ALogP 5.63, HBA 7, HBD 1, PSA 92.68, QED 0.37
Compound (SMILES): COCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: ILXGDKSIYZRHDA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 426.47, ALogP 4.6, HBA 6, HBD 1, PSA 83.45, QED 0.62
Compound (SMILES): CC(C)CCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: WLUIGKNLTNDKIT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 424.49, ALogP 5.61, HBA 5, HBD 1, PSA 74.22, QED 0.62
Compound (SMILES): Oc1[nH]c(Nc2ccc3ccccc3c2)nc2ncnc1-2
InChIKey: YUGNFZWBAPYCBO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.29, ALogP 2.91, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: MQTBOXWGQFIMSZ-IGVFDEQQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 592.59, ALogP -6.38, HBA 10, HBD 11, PSA 325.29, QED 0.05
Compound (SMILES): CSCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: KXLMLPVYDRIZFO-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 620.71, ALogP -3.85, HBA 10, HBD 9, PSA 284.5, QED 0.06
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCCCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: ZARYTOVAPPLHMX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.52, ALogP 6.14, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: GOMOLLUWOMVWFU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 410.47, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.66
Compound (SMILES): Clc1[nH]c(Nc2ccccc2)nc2ncnc1-2
InChIKey: XIJHMCHYHSKERV-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.67, ALogP 2.7, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]1Cc1ccccc1
InChIKey: JHDHNKDQVCVUJN-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding potency of compound for Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 287.79, ALogP 3.82, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1Cc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: QMEAXKMTOSHGKG-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding potency of compound for Dopamine receptor D2 by displacement of [3H]spiperone
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DLFXZRBUGSNYQH-PUHABZHSSA-O
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against delta-opioid receptor by using [3H]DADLE as radioligand in rat brain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 654.84, ALogP -0.63, HBA 7, HBD 8, PSA 241.04, QED 0.04
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: MNDFDHZJDKQKOP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 474.47, ALogP 4.95, HBA 7, HBD 1, PSA 92.68, QED 0.56
Compound (SMILES): CCCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: NXTFWIYFQRCCLO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.49, ALogP 5.75, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CC(=O)OC1CC2CCCC1N2C
InChIKey: SEGNDTHRZAYKPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membranes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 183.25, ALogP 1.17, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)Oc1ccc2c(c1)C=C(C(=O)O)[C@H](c1ccc3c(c1)OCO3)O2
InChIKey: GRIGMBRNAIDEAD-IBGZPJMESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 3.8, HBA 5, HBD 1, PSA 74.22, QED 0.9
Compound (SMILES): CCCCCCc1cc2c(cc1O)OC(=O)C(C(c1ccccc1)c1c(O)oc3cc(O)c(CCCCCC)cc3c1=O)C2O
InChIKey: FJVQTSLWKQYTDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 614.74, ALogP 7.56, HBA 8, HBD 4, PSA 137.43, QED 0.07
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: SCMSYZJDIQPSDI-SRVKXCTJSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 314.38, ALogP 0.53, HBA 4, HBD 3, PSA 108.03, QED 0.54
Compound (SMILES): CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
InChIKey: SRVFFFJZQVENJC-IHRRRGAJSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 342.44, ALogP 1.01, HBA 5, HBD 2, PSA 97.03, QED 0.46
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc(C(C)C)cc3)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: GZWJPXCACPATMS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 458.55, ALogP 6.63, HBA 4, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): O=C(O)C1=Cc2ccccc2OC1c1ccc2c(c1)OCO2
InChIKey: JNSMHQQTSSZGNR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 3.02, HBA 4, HBD 1, PSA 64.99, QED 0.92
Compound (SMILES): CC(C)[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZWFZEAWYCOFELN-NEULZYRMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 588.64, ALogP -3.94, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1ccc2ccnc(N)c2c1
InChIKey: LWKKDTXFIYFHNG-OEAKJJBVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for inhibition of Coagulation factor II
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 555.43, ALogP 5.23, HBA 5, HBD 3, PSA 128.17, QED 0.29
Compound (SMILES): CC(C)/C=C/C1=C(O)C(=O)c2ccccc2C1=O
InChIKey: FHECNCZIYPTBRB-BQYQJAHWSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 242.27, ALogP 3.09, HBA 3, HBD 1, PSA 54.37, QED 0.87
Compound (SMILES): CC(NP(=O)(O)CCc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: VUEMZVPEAVUVHY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 354.34, ALogP 1.47, HBA 3, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c(O)c(O)c1
InChIKey: FBSFWRHWHYMIOG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 184.15, ALogP 0.59, HBA 5, HBD 3, PSA 86.99, QED 0.44
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: PPWTZQUEISGLGF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 396.55, ALogP 2.8, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1ccc2ccnc(N)c2c1
InChIKey: PZQXOASUPDYJBC-OEAKJJBVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for inhibition of Coagulation factor II
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 510.98, ALogP 5.12, HBA 5, HBD 3, PSA 128.17, QED 0.32
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BZXMLCVDKDXRQY-AFARHQOCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibition of GLP1 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 563.62, ALogP 6.43, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OCC)cc21
InChIKey: OEQAMLQTNPNUOX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.44, ALogP 4.56, HBA 6, HBD 1, PSA 83.45, QED 0.64
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIKey: ZOABVQXODSFSPN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 483.63, ALogP 4.1, HBA 6, HBD 0, PSA 90.71, QED 0.33
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: KJWJYNTUXOGLFR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.61, ALogP 3.57, HBA 5, HBD 0, PSA 66.92, QED 0.38
Compound (SMILES): C[N+](C)(C)CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: LGHZBNCTMSQRLE-BPXGVECKSA-O
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against delta-opioid receptor by using [3H]DADLE as radioligand in rat brain
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 654.84, ALogP -0.63, HBA 7, HBD 8, PSA 241.04, QED 0.04
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: RHEMXJFXAARMOY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 431.58, ALogP 3.29, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC(Cl)(Cl)Cl
InChIKey: LCOSDRBYBRUWRV-AVGNSLFASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The calpain inhibitory activity(I 50) was measured as ability to enter the platelet to inhibit calpain after cell lysis(assay 2)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.77, ALogP 2.36, HBA 5, HBD 2, PSA 97.03, QED 0.31
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1ccc2ccnc(N)c2c1
InChIKey: FLCBADIIGVYFAJ-OEAKJJBVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for inhibition of Coagulation factor II
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.52, ALogP 4.61, HBA 5, HBD 3, PSA 128.17, QED 0.35
Compound (SMILES): CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: KTUDWPVXFIWEPN-XBBFSJMHSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 499.74, ALogP 4.54, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: XQFQUDHLBQXSGW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 426.47, ALogP 4.95, HBA 6, HBD 1, PSA 83.45, QED 0.6
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3c(OC)cccc32)cc1
InChIKey: YDNXCWFWRZNZBF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.43, ALogP 4.45, HBA 6, HBD 1, PSA 83.45, QED 0.64
Compound (SMILES): CCCOc1ccc2c(c1)OC(c1ccc3c(c1)OCO3)C(C(=O)O)=C2c1ccc(OC)cc1
InChIKey: QUWOEEIDQUFCII-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.52
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(C(C)C)cc32)cc1
InChIKey: ILKOXQHPEWLJQB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.48, ALogP 5.57, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: HPOHWZYSJMJZSA-VXKWHMMOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.62, ALogP 3.85, HBA 4, HBD 4, PSA 95.5, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: QGNISVMTFSLPEO-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 651.7, ALogP -4.04, HBA 10, HBD 11, PSA 308.02, QED 0.07
Compound (SMILES): CCCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: FQYGJVMROUFQER-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.49, ALogP 5.34, HBA 6, HBD 1, PSA 83.45, QED 0.53
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OCCC)cc21
InChIKey: ZLCHITSMZOPRHP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 426.47, ALogP 4.95, HBA 6, HBD 1, PSA 83.45, QED 0.57
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1.[I-]
InChIKey: AYXBAIULRDEVAS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.69, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
InChIKey: BMHZAHGTGIZZCT-LJQANCHMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory Activity against Human recombinant Aldose Reductase (wild type)
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 449.21, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): O=C(CSc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: YOWWEXFTZMWERT-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.34, ALogP 0.73, HBA 6, HBD 3, PSA 117.34, QED 0.47
Compound (SMILES): O=C(CO)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: WXWGIISVGFNZSI-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 264.18, ALogP -2.07, HBA 6, HBD 4, PSA 137.57, QED 0.43
Compound (SMILES): Cc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccccc32)cc1
InChIKey: PGMMUBBMIBNENY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 386.4, ALogP 4.74, HBA 4, HBD 1, PSA 64.99, QED 0.7
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-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 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): COC(=O)C1=CCC2CCC1N2C
InChIKey: MPSNEAHFGOEKBI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in rat cerebral cortical membranes at 100 uM concentration
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 181.24, ALogP 0.95, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: SYHFABLPDKKGNQ-RFXJPFPRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 802.9, ALogP -0.85, HBA 11, HBD 11, PSA 323.8, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)O
InChIKey: IIYOAVWUFJFCOP-SHQUAMPASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 652.86, ALogP 3.81, HBA 6, HBD 6, PSA 153.7, QED 0.15
Compound (SMILES): CC(Oc1ccccc1)C(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: BBHUTOXJVLSIDF-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.3, ALogP 0.41, HBA 6, HBD 3, PSA 126.57, QED 0.59
Compound (SMILES): N#Cc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: JLHYDFVXCXCPKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 290.37, ALogP 3.17, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1
InChIKey: GLOULEOFVQQCTE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory concentration against Inosine-5'-monophosphate dehydrogenase 2 was determined
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.53, ALogP 4.04, HBA 9, HBD 1, PSA 106.1, QED 0.39
Compound (SMILES): CCCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: GMWGPFSQYORQOK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.52
Compound (SMILES): C=CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: DSQSZBYLXUBISF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.48, ALogP 5.11, HBA 6, HBD 1, PSA 83.45, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-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 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): Oc1[nH]c(Nc2ccc(C(F)(F)F)cc2)nc2ncnc1-2
InChIKey: UJPVPHCXBQQZCE-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.22, ALogP 2.77, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccccc3)C[C@H]1CO2
InChIKey: JLHYDFVXCXCPKN-FUHWJXTLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 290.37, ALogP 3.17, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): Oc1[nH]c(NCc2ccccc2)nc2ncnc1-2
InChIKey: XWNJMSJGJFSGRY-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 241.25, ALogP 1.62, HBA 5, HBD 3, PSA 86.72, QED 0.65
Compound (SMILES): Brc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: UEDNWQXXCKIYMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.25, ALogP 4.06, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Fc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: GSWFHQKRRUUVKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 283.35, ALogP 3.43, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): O=C(O)C1=C(c2ccc(Cl)cc2)c2ccccc2OC1c1ccc2c(c1)OCO2
InChIKey: OFDRFALECLRCCQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 406.82, ALogP 5.09, HBA 4, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): CC(C)c1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccccc32)cc1
InChIKey: VQPKQBMUTVZRRZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.46, ALogP 5.56, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: JVFCWJBRHCCRTF-ULYIESCMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 797.93, ALogP 1.98, HBA 9, HBD 9, PSA 257.4, QED 0.08
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: CJVPMARHOWZLLI-YRUYCOJQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 668.81, ALogP 2.63, HBA 7, HBD 7, PSA 191, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1)O/N=C1\OC(CO)C(O)C(O)C1O
InChIKey: GPIOBIZYEXDBSE-QINSGFPZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: The compound was tested for its inhibitory activity against beta-glucosidase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.28, ALogP -0.98, HBA 8, HBD 5, PSA 140.84, QED 0.36
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: BATSJXIVNKJCKQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): CCCOc1cccc2c1C(c1ccc(OC)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: ZDHMBKZMQKNKQL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.52
Compound (SMILES): CC(C)OC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: NJNBUIGBFVDSFA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 412.44, ALogP 4.56, HBA 6, HBD 1, PSA 83.45, QED 0.74
Compound (SMILES): CCCCCCCCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: UOQOZCKIIJSCRB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 510.63, ALogP 7.29, HBA 6, HBD 1, PSA 83.45, QED 0.27
Compound (SMILES): CCC(=O)NCCc1c(OC)ccc2ccc(OC)cc12
InChIKey: SUFMDDIORSWOHT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in CHO cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 287.36, ALogP 2.93, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: QFFHVIGQVJVQSD-BTNSXGMBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 820.94, ALogP -1.14, HBA 12, HBD 11, PSA 323.8, QED 0.05
Compound (SMILES): O=C(CCc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: CSPVQORIGIAYHU-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 338.3, ALogP 0.57, HBA 5, HBD 3, PSA 117.34, QED 0.61
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccccc21
InChIKey: BTOPOJCWQODETP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 368.39, ALogP 4.16, HBA 5, HBD 1, PSA 74.22, QED 0.77
Compound (SMILES): CCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccccc21
InChIKey: WESUKUIFGNEJJQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 3.77, HBA 5, HBD 1, PSA 74.22, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: ZWRYFOGXQYPGGX-VOTSOKGWSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.29, ALogP 0.65, HBA 5, HBD 3, PSA 117.34, QED 0.5
Compound (SMILES): COc1ccc(C2=C(C(=O)O)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: BATSJXIVNKJCKQ-AREMUKBSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): O=C(NC(Cn1cncn1)CP(=O)(O)O)C1CC1
InChIKey: KMVIBADRNXEIQC-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.22, ALogP -0.65, HBA 5, HBD 3, PSA 117.34, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: SYHFABLPDKKGNQ-OOPVGHQCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 802.9, ALogP -0.85, HBA 11, HBD 11, PSA 323.8, QED 0.05
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cnco1
InChIKey: JKVQXQHNRLDGAM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.35, ALogP 4.75, HBA 6, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): O=C(COc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: LWPVRQFHZOSLCV-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.28, ALogP 0.02, HBA 6, HBD 3, PSA 126.57, QED 0.58
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12
InChIKey: KJPABNWHOUDAIW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was evaluated In vitro for inhibition of aldose reductase activity by 50% in dog RBC
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 431.22, ALogP 2.06, HBA 4, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): COc1ccc2c(c1)C1CN(Cc3ccccc3)CC1CO2
InChIKey: YEFAFNGWRUUUQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [125I]iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.38, ALogP 3.3, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CCCCC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: GOMOLLUWOMVWFU-HSZRJFAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.47, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.66
Compound (SMILES): CCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccccc21
InChIKey: UULVGKXPWGEYSS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 340.33, ALogP 3.38, HBA 5, HBD 1, PSA 74.22, QED 0.92
Compound (SMILES): CCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: JUKZVYAZPQISFD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.41, ALogP 4.17, HBA 6, HBD 1, PSA 83.45, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MURCDOXDAHPNRQ-ZJKZPDEISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 672.87, ALogP 4.48, HBA 6, HBD 5, PSA 159.85, QED 0.14
Compound (SMILES): COC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: FWZUEGTXKCZRSX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.38, ALogP 3.78, HBA 6, HBD 1, PSA 83.45, QED 0.84
Compound (SMILES): CC(C)Oc1ccc2c(c1)C=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: GRIGMBRNAIDEAD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 354.36, ALogP 3.8, HBA 5, HBD 1, PSA 74.22, QED 0.9
Compound (SMILES): COc1cccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccccc32)c1
InChIKey: IUEWUCCUXFCCCP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.4, ALogP 4.44, HBA 5, HBD 1, PSA 74.22, QED 0.7
Compound (SMILES): COc1ccccc1C1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccccc21
InChIKey: KKVYLLUXDOXQJX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 402.4, ALogP 4.44, HBA 5, HBD 1, PSA 74.22, QED 0.7
Compound (SMILES): O=C(O)C1=C(c2ccccc2)c2ccccc2OC1c1ccc2c(c1)OCO2
InChIKey: UCOQIZHGNIKEJW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.38, ALogP 4.44, HBA 4, HBD 1, PSA 64.99, QED 0.74
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)O
InChIKey: ZZXPMGNPISOZPV-IFWKXTFSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domain)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 897.06, ALogP 2.12, HBA 10, HBD 10, PSA 286.5, QED 0.06