lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1-c1cnc2cc(C(=O)NCCC[n+]3ccc(N(C)C)cc3)ccn12.O=C[O-]
InChIKey: VEUJAJNSIGBGGZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Adrenoceptor reporter cell assay (ADRA2A)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 2.78, HBA 6, HBD 1, PSA 79.55, QED 0.37
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
InChIKey: RTFQFPZKDYMMMJ-RLHUTWFYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: SGK3 radioactive filter binding assay using 33P ATP (Dundee kinase screen)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1157.4
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: 2D HUVEC cells proliferation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 525.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): O=c1n(Cc2cncn2-c2cccc(Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIKey: QMCAUGCSTANBKK-SFHVURJKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Radiometric AVPR1B binding assay (Eurofins #287560)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.29, ALogP 4.18, HBA 7, HBD 1, PSA 77.87, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory concentration to prevent cleavage of a substrate by the protease enzyme
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against Alpha-1D adrenergic receptor (recombinant human receptor) using [3H]-prazosin.
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O=[As][As+](=O)[O-]
InChIKey: MOQADKPFYVWPSE-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [125I]SRIF14 from rat sst2 receptor from rat brain cortex membrane
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.84
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[I-]
InChIKey: CVWRJQHABQDGRP-KUMOIWDRSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CC1C(=O)N(CC(=O)NCCN(C)C(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FSMBVUGCZNRZOC-DINWUYGQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse serum DPP4 assessed as cleavage of substrate by measuring AMC release using Gly-Pro-AMC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 223.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 956.92, ALogP 6.81, HBA 9, HBD 2, PSA 148.83, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: KETBVHVZGGXYJN-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: XXGVSVNQDLWGOJ-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): CNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)NC(=O)CO4)C(C)C)ncnc2[nH]1
InChIKey: MJUHPBHSKNEYIQ-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 394.44, ALogP 2.46, HBA 6, HBD 4, PSA 121.03, QED 0.53
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc(=O)n(C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: MGJJHXRFQROKDH-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 477.59, ALogP 3.85, HBA 7, HBD 2, PSA 109.74, QED 0.45
Compound (SMILES): COc1ccc([C@@H](NC(=O)c2[nH]cnc3nccc2-3)C(C)c2nnn[nH]2)cc1
InChIKey: FNXGHSXJKMURIQ-SBNLOKMTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 19858 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.4, ALogP 1.71, HBA 7, HBD 3, PSA 134.36, QED 0.46
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(C(=O)N[C@@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: QEVYAPKJBMOYGR-GCJKJVERSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 496.64, ALogP 2.92, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): Cn1ncc(-c2cc3c(N[C@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N
InChIKey: YUIKWGNWDHJBJA-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2416 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.5, ALogP 3.6, HBA 9, HBD 2, PSA 126.56, QED 0.49
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cn[nH]c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: DUDLAUWJUXWZDU-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 436.54, ALogP 3.88, HBA 6, HBD 3, PSA 116.42, QED 0.44
Compound (SMILES): O=C(Nc1cccc2c(C(=O)N[C@@H]3c4ccccc4C[C@@H]3C(=O)O)c[nH]c12)NC1CC1
InChIKey: LBNHXJVTFIKCIZ-QFBILLFUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1853 nM (pChEMBL 5.730000019073486)
Descriptors: MW 418.45, ALogP 3.18, HBA 3, HBD 5, PSA 123.32, QED 0.44
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(=O)O
InChIKey: JDFXIEGECAJIPV-MRVPVSSYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 20592 nM (pChEMBL 4.690000057220459)
Descriptors: MW 234.26, ALogP 1.48, HBA 4, HBD 3, PSA 90.9, QED 0.74
Compound (SMILES): CNC(=O)c1cc2c(N[C@H](c3ccc4c(c3)NC(=O)CO4)C(C)C)ncnc2[nH]1
InChIKey: MJUHPBHSKNEYIQ-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 394.44, ALogP 2.46, HBA 6, HBD 4, PSA 121.03, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1cnc2cc(C(=O)NCCC[n+]3ccc(N(C)C)cc3)ccn12.O=C[O-]
InChIKey: VEUJAJNSIGBGGZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Adrenoceptor reporter cell assay (ADRA2C)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 2.78, HBA 6, HBD 1, PSA 79.55, QED 0.37
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 3731.65 nM (pChEMBL 5.429999828338623)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): O=c1n(Cc2cncn2-c2cccc(Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIKey: QMCAUGCSTANBKK-SFHVURJKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Radiometric OXTR binding assay (Eurofins #260900)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.29, ALogP 4.18, HBA 7, HBD 1, PSA 77.87, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[I-]
InChIKey: CVWRJQHABQDGRP-KUMOIWDRSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: KETBVHVZGGXYJN-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING REF variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: XXGVSVNQDLWGOJ-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING REF variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc(=O)n(C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: MGJJHXRFQROKDH-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.59, ALogP 3.85, HBA 7, HBD 2, PSA 109.74, QED 0.45
Compound (SMILES): Cn1ncc(-c2cc3c(N[C@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N
InChIKey: YUIKWGNWDHJBJA-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 10833 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.5, ALogP 3.6, HBA 9, HBD 2, PSA 126.56, QED 0.49
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cn[nH]c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: DUDLAUWJUXWZDU-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 436.54, ALogP 3.88, HBA 6, HBD 3, PSA 116.42, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1cnc2cc(C(=O)NCCC[n+]3ccc(N(C)C)cc3)ccn12.O=C[O-]
InChIKey: VEUJAJNSIGBGGZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Adrenoceptor reporter cell assay (ADRA1A)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 2.78, HBA 6, HBD 1, PSA 79.55, QED 0.37
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 4810.53 nM (pChEMBL 5.320000171661377)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): O=c1n(Cc2cncn2-c2cccc(Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIKey: QMCAUGCSTANBKK-SFHVURJKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Assay with bioluminescence detection (AVPR1). (The vasopressin receptor cells react to stimulation of the recombinantly expressed V1a receptors by intracellular release of calcium ions, which can be quantified by the resulting photoprotein luminescence).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.29, ALogP 4.18, HBA 7, HBD 1, PSA 77.87, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[I-]
InChIKey: CVWRJQHABQDGRP-KUMOIWDRSA-M
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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: KETBVHVZGGXYJN-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING AQ variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: XXGVSVNQDLWGOJ-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING AQ variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): Cc1noc(C)c1-c1cnc2cc(C(=O)NCCC[n+]3ccc(N(C)C)cc3)ccn12.O=C[O-]
InChIKey: VEUJAJNSIGBGGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Bayer Inhouse kinase panel (DRD2)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.51, ALogP 2.78, HBA 6, HBD 1, PSA 79.55, QED 0.37
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: GPCRScan assay: inhibition of H3
Measurement: Ki = 72.84 nM (pChEMBL 7.139999866485596)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): O=c1n(Cc2cncn2-c2cccc(Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIKey: QMCAUGCSTANBKK-SFHVURJKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Assay with bioluminescence detection (AVPR). (The vasopressin receptor cells react to stimulation of the recombinantly expressed V1a receptors by intracellular release of calcium ions, which can be quantified by the resulting photoprotein luminescence).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.29, ALogP 4.18, HBA 7, HBD 1, PSA 77.87, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of Wild-type protease
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[I-]
InChIKey: CVWRJQHABQDGRP-KUMOIWDRSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: KETBVHVZGGXYJN-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING Q variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: XXGVSVNQDLWGOJ-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING Q variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): Cc1noc(C)c1-c1cnc2cc(C(=O)NCCC[n+]3ccc(N(C)C)cc3)ccn12.O=C[O-]
InChIKey: VEUJAJNSIGBGGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 212.03 nM (pChEMBL 6.670000076293945)
Descriptors: MW 419.51, ALogP 2.78, HBA 6, HBD 1, PSA 79.55, QED 0.37
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: GPCRScan assay: inhibition of H3
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: GPCRScan assay: inhibition of H3
Measurement: Ki = 73.22 nM (pChEMBL 7.130000114440918)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: KETBVHVZGGXYJN-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: XXGVSVNQDLWGOJ-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): Cc1noc(C)c1-c1cnc2cc(C(=O)NCCC[n+]3ccc(N(C)C)cc3)ccn12.O=C[O-]
InChIKey: VEUJAJNSIGBGGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 419.51, ALogP 2.78, HBA 6, HBD 1, PSA 79.55, QED 0.37
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: GPCRScan assay: inhibition of M1
Measurement: Ki = 1670.44 nM (pChEMBL 5.78000020980835)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: GPCRScan assay: inhibition of H3
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): Cc1noc(C)c1-c1cnc2cc(C(=O)NCCC[n+]3ccc(N(C)C)cc3)ccn12.O=C[O-]
InChIKey: VEUJAJNSIGBGGZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 2755.96 nM (pChEMBL 5.559999942779541)
Descriptors: MW 419.51, ALogP 2.78, HBA 6, HBD 1, PSA 79.55, QED 0.37
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: GPCRScan assay: inhibition of M1
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: GPCRScan assay: inhibition of M1
Measurement: Ki = 2189.38 nM (pChEMBL 5.659999847412109)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of mutant HIV-protease (V-18)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): Cc1noc(C)c1-c1cnc2cc(C(=O)NCCC[n+]3ccc(N(C)C)cc3)ccn12.O=C[O-]
InChIKey: VEUJAJNSIGBGGZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.51, ALogP 2.78, HBA 6, HBD 1, PSA 79.55, QED 0.37
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCRScan assay: inhibition of M2
Measurement: Ki = 676.76 nM (pChEMBL 6.170000076293945)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: GPCRScan assay: inhibition of M1
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  19426 nM (pChEMBL 4.711999893188477)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCRScan assay: inhibition of M2
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCRScan assay: inhibition of M2
Measurement: Ki = 1066.75 nM (pChEMBL 5.96999979019165)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 > 35877 nM (pChEMBL 4.445000171661377)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: GPCRScan assay: inhibition of M3
Measurement: Ki = 2262.9 nM (pChEMBL 5.639999866485596)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: GPCRScan assay: inhibition of M2
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 1889 nM (pChEMBL 5.71999979019165)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18