lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 nucleotide binding domain in human BT474 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-KWMFLVSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1
InChIKey: IIGRUZXPSNFKHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 500, ALogP 4.27, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): Cc1ccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADETWEPXXIGKFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OZAJLQLEAWUZSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 10863 nM (pChEMBL 4.960000038146973)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal His-tagged human ARTD5 (1030 to 1317 residues) expressed in Escherichia coli Rosetta2 (DE3) using TCEP as substrate after 18 hrs in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Binding constant for AMPK-alpha1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human EphB3 by IMAP assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated client protein HER2 degradation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-KWMFLVSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in U2OS cells assessed as beta-arrestin2 recruitment after 90 mins by DiscoveRx PathHunter assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma expressed in CHO cells co-expressing GAL4-NHR-LBD assessed as transcriptional repression preincubated for 6 hrs followed by luciferin addition by luminescence method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-CQSZACIVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1
InChIKey: IIGRUZXPSNFKHF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 500, ALogP 4.27, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): Cc1ccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADETWEPXXIGKFW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OZAJLQLEAWUZSC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  17045 nM (pChEMBL 4.76800012588501)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of N-terminal His-tagged human ARTD4 (250 to 565 residues) expressed in Escherichia coli Rosetta2 (DE3) using TCEP as substrate after 2.5 hrs in presence of NAD+
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Binding constant for QSK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90 under reducing conditions in presence of TECP
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CHO cells co-expressing GAL4-NHR-LBD assessed as transcriptional activation preincubated for 6 hrs followed by luciferin addition by luminescence method
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-CQSZACIVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1
InChIKey: IIGRUZXPSNFKHF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 500, ALogP 4.27, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): Cc1ccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADETWEPXXIGKFW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OZAJLQLEAWUZSC-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD3 (1 to 533 residues) expressed in Escherichia coli Rosetta2 (DE3) using DNA as substrate after 3 hrs in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Binding constant for STK16 kinase domain
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90 under non-reducing conditions in absence of TECP
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inverse agonist activity at human PPARdelta expressed in CHO cells co-expressing GAL4-NHR-LBD assessed as transcriptional repression preincubated for 6 hrs followed by luciferin addition by luminescence method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD2 (1 to 583 residues) expressed in Escherichia coli Rosetta2 (DE3) using activated DNA as substrate after 1.5 hrs in presence of NAD+
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Binding constant for PCTK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-mediated client protein HER2 degradation in human MCF7 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EPHA2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal His-tagged human ARTD1 (1 to 1014 residues) expressed in Escherichia coli Rosetta2 (DE3) using activated DNA as substrate after 1.5 hrs in presence of NAD+
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding constant for DDR2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90 by fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Binding constant for ACVRL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ITK
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
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 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding constant for BTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-GZAUEHORSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
InChIKey: VQHSOMBJVWLPSR-JVCRWLNRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.31, ALogP -5.76, HBA 11, HBD 9, PSA 200.53, QED 0.2
Compound (SMILES): Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIKey: VTZLPXIVTAFLQG-QUMQEAAQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.37, ALogP 3.58, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28