lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.34, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1392.8
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 9.93 nM (pChEMBL 8)
Descriptors: MW 1392.8
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.34, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1392.8
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 9.93 nM (pChEMBL 8)
Descriptors: MW 1392.8
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.34, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1392.8
Compound (SMILES): C1=Cc2cccc(OCC3CNCCO3)c2C1
InChIKey: MADRVGBADLFHMO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 231.29, ALogP 1.62, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: LDXSPUSKBDTEKA-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 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 395.38, ALogP 3.33, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): COc1ccccc1OC1(C)OC(=O)c2ccccc2O1
InChIKey: PSVDIHULUCLEJE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.28, ALogP 3, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: SMNOERSLNYGGOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 1.18, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): CCC1C2CC3C4N(C)c5ccccc5C45CC(C2[C@H]5O)N3C1O
InChIKey: CJDRUOGAGYHKKD-FUIWMBJSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 1.55, HBA 4, HBD 2, PSA 46.94, QED 0.82
Compound (SMILES): Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
InChIKey: DYDCPNMLZGFQTM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.77, ALogP 1.92, HBA 7, HBD 3, PSA 121.68, QED 0.57
Compound (SMILES): CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1
InChIKey: MDSQOJYHHZBZKA-GBXCKJPGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 = 23000.1 nM (pChEMBL 4.639999866485596)
Descriptors: MW 574.99, ALogP 4.99, HBA 9, HBD 2, PSA 131.17, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1G (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NX5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIKey: VZZJRYRQSPEMTK-CALCHBBNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.51, ALogP 5.82, HBA 5, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
InChIKey: ZKIAIYBUSXZPLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: PDSP Secondary Binding target: HTR3A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1528.1 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.58, ALogP 4.72, HBA 5, HBD 1, PSA 48.57, QED 0.43
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 17 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 0.617 nM (pChEMBL 9.210000038146973)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O
InChIKey: VDOSWXIDETXFET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 27899.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.31, ALogP 2.75, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1
InChIKey: BHXLLRXDAYEMPP-SBGRAJFYSA-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 522.57, ALogP -3.16, HBA 13, HBD 4, PSA 205.1, QED 0.11
Compound (SMILES): CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC
InChIKey: ZLVMAMIPILWYHQ-INIZCTEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.54, ALogP 2.67, HBA 9, HBD 2, PSA 129.26, QED 0.35
Compound (SMILES): CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1
InChIKey: QLTVVOATEHFXLT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.33, ALogP 0.76, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: SAMRUMKYXPVKPA-VFKOLLTISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.8, ALogP 5.62, HBA 8, HBD 4, PSA 133.91, QED 0.13
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIKey: YUWPMEXLKGOSBF-GACAOOTBSA-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 386.49, ALogP 3.3, HBA 5, HBD 1, PSA 80.67, QED 0.59
Compound (SMILES): COS(=O)(=O)[O-].COc1cc(N)cn[n+]1-c1ccccc1
InChIKey: ZEASXVYVFFXULL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 202.24, ALogP 0.95, HBA 3, HBD 1, PSA 52.02, QED 0.74
Compound (SMILES): CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIKey: WZGBZLHGOVJDET-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.88, ALogP 4.51, HBA 6, HBD 0, PSA 81.27, QED 0.31
Compound (SMILES): COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
InChIKey: DIIBXMIIOQXTHW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 527.53, ALogP 3.85, HBA 11, HBD 0, PSA 120.87, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2
InChIKey: YBCPYHQFUMNOJG-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 345.87, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CNC1Cc2ccccc2N(C)c2ccccc21
InChIKey: YXVZOBVWVRFPTE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.33, ALogP 3.27, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: XCWPUUGSGHNIDZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 3.86, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): C#CCOc1ccc(N)cc1C(=O)NCCCC
InChIKey: DXHYQIJBUNRPJT-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 246.31, ALogP 1.81, HBA 3, HBD 2, PSA 64.35, QED 0.46
Compound (SMILES): C1=Cc2cccc(OCC3CNCCO3)c2C1
InChIKey: MADRVGBADLFHMO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.29, ALogP 1.62, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: LDXSPUSKBDTEKA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.38, ALogP 3.33, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): COc1ccccc1OC1(C)OC(=O)c2ccccc2O1
InChIKey: PSVDIHULUCLEJE-UHFFFAOYSA-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 286.28, ALogP 3, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: SMNOERSLNYGGOU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 1.18, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): CCC1C2CC3C4N(C)c5ccccc5C45CC(C2[C@H]5O)N3C1O
InChIKey: CJDRUOGAGYHKKD-FUIWMBJSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 1.55, HBA 4, HBD 2, PSA 46.94, QED 0.82
Compound (SMILES): Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
InChIKey: DYDCPNMLZGFQTM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.77, ALogP 1.92, HBA 7, HBD 3, PSA 121.68, QED 0.57
Compound (SMILES): CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1
InChIKey: MDSQOJYHHZBZKA-GBXCKJPGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 574.99, ALogP 4.99, HBA 9, HBD 2, PSA 131.17, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIKey: VZZJRYRQSPEMTK-CALCHBBNSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.51, ALogP 5.82, HBA 5, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
InChIKey: ZKIAIYBUSXZPLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 177.79 nM (pChEMBL 6.75)
Descriptors: MW 433.58, ALogP 4.72, HBA 5, HBD 1, PSA 48.57, QED 0.43
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 17 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O
InChIKey: VDOSWXIDETXFET-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.31, ALogP 2.75, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1
InChIKey: BHXLLRXDAYEMPP-SBGRAJFYSA-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 522.57, ALogP -3.16, HBA 13, HBD 4, PSA 205.1, QED 0.11
Compound (SMILES): CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC
InChIKey: ZLVMAMIPILWYHQ-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.54, ALogP 2.67, HBA 9, HBD 2, PSA 129.26, QED 0.35
Compound (SMILES): CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1
InChIKey: QLTVVOATEHFXLT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.33, ALogP 0.76, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: SAMRUMKYXPVKPA-VFKOLLTISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.8, ALogP 5.62, HBA 8, HBD 4, PSA 133.91, QED 0.13
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIKey: YUWPMEXLKGOSBF-GACAOOTBSA-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 386.49, ALogP 3.3, HBA 5, HBD 1, PSA 80.67, QED 0.59
Compound (SMILES): COS(=O)(=O)[O-].COc1cc(N)cn[n+]1-c1ccccc1
InChIKey: ZEASXVYVFFXULL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 202.24, ALogP 0.95, HBA 3, HBD 1, PSA 52.02, QED 0.74
Compound (SMILES): CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIKey: WZGBZLHGOVJDET-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.88, ALogP 4.51, HBA 6, HBD 0, PSA 81.27, QED 0.31
Compound (SMILES): COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
InChIKey: DIIBXMIIOQXTHW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 527.53, ALogP 3.85, HBA 11, HBD 0, PSA 120.87, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2
InChIKey: YBCPYHQFUMNOJG-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 345.87, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CNC1Cc2ccccc2N(C)c2ccccc21
InChIKey: YXVZOBVWVRFPTE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.33, ALogP 3.27, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: XCWPUUGSGHNIDZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 3.86, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): C#CCOc1ccc(N)cc1C(=O)NCCCC
InChIKey: DXHYQIJBUNRPJT-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 246.31, ALogP 1.81, HBA 3, HBD 2, PSA 64.35, QED 0.46
Compound (SMILES): C1=Cc2cccc(OCC3CNCCO3)c2C1
InChIKey: MADRVGBADLFHMO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.29, ALogP 1.62, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: LDXSPUSKBDTEKA-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 395.38, ALogP 3.33, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): COc1ccccc1OC1(C)OC(=O)c2ccccc2O1
InChIKey: PSVDIHULUCLEJE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.28, ALogP 3, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: SMNOERSLNYGGOU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 1.18, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): CCC1C2CC3C4N(C)c5ccccc5C45CC(C2[C@H]5O)N3C1O
InChIKey: CJDRUOGAGYHKKD-FUIWMBJSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 1.55, HBA 4, HBD 2, PSA 46.94, QED 0.82
Compound (SMILES): Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
InChIKey: DYDCPNMLZGFQTM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human CHRM1 in an in vitro assay measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.77, ALogP 1.92, HBA 7, HBD 3, PSA 121.68, QED 0.57
Compound (SMILES): CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1
InChIKey: MDSQOJYHHZBZKA-GBXCKJPGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 574.99, ALogP 4.99, HBA 9, HBD 2, PSA 131.17, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIKey: VZZJRYRQSPEMTK-CALCHBBNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.51, ALogP 5.82, HBA 5, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
InChIKey: ZKIAIYBUSXZPLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 308.35 nM (pChEMBL 6.510000228881836)
Descriptors: MW 433.58, ALogP 4.72, HBA 5, HBD 1, PSA 48.57, QED 0.43
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant full length human HDAC4 expressed in baculovirus infected Sf9 cells using FAM-RHKK-TFAc as substrate incubated for 1.5 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O
InChIKey: VDOSWXIDETXFET-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.31, ALogP 2.75, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1
InChIKey: BHXLLRXDAYEMPP-SBGRAJFYSA-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 522.57, ALogP -3.16, HBA 13, HBD 4, PSA 205.1, QED 0.11
Compound (SMILES): CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC
InChIKey: ZLVMAMIPILWYHQ-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.54, ALogP 2.67, HBA 9, HBD 2, PSA 129.26, QED 0.35
Compound (SMILES): CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1
InChIKey: QLTVVOATEHFXLT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.33, ALogP 0.76, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: SAMRUMKYXPVKPA-VFKOLLTISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.8, ALogP 5.62, HBA 8, HBD 4, PSA 133.91, QED 0.13
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C
InChIKey: YUWPMEXLKGOSBF-GACAOOTBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.49, ALogP 3.3, HBA 5, HBD 1, PSA 80.67, QED 0.59
Compound (SMILES): COS(=O)(=O)[O-].COc1cc(N)cn[n+]1-c1ccccc1
InChIKey: ZEASXVYVFFXULL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 202.24, ALogP 0.95, HBA 3, HBD 1, PSA 52.02, QED 0.74
Compound (SMILES): CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIKey: WZGBZLHGOVJDET-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.88, ALogP 4.51, HBA 6, HBD 0, PSA 81.27, QED 0.31
Compound (SMILES): COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
InChIKey: DIIBXMIIOQXTHW-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 527.53, ALogP 3.85, HBA 11, HBD 0, PSA 120.87, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2
InChIKey: YBCPYHQFUMNOJG-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 345.87, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): CNC1Cc2ccccc2N(C)c2ccccc21
InChIKey: YXVZOBVWVRFPTE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.33, ALogP 3.27, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: XCWPUUGSGHNIDZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.5, ALogP 3.86, HBA 4, HBD 1, PSA 40.73, QED 0.71
Compound (SMILES): C#CCOc1ccc(N)cc1C(=O)NCCCC
InChIKey: DXHYQIJBUNRPJT-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 246.31, ALogP 1.81, HBA 3, HBD 2, PSA 64.35, QED 0.46
Compound (SMILES): C1=Cc2cccc(OCC3CNCCO3)c2C1
InChIKey: MADRVGBADLFHMO-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.29, ALogP 1.62, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: LDXSPUSKBDTEKA-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 395.38, ALogP 3.33, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): COc1ccccc1OC1(C)OC(=O)c2ccccc2O1
InChIKey: PSVDIHULUCLEJE-UHFFFAOYSA-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 286.28, ALogP 3, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: SMNOERSLNYGGOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 382.89, ALogP 1.18, HBA 5, HBD 1, PSA 106.77, QED 0.82
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): CCC1C2CC3C4N(C)c5ccccc5C45CC(C2[C@H]5O)N3C1O
InChIKey: CJDRUOGAGYHKKD-FUIWMBJSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 1.55, HBA 4, HBD 2, PSA 46.94, QED 0.82
Compound (SMILES): CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1
InChIKey: MDSQOJYHHZBZKA-GBXCKJPGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 574.99, ALogP 4.99, HBA 9, HBD 2, PSA 131.17, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31