lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(CNC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: VRSVKYKDBAVLGE-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.68, ALogP 4.45, HBA 8, HBD 4, PSA 141.48, QED 0.14
Compound (SMILES): CCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: LDGOUFROEBYKNR-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.6, ALogP 5.51, HBA 6, HBD 2, PSA 92.15, QED 0.41
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: HHTIJHCFCZBRNC-JTQLQIEISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.42, ALogP 2.09, HBA 8, HBD 2, PSA 88.23, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)n2n1
InChIKey: WCXPUTJZKXHALD-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 2.28, HBA 6, HBD 3, PSA 99.75, QED 0.64
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WDFOQWYGTLNGLU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.41, ALogP -0.11, HBA 10, HBD 1, PSA 115.41, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ZTATWAZNWYWBQD-DQLPHRTQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1437.78
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1
InChIKey: GZBULYAKSCNNPA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 371.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.31, QED 0.51
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cn[nH]c1
InChIKey: NSWIXDKIQHYGRE-VIFPVBQESA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.83, ALogP 2.18, HBA 9, HBD 3, PSA 151.19, QED 0.47
Compound (SMILES): Cc1ncc(CNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cn2)s1
InChIKey: BRNKHERDLJYUNK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.92, ALogP 2.44, HBA 7, HBD 2, PSA 113.94, QED 0.57
Compound (SMILES): CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YELPLVUUDHOICI-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.44, ALogP 2.48, HBA 6, HBD 2, PSA 99.83, QED 0.68
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN)c3)c(=O)n12
InChIKey: LWHUTTJNXJBIGQ-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.55, ALogP 3.14, HBA 9, HBD 3, PSA 135.12, QED 0.41
Compound (SMILES): CSc1sc(C(=O)Nc2ccn(C)n2)c2c1-c1sncc1CC2
InChIKey: LTDHSYFBXJACGM-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 362.51, ALogP 3.68, HBA 7, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)O)cc3)nc2n1C1CCCC1
InChIKey: YVTYVNDYFCUOJB-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.63, ALogP 5.36, HBA 7, HBD 3, PSA 129.45, QED 0.27
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)c2n[nH]cc2Nc2ncnc3[nH]ccc23)cc1
InChIKey: AVMGEAZKDWAZIC-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 404.48, ALogP 3.52, HBA 6, HBD 4, PSA 114.62, QED 0.36
Compound (SMILES): N=C1NCCN1CCc1cccc(Br)c1
InChIKey: ZDCPTEUZZKMXSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 268.16, ALogP 1.83, HBA 1, HBD 2, PSA 39.12, QED 0.88
Compound (SMILES): CC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[I-]
InChIKey: HSJUCWLQDUOCTR-UHFFFAOYSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 236.33, ALogP 2.23, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: GADFZYLJRACWPZ-FPYGCLRLSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to GST-tagged CDK19/CycC (unknown origin) after 60 min by TR-FRET assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 429.52, ALogP 3.76, HBA 6, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)CC1
InChIKey: HHZHUPXWPPYGEU-QGFMHUBQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 462.56, ALogP 2.52, HBA 8, HBD 3, PSA 126.72, QED 0.51
Compound (SMILES): COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](CO)[C@@]1(C)C[C@H]2OCOC
InChIKey: ACNIYNHBRNZKRY-QCUZJPGCSA-N
Target: Na+/K+ ATPase alpha-3/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06687
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha3/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.71, ALogP 2.83, HBA 10, HBD 2, PSA 114.3, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nn[nH]c3n2)cc1
InChIKey: HQGOXGMCHYWWCV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk7/recombinant human full-length Cyclin H expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 403.47, ALogP 2.1, HBA 8, HBD 3, PSA 148.77, QED 0.57
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=O)c3)n2n1
InChIKey: OHARPIGKJAKOCM-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 310.36, ALogP 2.39, HBA 6, HBD 2, PSA 79.52, QED 0.68
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc2c(Nc3ccc(Cl)nc3)n[nH]c2c1
InChIKey: GNYBHKXPQGYGCV-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Activation of KCNQ2/3 (unknown origin)
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 312.68, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N(C)C5CCCC5)nc4C)n3)nc2)CC1
InChIKey: GYTNVEDSWNLDQV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.65, ALogP 4.09, HBA 9, HBD 1, PSA 90.38, QED 0.55
Compound (SMILES): COc1ccc2ccccc2c1-c1cnc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: OAVFWONTXQVCLK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.41, ALogP 4.43, HBA 5, HBD 2, PSA 89.71, QED 0.49
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: KIFSPOKMPUJXCG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.53, ALogP 5.21, HBA 6, HBD 0, PSA 91.14, QED 0.33
Compound (SMILES): O=C(CCc1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: YCHHLNUILPSKGG-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to GST-tagged CDK19/CycC (unknown origin) after 60 min by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 431.54, ALogP 3.68, HBA 6, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): CC(C)c1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1
InChIKey: YVFSNJNTIVOKAV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 498.68, ALogP 4.72, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): Clc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: GQHOZRVWFHUSGK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.71, ALogP 3.53, HBA 3, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: HHTIJHCFCZBRNC-JTQLQIEISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.42, ALogP 2.09, HBA 8, HBD 2, PSA 88.23, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)n2n1
InChIKey: WCXPUTJZKXHALD-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 2.28, HBA 6, HBD 3, PSA 99.75, QED 0.64
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(Cc2ccccc2)CC1
InChIKey: NGNHIFNAYXAKDP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.48, ALogP 2.86, HBA 9, HBD 1, PSA 113.22, QED 0.46
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Positive allosteric modulation of rat recombinant GABAA gamma2beta3alpha1-beta3alpha6 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cn[nH]c1
InChIKey: NSWIXDKIQHYGRE-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 407.83, ALogP 2.18, HBA 9, HBD 3, PSA 151.19, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc(N)c(C#N)n2)nc1C1(c2ccccc2)CC1
InChIKey: MAYFRZAZSIFNCB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 317.36, ALogP 1.81, HBA 7, HBD 1, PSA 106.3, QED 0.79
Compound (SMILES): c1ncc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: DIAAFQKNKRLFEO-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YELPLVUUDHOICI-KRWDZBQOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.44, ALogP 2.48, HBA 6, HBD 2, PSA 99.83, QED 0.68
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN)c3)c(=O)n12
InChIKey: LWHUTTJNXJBIGQ-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.55, ALogP 3.14, HBA 9, HBD 3, PSA 135.12, QED 0.41
Compound (SMILES): CSc1sc(C(=O)Nc2ccn(C)n2)c2c1-c1sncc1CC2
InChIKey: LTDHSYFBXJACGM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 362.51, ALogP 3.68, HBA 7, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1CC1CCOCC1
InChIKey: CQFAQAKMXBWXNT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.44, ALogP 1.56, HBA 10, HBD 1, PSA 122.45, QED 0.56
Compound (SMILES): CCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: ACEKXGRKUIQUIE-AOOOYVTPSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 309.4, ALogP 0.86, HBA 5, HBD 2, PSA 90.98, QED 0.85
Compound (SMILES): COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](CO)[C@@]1(C)C[C@H]2OCOC
InChIKey: ACNIYNHBRNZKRY-QCUZJPGCSA-N
Target: Na+/K+ ATPase alpha-2/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06686
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha2/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 558.71, ALogP 2.83, HBA 10, HBD 2, PSA 114.3, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nn[nH]c3n2)cc1
InChIKey: HQGOXGMCHYWWCV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human full-length Cyclin T expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.47, ALogP 2.1, HBA 8, HBD 3, PSA 148.77, QED 0.57
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=O)c3)n2n1
InChIKey: OHARPIGKJAKOCM-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 310.36, ALogP 2.39, HBA 6, HBD 2, PSA 79.52, QED 0.68
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N(C)C5CCCC5)nc4C)n3)nc2)CC1
InChIKey: GYTNVEDSWNLDQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 492.65, ALogP 4.09, HBA 9, HBD 1, PSA 90.38, QED 0.55
Compound (SMILES): c1ccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cn2)cc1
InChIKey: GPBVWOMWRGJXJU-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.91
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: KIFSPOKMPUJXCG-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 476.53, ALogP 5.21, HBA 6, HBD 0, PSA 91.14, QED 0.33
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(Cc2ccccc2)CC1
InChIKey: NGNHIFNAYXAKDP-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.48, ALogP 2.86, HBA 9, HBD 1, PSA 113.22, QED 0.46
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Positive allosteric modulation of rat recombinant GABAA gamma2beta3alpha1-beta3alpha6 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): Cn1nc(-c2cnc(N)c(C#N)n2)nc1C1(c2ccccc2)CC1
InChIKey: MAYFRZAZSIFNCB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 317.36, ALogP 1.81, HBA 7, HBD 1, PSA 106.3, QED 0.79
Compound (SMILES): c1ncc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: DIAAFQKNKRLFEO-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1CC1CCOCC1
InChIKey: CQFAQAKMXBWXNT-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.44, ALogP 1.56, HBA 10, HBD 1, PSA 122.45, QED 0.56
Compound (SMILES): COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](CO)[C@@]1(C)C[C@H]2OCOC
InChIKey: ACNIYNHBRNZKRY-QCUZJPGCSA-N
Target: Na+/K+ ATPase alpha-1/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06685
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha1/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.71, ALogP 2.83, HBA 10, HBD 2, PSA 114.3, QED 0.39
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N(C)C5CCCC5)nc4C)n3)nc2)CC1
InChIKey: GYTNVEDSWNLDQV-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.65, ALogP 4.09, HBA 9, HBD 1, PSA 90.38, QED 0.55
Compound (SMILES): c1ccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cn2)cc1
InChIKey: GPBVWOMWRGJXJU-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.91
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc([N+](=O)[O-])cn4)CC[C@@H]32)C1
InChIKey: OINGRVYZOUPCBK-UZNJFETESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 429.56, ALogP 4.38, HBA 6, HBD 1, PSA 98.26, QED 0.57
Compound (SMILES): O=C(O)c1cccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)c1
InChIKey: ZZCUNYPTWYCIMM-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.89, ALogP 7.04, HBA 3, HBD 2, PSA 75.21, QED 0.31
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): O=C(O)CCc1nc2cc(Cl)c(-c3ccccc3)cc2[nH]1
InChIKey: BSERUQHPTMLPAX-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.75, ALogP 3.9, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): CC(C)(C)c1cc2c(OCCCNC(=N)N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)C2.Cl.Cl.Cl.Cl
InChIKey: KJPKTWXBKMTHQM-UHFFFAOYSA-N
Target: Toll-like receptor 4/MD-2/CD14 (PROTEIN COMPLEX), Homo sapiens
UniProt: O00206
Assay: Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling preincubated for 30 mins followed by LPS stimulation measured after overnight incubation by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1045.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ZTATWAZNWYWBQD-DQLPHRTQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1437.78
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Positive allosteric modulation of rat recombinant GABAA gamma2beta3alpha1-beta3alpha6 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Positive allosteric modulation of rat recombinant GABAA gamma2beta3alpha1-beta3alpha6 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA gamma2beta3alpha1-beta3alpha6 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA gamma2beta3alpha1-beta3alpha6 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: UGKFAPJXEKVBHI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.57, ALogP 4.24, HBA 9, HBD 2, PSA 88.09, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JFPVABWUQNRDDL-VBOOUTDYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Competitive tight binding inhibition of recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 676.87, ALogP 3.18, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(F)nn23)c1
InChIKey: WSIMQBVAVXJVGA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.22, ALogP 2.35, HBA 4, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: JKDGKIBAOAFRPJ-ZBINZKHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC cells assessed as reduction in R848-stimulated TNF-alpha production
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 361.37, ALogP 1.58, HBA 5, HBD 2, PSA 103.54, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cnc(F)c(F)c2)cn2ncnc12
InChIKey: RRJSTOLWZPFHFR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of full-length recombinant human DAT expressed in CHOK1 cells assessed as reduction in [3H]dopamine uptake pretreated for 20 mins followed by [3H]dopamine addition measured after 10 mins by scintillation counting method
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 386.29, ALogP 2.98, HBA 7, HBD 1, PSA 94.3, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Br)c5)ncnc43)C2)n1
InChIKey: QYLYUTQSYHCBOD-HDICACEKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human CDK7/CyclinH/MAT1
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 492.38, ALogP 4.04, HBA 7, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc(O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: MDIQQNWAXLRRDO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCNC(C)=O
InChIKey: OYNIISWIMDFFAF-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as reduction in PD-L1/PD1-Ig interaction preincubated with PD-L1 for 15 mins followed by addition of PD1-Ig measured after 15 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.56, ALogP 4.48, HBA 5, HBD 2, PSA 68.82, QED 0.42
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Br)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: QPIBSUKMBDQPIK-QCUYGVNKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 502.33, ALogP 1.2, HBA 12, HBD 3, PSA 148.92, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: ALJORCZKMBZYCR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 570.7, ALogP 5.55, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: OFHSVORZHRSITE-ZRALRULHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1429.69
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1O
InChIKey: OIUTUDZPVAEFTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): O=C(NCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: IRTLXYIOFBGNOF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 using S-tetralol as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.35, ALogP 2.57, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
InChIKey: YDCCHZDGDMSTQT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 2.45, HBA 6, HBD 3, PSA 117.94, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(C(F)(F)F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: QYIXKZSSLXPWRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 552.6, ALogP 6.12, HBA 6, HBD 3, PSA 85.52, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)Nc3nnn[nH]3)o2)c(=O)[nH]c1=S
InChIKey: PVKNPGQAFNALOI-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5H-5-lambda4,6-lambda4-dipyrrolo[1,2-c:2,1-f ][1,3,2]diazaborinin-3-yl)-propanamido)hexanamido)ethyl)amino)-3-oxopropyl)amino)-4Hbenzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr by furimazine-based NanoBRET assay
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 537.61, ALogP 4.59, HBA 8, HBD 3, PSA 134.49, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCC[N+]1(C)CC2.[I-]
InChIKey: DYXDGMZLSAHNNL-FMVIYNIGSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 248.35, ALogP 2.54, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): COc1ccc2sc(C(=O)N(C)Cc3cccc(F)c3)cc2c1
InChIKey: HHUOQHKKRABAQB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.4, ALogP 4.32, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Oc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUTWNAKPHRTMAJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from recombinant human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.49, ALogP 3.72, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): CNC[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: XKVNEESWADURQW-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 209.26, ALogP 2.16, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC(C)C)nc4C)n3)nc2)CC1
InChIKey: PTKMSTJCOJHQGV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 3717 nM (pChEMBL 5.429999828338623)
Descriptors: MW 452.59, ALogP 3.54, HBA 9, HBD 2, PSA 99.17, QED 0.59
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O=S(=O)(O)O
InChIKey: KYTQWCYBYFPSPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 402.5, ALogP 2.37, HBA 6, HBD 1, PSA 106.25, QED 0.71
Compound (SMILES): O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1
InChIKey: GAFYPQKQPDKGNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 460.46, ALogP 4.64, HBA 5, HBD 2, PSA 91.34, QED 0.59
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-HOTGVXAUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46