lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length FLAG-tagged PRMT5/human His6-tagged MEP50 expressed in baculovirus-infected Sf9 cells assessed as reduction in tritium incorporation into peptide substrate using human Histone H4 (1 to 15 residues) and [3H]SAM as substrate preincubated with enzyme and H4 for 30 mins followed by [3H]SAM addition and measured after 120 mins by radioactive flashplate assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.45, ALogP 0.44, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): NC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: FWXRRJODQJLGKY-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 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 372.43, ALogP 2.36, HBA 7, HBD 2, PSA 121.19, QED 0.73
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cnn(C)c4)cc3n2)C[C@H](C)O1
InChIKey: CZVGDPRMVBLABU-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 4955 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.54, ALogP 2.54, HBA 9, HBD 0, PSA 68.54, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1
InChIKey: KDBIBYBWPSHDJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 527.43, ALogP 5.53, HBA 6, HBD 1, PSA 75.42, QED 0.31
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NRGHCWQGTHPFTE-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 349.43, ALogP 1.67, HBA 4, HBD 1, PSA 58.8, QED 0.57
Compound (SMILES): COC(=O)C1=C(Nc2cccc(Cl)c2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: HFUIXOUZSYYSIA-NVNXTCNLSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.8, ALogP 3.65, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)c1cc2sccc2n1-c1ccccc1
InChIKey: ZPWABRNSNJPWQM-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.4, ALogP 4.94, HBA 3, HBD 1, PSA 34.03, QED 0.57
Compound (SMILES): CC[S+]1CCN(c2ccccc2)CC1.O=S(=O)([O-])C(F)(F)F
InChIKey: BZSFXFUWDGMQEO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response administered for 6 secs followed by washout period for 241 secs by voltage clamp technique
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 208.35, ALogP 2.14, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OS(C)(=O)=O
InChIKey: NPVBHWSQIGVFRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human N-terminal GST-tagged CDK4 (S4 to E303 residues)/Cyclin D1 (Q4 to I295 residues) expressed in sf9 cells using RBCTF as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 346.36, ALogP 1.94, HBA 6, HBD 1, PSA 98.35, QED 0.73
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cnn(C(N)=O)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: FIICMSQLNYXQBM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/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 401.43, ALogP 1.72, HBA 9, HBD 2, PSA 143.42, QED 0.53
Compound (SMILES): CCC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[I-]
InChIKey: BWZCFPOGHNHOCC-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.36, ALogP 2.62, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): Nc1nc(N)c(Cl)c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2cc[nH]n2)C2CC2)n1
InChIKey: CGUWYITUQXKHQQ-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 476.3, ALogP 3.07, HBA 9, HBD 4, PSA 153.42, QED 0.34
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(-c3ccccc3)[nH]c(=O)c2s1
InChIKey: AWAQNUBRXGAGBY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 308.37, ALogP 3.35, HBA 4, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XNHQSXCSYCWXDX-SNWZINOJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat 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 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1487.85
Compound (SMILES): CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCNCC2)cc1
InChIKey: KSNYGZADPGAMKR-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 519.67, ALogP 5.74, HBA 7, HBD 2, PSA 73.75, QED 0.28
Compound (SMILES): Cn1c(C(=O)Nc2cccc(Oc3ccncc3)c2)cc2sccc21
InChIKey: CPPHTNXPJCUNCO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 89900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.42, ALogP 4.68, HBA 5, HBD 1, PSA 56.15, QED 0.58
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Br)c2)cc1
InChIKey: LUBQRVDDLIHPOY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B 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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 540.52, ALogP 6.99, HBA 4, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): COC(=O)CCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: LGGNLAFJHVCRSF-JMXFTUJVSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.56, ALogP 2.42, HBA 7, HBD 0, PSA 80.67, QED 0.27
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccncc2O1
InChIKey: DQTOYLBCZLYHDG-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCC(N)CC3)cn2)n1
InChIKey: SHEPFXMPLORKLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 450.62, ALogP 4.33, HBA 9, HBD 3, PSA 104.88, QED 0.51
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN(C)CC2
InChIKey: FLACIAFSQVIHHQ-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 HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 283.37, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Clc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: OEQGSMAROCJMFY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): COC(=O)CCCCCCC(=O)NNc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1
InChIKey: WPAOOQSLASGUJW-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.56, ALogP 3.2, HBA 8, HBD 2, PSA 118.45, QED 0.3
Compound (SMILES): CCOC(=O)CC1CCN(C(=O)C(C)(C)[C@H](CC)NC(=O)c2ccc(C(=N)N3CCSC3)cc2F)CC1
InChIKey: XEMTYGFOVBXDLG-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of GP2b/3a in human platelet-rich plasma assessed as reduction in collagen-induced platelet aggregation preincubated for 1 min followed by collagen addition by aggregometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 534.7, ALogP 3.88, HBA 6, HBD 2, PSA 102.8, QED 0.28
Compound (SMILES): CNc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: LFUBEMFSRYUGLW-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 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 358.45, ALogP 3.3, HBA 7, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YGXHQYJKJUFSJI-AWEZNQCLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): COC(=O)C1=C(Nc2cccnc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: XAVRFJFXNHSWGK-ZSOIEALJSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.35, ALogP 2.39, HBA 7, HBD 2, PSA 106.2, QED 0.42
Compound (SMILES): CN(C)c1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1
InChIKey: WKNZPZITKFSLMW-WOJGMQOQSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.41, ALogP 2.58, HBA 7, HBD 1, PSA 59.2, QED 0.59
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: XOIZTLBSABIUDC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 409.46, ALogP 2.67, HBA 9, HBD 1, PSA 113.22, QED 0.49
Compound (SMILES): CS(=O)(=O)CCN1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: MEZRYBXQVBIDRL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.55, ALogP 0.01, HBA 11, HBD 1, PSA 131.84, QED 0.56
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: BZQVZMJABVBOEK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 288.18, ALogP 1.74, HBA 2, HBD 3, PSA 59.35, QED 0.79
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4ccsc34)cc2)CC1
InChIKey: NPLHHQHEODJUBY-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: FJGHRYWGHDHAQK-GHRODQMOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat 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 1429.7
Compound (SMILES): C#CCOC(=O)NCc1ccc(-c2ccnc(C)c2)c2cc(NC(=O)NCC)ncc12
InChIKey: XSEHYVUOJSOPPX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.47, ALogP 3.61, HBA 5, HBD 3, PSA 105.24, QED 0.53
Compound (SMILES): NC(=O)c1sc(Oc2ccccn2)c2c1CCc1cnsc1-2
InChIKey: VVABWBULVNCYQT-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.41, ALogP 3.26, HBA 6, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12
InChIKey: GYCJIBKTQHKMIU-QHCPKHFHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 613.79, ALogP 3.2, HBA 12, HBD 2, PSA 128.05, QED 0.29
Compound (SMILES): CC1COCCN1Cc1ccc(NC(=O)/C=C/c2cnccc2-c2cnn(C)c2)cc1
InChIKey: BSOKQZFUZVLTAW-VMPITWQZSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.51, ALogP 3.35, HBA 6, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)CN(C)CCO)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DVUUYTUKCBSKDI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 587.61, ALogP 3.26, HBA 9, HBD 3, PSA 142.98, QED 0.24
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccc(O)cc1
InChIKey: ZJHXCPWCSKNJTI-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.43, ALogP 3.46, HBA 8, HBD 3, PSA 121.61, QED 0.39
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: OSQTWMZEAMWPED-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.77, ALogP 4.43, HBA 4, HBD 1, PSA 78.92, QED 0.77
Compound (SMILES): O=C(O)CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LJPFVFTWPCXJNK-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 259.09, ALogP 2.89, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): CN1CCC(Oc2ccc(OCc3ccc(NC(=O)c4cc5sccc5n4C)cc3)cc2)CC1
InChIKey: QRQLCDKOOHBATG-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: GFNCAYZZTKVWKQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B 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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.54, ALogP 5.97, HBA 4, HBD 0, PSA 48, QED 0.4
Compound (SMILES): N#Cc1cc(-c2ccncc2)c[nH]1
InChIKey: SCVVEPJFSQHKPL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 169.19, ALogP 1.95, HBA 2, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): COC(=O)C1=C(Nc2ccc(Cl)cc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: GIRKYSBJUZYTPG-DHDCSXOGSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 395.8, ALogP 3.65, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccsc4)cc3n2)C[C@H](C)O1
InChIKey: SROFAXBYXRBTFV-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 3.87, HBA 8, HBD 0, PSA 50.72, QED 0.65
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cc[nH]n3)n2)nc1C1(c2ccccc2)CC1
InChIKey: HZUCSTVIHPFOIC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.41, ALogP 2.32, HBA 7, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F
InChIKey: QGIXOJCLJSPCPO-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 330.22, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.72
Compound (SMILES): COC(=O)C1=C(NCc2ccccc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: FCEMMESQTCAICI-YBEGLDIGSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.38, ALogP 2.68, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN(C)C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: BJGCIBRJEUAAFG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 289.36, ALogP 1.74, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: KNCUEWYWBUIFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 351.37, ALogP 3.25, HBA 6, HBD 0, PSA 69.1, QED 0.52
Compound (SMILES): Cc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: CDVRWNCFJKEAKY-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): C[C@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)N1CCOCC1
InChIKey: FXHVFSHZRDKMCE-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.45, ALogP 0.98, HBA 11, HBD 1, PSA 125.69, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: AESVFUOYHRLWNC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B 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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 493.64, ALogP 6.75, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)c(I)c2sc(I)cc21
InChIKey: FAMHZZSTYUQGNF-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.12, ALogP 4.7, HBA 3, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(S(=O)(=O)c2ccc(F)cc2)C4)cn1
InChIKey: VKOFUHORKCWYQS-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki > 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 510.56, ALogP 1.49, HBA 10, HBD 1, PSA 131.84, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1
InChIKey: XHKKRRAZAJXTMZ-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.5, ALogP 3.93, HBA 5, HBD 1, PSA 92.51, QED 0.63
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nn2ccnc12
InChIKey: BKMXVVIHRZYVSO-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate after 30 mins by HTRF assay
Measurement: IC50 = 4417 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.48, ALogP 3.66, HBA 7, HBD 2, PSA 96.68, QED 0.51
Compound (SMILES): Cn1c(C(=O)Nc2ccccn2)cc2sccc21
InChIKey: GDXSDIUFMLODDL-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.32, ALogP 2.89, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCN(C)C2
InChIKey: AOTCQDVTCSQOEW-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 HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 283.37, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1
InChIKey: DKCZHEWSLPBXCX-DZXZBOGNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
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 = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 399.58, ALogP 4.18, HBA 5, HBD 1, PSA 68.01, QED 0.83
Compound (SMILES): Cc1nc2cc(-c3ccncc3)sc2c(=O)[nH]1
InChIKey: LXRYNQJEGQZAOO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 243.29, ALogP 2.36, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)ncc1F
InChIKey: HDKIHQOXUMCGPU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 532.67, ALogP 3.62, HBA 10, HBD 2, PSA 116.24, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cc[nH]c3n2)cc1
InChIKey: NJZMZGLYZQNCHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.49, ALogP 3.31, HBA 6, HBD 3, PSA 122.99, QED 0.58
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2ncsc21
InChIKey: FJRJJWCRERQMEH-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.32, ALogP 2.89, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: DRJPJGLJJAOLKO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 0.93, HBA 7, HBD 0, PSA 88.26, QED 0.53
Compound (SMILES): N=C1NC[C@H](Cc2ccc(O)cc2)N1CCc1cccnc1
InChIKey: LMPPCWYYDZRXBJ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 27420 nM (pChEMBL 4.559999942779541)
Descriptors: MW 296.37, ALogP 1.78, HBA 3, HBD 3, PSA 72.24, QED 0.79
Compound (SMILES): CC(C)CCN1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O
InChIKey: DOIXXAKDMUWWFL-PTNGSMBKSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.44, ALogP 3.84, HBA 4, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(S(C)(=O)=O)n3)n2n1
InChIKey: RWVARJSWZIIHSJ-JTQLQIEISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.42, ALogP 0.77, HBA 9, HBD 2, PSA 122.37, QED 0.62
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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: BVJNDGHKNAKDQJ-MAIMLSHVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat 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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1503.84
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4[nH]3)n2n1
InChIKey: CQZSVQKINMHLBO-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3C[C@H]4CC[C@@H](C3)N4)cc2)cc2sccc21
InChIKey: CIDSRGYSMPCJCV-DETIRCLXSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 487.63, ALogP 5.73, HBA 6, HBD 2, PSA 64.52, QED 0.35
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NRGHCWQGTHPFTE-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.43, ALogP 1.67, HBA 4, HBD 1, PSA 58.8, QED 0.57
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OS(C)(=O)=O
InChIKey: NPVBHWSQIGVFRG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length N-terminal GST-fused CDK2 (M1 to L298 residues)/human full length Cyclin-A2 (M1 to L432 residues) expressed in Sf9 cells using histone H1 as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.36, ALogP 1.94, HBA 6, HBD 1, PSA 98.35, QED 0.73
Compound (SMILES): CCC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[I-]
InChIKey: BWZCFPOGHNHOCC-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 250.36, ALogP 2.62, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): Nc1nc(N)c(Cl)c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2cc[nH]n2)C2CC2)n1
InChIKey: CGUWYITUQXKHQQ-ZDUSSCGKSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 476.3, ALogP 3.07, HBA 9, HBD 4, PSA 153.42, QED 0.34
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(-c3ccccc3)[nH]c(=O)c2s1
InChIKey: AWAQNUBRXGAGBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 308.37, ALogP 3.35, HBA 4, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XNHQSXCSYCWXDX-SNWZINOJSA-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 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1487.85
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Br)c2)cc1
InChIKey: LUBQRVDDLIHPOY-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 540.52, ALogP 6.99, HBA 4, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCC(N)CC3)cn2)n1
InChIKey: SHEPFXMPLORKLW-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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 450.62, ALogP 4.33, HBA 9, HBD 3, PSA 104.88, QED 0.51
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CN(C)CC2
InChIKey: FLACIAFSQVIHHQ-UHFFFAOYSA-N
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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 283.37, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Clc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: OEQGSMAROCJMFY-UHFFFAOYSA-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YGXHQYJKJUFSJI-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: BZQVZMJABVBOEK-SECBINFHSA-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 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 288.18, ALogP 1.74, HBA 2, HBD 3, PSA 59.35, QED 0.79
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4ccsc34)cc2)CC1
InChIKey: NPLHHQHEODJUBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: FJGHRYWGHDHAQK-GHRODQMOSA-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 1429.7
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12
InChIKey: GYCJIBKTQHKMIU-QHCPKHFHSA-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 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 613.79, ALogP 3.2, HBA 12, HBD 2, PSA 128.05, QED 0.29
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccc(O)cc1
InChIKey: ZJHXCPWCSKNJTI-HNNXBMFYSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 431.43, ALogP 3.46, HBA 8, HBD 3, PSA 121.61, QED 0.39
Compound (SMILES): O=C(O)CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LJPFVFTWPCXJNK-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of CaMKK2-phosphorylated AMPK1 alpha1/beta1/gamma1 (unknown origin) using fluorescein-labeled SAMS peptide as substrate pretreated for 30 mins in presence of AMP followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 259.09, ALogP 2.89, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: GFNCAYZZTKVWKQ-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 481.54, ALogP 5.97, HBA 4, HBD 0, PSA 48, QED 0.4
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN(C)C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: BJGCIBRJEUAAFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 289.36, ALogP 1.74, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: KNCUEWYWBUIFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.37, ALogP 3.25, HBA 6, HBD 0, PSA 69.1, QED 0.52
Compound (SMILES): CNC(=O)c1sc(SC)c2c1CCc1cnsc1-2
InChIKey: BAXXRIGYAIVSDC-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 296.44, ALogP 3.05, HBA 5, HBD 1, PSA 41.99, QED 0.87