lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)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: ZHYGWCVMUOCJLZ-HROUCQSLSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1517.83
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1cccc(C(F)(F)F)c1
InChIKey: AKGPHACNOHCSEX-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(O)c(F)c3)n(-c3ccccc3)c(=O)c12
InChIKey: IZHWRLKLKIUFPI-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.5, ALogP 3.85, HBA 9, HBD 3, PSA 123.36, QED 0.36
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(O)cc5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: LAOPBSKJOXMHRY-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.53, ALogP 4.61, HBA 8, HBD 3, PSA 113.13, QED 0.33
Compound (SMILES): CN(c1ccc(C#N)cn1)C1CCN(S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2)CC1
InChIKey: DKEBRBUNFRVGLP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 436.54, ALogP 2.64, HBA 7, HBD 0, PSA 95.12, QED 0.61
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
InChIKey: RZHGONNSASQOAY-UHFFFAOYSA-N
Target: Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P246
Assay: Inhibition of STIM1/STIM2/Orai1 (unknown origin) expressed in mouse BV2 cells assessed as reduction of store-operated calcium entry at 100 uM preincubated for 30 mins followed by tBhQ, mediated Ca2+ depletion and re-addition measured for 600 secs by Fluo-4 AM-based fluorometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.64, ALogP 4.89, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): Clc1ccc(N2CC3CCC(C2)N3)cn1
InChIKey: BXQVWZDNOZKPLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain cerebral cortex membrane incubated for 75 mins by scintillation counting method
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(CC6CC6)c5c4)n3)ccc2C1
InChIKey: BAVLITJTHSIWBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1921 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.55, ALogP 5.01, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): Cc1csc(-c2cnc3ccn(Cc4cccnn4)c3c2)c1
InChIKey: NLSAPISKMYKKKS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Modulation of recombinant human GluN1/GluN2B NMDA receptor expressed in mammalian cells assessed as inhibition of glutamate/glycine-induced intracellular calcium flux pretreated for 5 mins followed by glutamate/glycine addition measured after 5 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.39, ALogP 3.91, HBA 5, HBD 0, PSA 43.6, QED 0.58
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1
InChIKey: ONIBLKJQZWOARW-CQSZACIVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)CN1C[C@H](N(C)C(=O)[C@H](N)CS)N=C(c2ccccc2)c2ccccc21
InChIKey: CPSSWZSRNFSQCV-GIWBLDEGSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of GGTase1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.74, ALogP 1.8, HBA 9, HBD 3, PSA 117.33, QED 0.28
Compound (SMILES): COCCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: QDVDCIIBNIJIPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 576.7, ALogP 5.27, HBA 9, HBD 1, PSA 84.23, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)c1nccs1
InChIKey: GSLUDBOIFWCRJT-QKDODKLFSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as substrate after 60 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 676.82, ALogP 1.79, HBA 9, HBD 6, PSA 209.12, QED 0.04
Compound (SMILES): CC1(CC(F)(F)F)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: PNMGTDVFGLZVQH-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 Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 327.33, ALogP 3.63, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2ncn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: LKDKCDHDTHLANZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 562.6, ALogP 2.54, HBA 11, HBD 0, PSA 120.5, QED 0.35
Compound (SMILES): O=c1[nH]c2ccc(-c3c(Cl)cncc3Cl)cc2[nH]1
InChIKey: AEVUQCCUVBVJRA-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.11, ALogP 3.23, HBA 2, HBD 2, PSA 61.54, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](NS(C)(=O)=O)C2)n1
InChIKey: VWQDLBTXNFBSBK-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 524.55, ALogP 1.12, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: AUIRGOWAROZXCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 546.67, ALogP 5.64, HBA 8, HBD 1, PSA 75, QED 0.34
Compound (SMILES): CCC1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: GLHLUQHSURPDFN-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 Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 273.36, ALogP 3.09, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)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: ZHYGWCVMUOCJLZ-HROUCQSLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1517.83
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cn1
InChIKey: IZIKWODGAGKQGP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 4.26, HBA 4, HBD 3, PSA 97.11, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1cccc(C(F)(F)F)c1
InChIKey: AKGPHACNOHCSEX-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(O)c(F)c3)n(-c3ccccc3)c(=O)c12
InChIKey: IZHWRLKLKIUFPI-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 471.5, ALogP 3.85, HBA 9, HBD 3, PSA 123.36, QED 0.36
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(O)cc5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: LAOPBSKJOXMHRY-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 477.53, ALogP 4.61, HBA 8, HBD 3, PSA 113.13, QED 0.33
Compound (SMILES): Fc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: PFEBDEOEEICVBY-UHFFFAOYSA-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 cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.34, ALogP 2.51, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)c1
InChIKey: RZYRWEAZPQSSKX-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 530.59, ALogP 1.63, HBA 5, HBD 7, PSA 186.5, QED 0.14
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1cccc(O)c1
InChIKey: BGYMHNWAGXBGBJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/CyclinT expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1
InChIKey: ONIBLKJQZWOARW-CQSZACIVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2ncn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: LKDKCDHDTHLANZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 562.6, ALogP 2.54, HBA 11, HBD 0, PSA 120.5, QED 0.35
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](NS(C)(=O)=O)C2)n1
InChIKey: VWQDLBTXNFBSBK-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.55, ALogP 1.12, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: AUIRGOWAROZXCR-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6/Cyclin-D3
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 546.67, ALogP 5.64, HBA 8, HBD 1, PSA 75, QED 0.34
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)c1
InChIKey: RZYRWEAZPQSSKX-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to soluble alpha5beta1 integrin (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 530.59, ALogP 1.63, HBA 5, HBD 7, PSA 186.5, QED 0.14
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1cccc(O)c1
InChIKey: BGYMHNWAGXBGBJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/CyclinA using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: AUIRGOWAROZXCR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/Cyclin-T1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 546.67, ALogP 5.64, HBA 8, HBD 1, PSA 75, QED 0.34
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
InChIKey: RZHGONNSASQOAY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of ORAI/STIM1 in thapsigargin treated rat RBL2H3 cells assessed as reduction in store-operated calcium entry after 5 mins by fura-2-AM dye based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 456.64, ALogP 4.89, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): COc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: GSVDNDMMECMQNQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.53, ALogP 5.49, HBA 6, HBD 0, PSA 56.32, QED 0.39
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: HGVOGVKCDOMMKJ-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 566.7, ALogP 3.77, HBA 8, HBD 2, PSA 109.27, QED 0.38
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Oc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: SOHMFVZPAJCQAH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.46, ALogP 5.44, HBA 6, HBD 0, PSA 62.31, QED 0.43
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
InChIKey: RZHGONNSASQOAY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13507
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.64, ALogP 4.89, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: QUIFNXAODBPCIP-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 451.57, ALogP 4.29, HBA 5, HBD 2, PSA 87.57, QED 0.58
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: YWMMUFIKXYPKRA-ODYFUNJHSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1165.33
Compound (SMILES): CCCCN1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl.Cl
InChIKey: ZBTQEPLVZKNEFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.56, ALogP 5.51, HBA 4, HBD 0, PSA 29.77, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)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: ZHYGWCVMUOCJLZ-HROUCQSLSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1517.83
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
InChIKey: RZHGONNSASQOAY-UHFFFAOYSA-N
Target: Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of STIM1/STIM2/Orai1 (unknown origin) expressed in mouse BV2 cells assessed as reduction of store-operated calcium entry at 100 uM preincubated for 30 mins followed by tBhQ, mediated Ca2+ depletion and re-addition measured for 600 secs by Fluo-4 AM-based fluorometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.64, ALogP 4.89, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): COc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: GSVDNDMMECMQNQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.53, ALogP 5.49, HBA 6, HBD 0, PSA 56.32, QED 0.39
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: HGVOGVKCDOMMKJ-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 566.7, ALogP 3.77, HBA 8, HBD 2, PSA 109.27, QED 0.38
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Oc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: SOHMFVZPAJCQAH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.46, ALogP 5.44, HBA 6, HBD 0, PSA 62.31, QED 0.43
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
InChIKey: RZHGONNSASQOAY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48995
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.64, ALogP 4.89, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: QUIFNXAODBPCIP-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O75530
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 451.57, ALogP 4.29, HBA 5, HBD 2, PSA 87.57, QED 0.58
Compound (SMILES): CCCCN1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl.Cl
InChIKey: ZBTQEPLVZKNEFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.56, ALogP 5.51, HBA 4, HBD 0, PSA 29.77, QED 0.53
Compound (SMILES): COc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: GSVDNDMMECMQNQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.53, ALogP 5.49, HBA 6, HBD 0, PSA 56.32, QED 0.39
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: HGVOGVKCDOMMKJ-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 566.7, ALogP 3.77, HBA 8, HBD 2, PSA 109.27, QED 0.38
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Oc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: SOHMFVZPAJCQAH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.46, ALogP 5.44, HBA 6, HBD 0, PSA 62.31, QED 0.43
Compound (SMILES): CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: QUIFNXAODBPCIP-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92800
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 451.57, ALogP 4.29, HBA 5, HBD 2, PSA 87.57, QED 0.58
Compound (SMILES): CCCCN1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl.Cl
InChIKey: ZBTQEPLVZKNEFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.56, ALogP 5.51, HBA 4, HBD 0, PSA 29.77, QED 0.53
Compound (SMILES): COc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: GSVDNDMMECMQNQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.53, ALogP 5.49, HBA 6, HBD 0, PSA 56.32, QED 0.39
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Oc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: SOHMFVZPAJCQAH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.46, ALogP 5.44, HBA 6, HBD 0, PSA 62.31, QED 0.43
Compound (SMILES): CCCCN1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl.Cl
InChIKey: ZBTQEPLVZKNEFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.56, ALogP 5.51, HBA 4, HBD 0, PSA 29.77, QED 0.53
Compound (SMILES): CC(C)CCc1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C
InChIKey: RJWUZTHDOQKEMB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 481.47, ALogP 3.76, HBA 8, HBD 1, PSA 95.58, QED 0.5
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccc(O)c(O)c2)CC1
InChIKey: WJKHUZSNGGHVOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR 113808 from recombinant human brain 5HT4 receptor measured after 60 mins by radio ligand binding assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 418.92, ALogP 4.22, HBA 6, HBD 3, PSA 96.02, QED 0.35
Compound (SMILES): COc1c(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc(Cl)c2[nH]ccc12
InChIKey: BXNNACCQTQBSOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.95, ALogP 5.71, HBA 3, HBD 1, PSA 45.33, QED 0.51
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCn2cc(O)c(=O)cc2C1
InChIKey: COVLMCTVOSETHN-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.28, ALogP 1.35, HBA 4, HBD 1, PSA 62.54, QED 0.86
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OC[C@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: GOPOFEXWEGATBC-XMMPIXPASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 504.58, ALogP 3.52, HBA 7, HBD 2, PSA 101.35, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: RBIOBDKRAXDIFK-CUDWSCKQSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10.46 nM (pChEMBL 7.980000019073486)
Descriptors: MW 2415.79
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCCCCCCO)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: URYDXCDWQQGDAM-UJXKYUOASA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O66465
Assay: Inhibition of MraY in Aquifex aeolicus
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 612.68, ALogP -2.11, HBA 15, HBD 7, PSA 240.43, QED 0.09
Compound (SMILES): CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12
InChIKey: AJGIAOZUTGDMKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF as substrate preincubated for 1 min followed by DHF addition and measured for 2 mins by spectrophotometric method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.47
Compound (SMILES): COc1ccc(-c2c(Nc3cncnc3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: MPBQXCOBDFTNEL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 486.54, ALogP 5.57, HBA 7, HBD 2, PSA 97.2, QED 0.32
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BBEFXVWIYPPKBT-WBQQXXQFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 698.94, ALogP 6.66, HBA 6, HBD 4, PSA 159.1, QED 0.11
Compound (SMILES): COc1cc(Br)cc(C)c1Nc1nc2cccc(N(c3cccc(C(C)(C)C(N)=O)c3)C(C)C)c2n1C
InChIKey: BKWWIWPZRFCAPD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 564.53, ALogP 6.71, HBA 6, HBD 2, PSA 85.41, QED 0.25
Compound (SMILES): COc1ccccc1N1CC2(CCN(CCc3ccccc3)CC2)OC(C)C1=O
InChIKey: SKDFRXDSPIOUSP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.52, ALogP 3.52, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CN(c1ccc(C#N)cc1)c1nc(-c2ccccc2)nc2ccccc12
InChIKey: ZNTGNFVBQLQUQQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 4.94, HBA 4, HBD 0, PSA 52.81, QED 0.53
Compound (SMILES): Cc1cc(N2CC[C@@]3(CCN(Cc4ccc5nccnc5c4)C3)C2)cc(C)n1
InChIKey: KJUZVOMMESDTBC-HSZRJFAPSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human full length OGA using FM-GlcNAc as substrate preincubated for 60 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 373.5, ALogP 3.74, HBA 5, HBD 0, PSA 45.15, QED 0.7
Compound (SMILES): CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C(C)=O
InChIKey: YPADARJNCKXJPV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 456.64, ALogP 4.65, HBA 6, HBD 2, PSA 74.33, QED 0.54
Compound (SMILES): NC1=NC(CC(=O)O)CN1
InChIKey: FJESSDHMDUSARB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at recombinant human GABA-A rho-1 receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 143.15, ALogP -1.25, HBA 4, HBD 3, PSA 87.71, QED 0.45
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1ccc(C(F)(F)F)cc1)CC2
InChIKey: MXOQPFFVGIDTDW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 450.47, ALogP 5.34, HBA 6, HBD 2, PSA 81.65, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@@H](NC(=O)OC(C)(C)C)CC[C@@H]3O)cc1
InChIKey: CBAMANYQGALFBH-GZXHTMMISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 695.88, ALogP 5.14, HBA 8, HBD 4, PSA 154.5, QED 0.19
Compound (SMILES): COC(=O)c1ccc2nc(-c3nc[nH]c3C)c(Nc3ccc(OC)cc3)n2c1
InChIKey: DFTHQLMWZBSVBA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 19350 nM (pChEMBL 4.710000038146973)
Descriptors: MW 377.4, ALogP 3.57, HBA 7, HBD 2, PSA 93.54, QED 0.52
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(N2CCN(C)CC2)cc1
InChIKey: IKFIKYBIYOEDPS-RCCKNPSSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 266.1 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.51, ALogP 1.92, HBA 6, HBD 2, PSA 91.03, QED 0.6
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2cc(F)cn2)c1
InChIKey: UNMZAHVTHHPJGH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.39, ALogP 2.08, HBA 5, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(Cl)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: RRHDSDOQUUHQGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 437.89, ALogP 6.38, HBA 6, HBD 1, PSA 94.62, QED 0.39
Compound (SMILES): COc1cc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)ccc1OCc1ccccc1
InChIKey: JIRJGHAYVKLZJF-JASSPIKSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 9142 nM (pChEMBL 5.039999961853027)
Descriptors: MW 521.53, ALogP 1.05, HBA 13, HBD 5, PSA 182.39, QED 0.16
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2sccc12
InChIKey: KPVRJZZBKQIDOC-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in to cDNA chain incubated for 1 hr by ELISA
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 441.49, ALogP 6.39, HBA 7, HBD 1, PSA 94.62, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccccc3)n2)c1
InChIKey: VCHHUEDFQRLWNW-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 417.49, ALogP 4.92, HBA 5, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: MGHFDZGSPUPNQP-LEXAFCJOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 492.62, ALogP 1.88, HBA 5, HBD 4, PSA 124.76, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc(-c2ccccc2)c(=O)n2c1sc1ccc(OC3CCCCC3)cc12
InChIKey: PTUWWNGMUPSKDC-MHZLTWQESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 DENV2 NS2B-NS3
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 582.68, ALogP 6.02, HBA 7, HBD 3, PSA 117.34, QED 0.21
Compound (SMILES): CCc1cccc(OCc2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)c1
InChIKey: QXQZFMZJHDOROR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.59, ALogP 6.48, HBA 4, HBD 1, PSA 47.28, QED 0.29
Compound (SMILES): CC1=CC(O/C=C2/C(=O)C(=C(C)C)CC[C@H]2C)OC1=O
InChIKey: JXZZIOSSYUQZSD-LJKZKUBESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.33, ALogP 3.05, HBA 4, HBD 0, PSA 52.6, QED 0.44
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc2cc[nH]c2c(=O)[nH]1
InChIKey: GWPJUGAZNOYWMZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.4, ALogP 1.94, HBA 5, HBD 2, PSA 99.67, QED 0.56
Compound (SMILES): Cn1cc2c(nc(NCCCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: RPFPWIKYZINHAA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 440.51, ALogP 3.38, HBA 10, HBD 2, PSA 124.4, QED 0.4
Compound (SMILES): Cc1cc(NN)n2nc(SCc3cccc4ccccc34)nc2n1
InChIKey: LJZIOBXIUKJLSO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.42, ALogP 3.16, HBA 7, HBD 2, PSA 81.13, QED 0.34
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c(=O)n1C
InChIKey: JERYOXAITXLMID-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.55, ALogP 4.96, HBA 6, HBD 1, PSA 87.36, QED 0.51
Compound (SMILES): O=C(NCc1ccncc1)c1cc(C(=O)c2ccccc2F)c[nH]1
InChIKey: MIYYEGRKJFWYAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant N-terminal His-tagged human ERK5 (2 to 409 residues) co-expressed with GST-tagged human truncated MEK5DD lacking N-terminal 11 residues (13 to 448 residues) in Sf9 insect cells assessed as substrate peptide phosphorylation using (LVEPLTPSGEAPNQ(K-5FAM)-COOH as substrate incubated for 2 hrs by IMAP fluorescence polarisation assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 323.33, ALogP 2.71, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): Cc1noc(C)c1Cn1cc(NC(=O)NCc2ccccc2)cn1
InChIKey: WKXAASFSUXIKTK-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 2.86, HBA 5, HBD 2, PSA 84.98, QED 0.76