lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1[C@H]1CC[C@@](N)(CC#N)CC1
InChIKey: OXMPGCWKLHLHDP-QZBFGZBCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.02, ALogP 6.66, HBA 8, HBD 1, PSA 115.53, QED 0.26
Compound (SMILES): Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
InChIKey: KTOAMCQQWXLGKV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.88, ALogP 4.66, HBA 6, HBD 0, PSA 52.3, QED 0.49
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CCC(F)CC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: OQWKXNNRRHJGHF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 604.73, ALogP 4.88, HBA 9, HBD 0, PSA 84.01, QED 0.3
Compound (SMILES): O=C(NCC1CC1)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: OTXLFSPDMMOUQM-CZIWCDLHSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.43, ALogP 5.63, HBA 2, HBD 2, PSA 54.12, QED 0.57
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(C(=O)OC(C)(C)C)CC2)O3)cc1
InChIKey: ARCRNYQMLWYKRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.75, ALogP 6.08, HBA 6, HBD 0, PSA 93.22, QED 0.4
Compound (SMILES): CNc1nc2cc(CC[C@H]3O[C@@H](n4cc(-n5cccn5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)ccc2s1
InChIKey: RWVFVRACFNJPQZ-TWSMVNEUSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.56, ALogP 3.08, HBA 11, HBD 3, PSA 128.93, QED 0.33
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1NCC(C)C(=O)N3)CCC2
InChIKey: ITTYEDHGQJPMFI-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human CREBBP by alpha screen assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 422.53, ALogP 3.27, HBA 5, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3Cc2ccco2)o1
InChIKey: KONIIWKRLZETBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 2171 nM (pChEMBL 5.659999847412109)
Descriptors: MW 323.31, ALogP 1.98, HBA 8, HBD 1, PSA 112.97, QED 0.61
Compound (SMILES): CC1=C(C(=O)Nc2ccc(-c3nnc[nH]3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: OSFNRQRXYYNBSJ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 524.97, ALogP 5.29, HBA 8, HBD 4, PSA 133.12, QED 0.25
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1ccc(F)cc1
InChIKey: HVTMNQVZQMZNMN-ZDUSSCGKSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 276.31, ALogP 0.78, HBA 3, HBD 3, PSA 83.8, QED 0.73
Compound (SMILES): CN1CC2CC(C1)N2c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O
InChIKey: LEAHRLMYKLBEIB-ZPHNUYGRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 564.53, ALogP 4.86, HBA 6, HBD 0, PSA 57.5, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccncc2)cc1
InChIKey: BPQZRZMRZIBNIC-OWOJBTEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 240.26, ALogP 2.37, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): O=C(NC1CC(O)C1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: VNVHSZQDNMJWGE-STZBCSTISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 414.43, ALogP 4.39, HBA 2, HBD 3, PSA 65.12, QED 0.59
Compound (SMILES): O=S(=O)(NCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1sccc1-c1ccccc1Oc1ccc(O)c(O)c1
InChIKey: VRFBSRORFJOWSY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 677.67, ALogP 6.92, HBA 7, HBD 5, PSA 119.92, QED 0.06
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(CCO)ccn2)c1
InChIKey: DYFNTCXSBCBNGB-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 383.48, ALogP 2.85, HBA 7, HBD 2, PSA 92.93, QED 0.61
Compound (SMILES): CCc1cc(NCCOC)c2ccc(OCc3cncc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1
InChIKey: VSCBJLILFITEKB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 469.55, ALogP 4.35, HBA 8, HBD 3, PSA 123.86, QED 0.27
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: DHCKIFBNEHPVAG-DHIUTWEWSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.62, ALogP 1.88, HBA 4, HBD 6, PSA 163.19, QED 0.11
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIKey: FHFDVRHANUQCAV-MDYKADOQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 869.04, ALogP 5.99, HBA 11, HBD 3, PSA 179.04, QED 0.08
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCC[C@@H]1CO
InChIKey: BHPKQGABHHHVGC-IIDMSEBBSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 428.45, ALogP 4.73, HBA 2, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): CCCNc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: ASCYGERTCOYYRX-ZECSIRQKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.56, ALogP 3.3, HBA 8, HBD 4, PSA 122.11, QED 0.34
Compound (SMILES): CNc1ccc2ccc(OCc3nc(-n4ccc5c(N)ncnc54)cs3)cc2n1.O=C(O)C(F)(F)F
InChIKey: LUBATKCDODVAOR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 403.47, ALogP 3.63, HBA 9, HBD 2, PSA 103.77, QED 0.46
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)C(=O)N1
InChIKey: YPNFRFJAXYABQW-PSWDXXOQSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 678.77, ALogP 0.61, HBA 9, HBD 3, PSA 174.53, QED 0.29
Compound (SMILES): CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5nc(Cl)nc6[nH]ccc56)CC4)C3)cc2)CC1
InChIKey: QFCRIUPWCMVQHW-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 522.1, ALogP 4.21, HBA 6, HBD 2, PSA 80.39, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSSC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC1=O
InChIKey: GZXDJCHURZNMKE-JROJWFROSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2594.99
Compound (SMILES): NC(=O)c1ccc2c(n1)CC[C@@H]2Oc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIKey: RLUZVVRUGJAAHE-HNNXBMFYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.86, ALogP 3.74, HBA 5, HBD 2, PSA 102.51, QED 0.68
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2)c1)c1cc(-c2ccco2)on1
InChIKey: QVCIEXALCZGVFJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Compound Profiling Methods: Strains expressing SCD1 or SCD5 as the sole desaturase, the human SCD1 and SCD5 genes were used to evaluate inhibition of SCD1/SCD5 using reduced growth as a surrogate for SCD inhibition. These yeast strains express human SCD1 or SCD5 from a plasmid harbored in a strain in which the yeast OLE1 gene is deleted.All compound profiling experiments were performed using the same basic protocol. Yeast were cultured using standard techniques in complete synthetic media lacking uracil and containing yeast nitrogen base supplemented with 2% (w/v) glucose (SD-Ura) Starter cultures were inoculated in 3 mL SD-Ura media containing 0.01% tween and 0.2 mM palmitoleic and oleic acid. Cultures were incubated overnight in a 30° C. shaker incubator (225 rpm). Saturated morning cultures were centrifuged, washed in SD-Ura media lacking TWEEN-20 and fatty acids, and then diluted 1:20 in fresh SD-Ura media also lacking TWEEN-20 and fatty acids. Cells were grown for 6 h to an  (optical density) of 0.4-0.8 at 30° C. with shaking.Compound stocks (10 mM in 100% DMSO) were arrayed into 384-round well, v-bottom polypropylene plates and diluted according to indicated dilution factors. Compound administration was performed in two separate steps. First, 15 μL of SD-Ura was dispensed into clear 384-well assay plates using a MULTIDROP Combi reagent dispenser. The diluted compound stock plates were then applied to the assay plates using an automated workstation (Perkin Elmer JANUS) outfitted with a 384-pin tool containing slotted pins that deliver 100 nL of compound. The cultures described above were centrifuged and washed with media lacking TWEEN-20 or oleic and palmitoleic acids. Cultures were then resuspended at a 2-fold concentrated  of 0.02 (final  of 0.0.01) in SD-Ura. 15 μL of diluted culture was then dispensed into the pinned assay plate to achieve 30 μL of the 1× culture (0.01) and a top drug concentration of 33.3 μM.After yeast delivery, assay plates were incubated under humidified conditions at 30° C. for 40 h. Yeast growth was monitored by reading the  of each well using a microplate reader (Perkin Elmer EnVision). Data were analyzed as follows. Raw data were processed by background subtracting and converting values to a percent of the nontreated condition for that strain [(EXP-0.035)/(DMSO-0.035)×100%].
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 402.33, ALogP 4.45, HBA 6, HBD 1, PSA 86.09, QED 0.53
Compound (SMILES): C=CS(=O)(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
InChIKey: GWXJIIOOBAFDHM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal GST-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQSGFRKME-EDANS as fluorogenic substrate preincubated for 10 mins followed by compound addition and measured after 1 hr by FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 455.62, ALogP 4.85, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)[C@@H](N)Cc2cc[nH]n2)CC4)n1
InChIKey: HNGKLVKSSLWVOJ-INIZCTEOSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 515.41, ALogP 2.17, HBA 6, HBD 4, PSA 137.72, QED 0.31
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: LQSBLCJRMGSWBZ-XVJUZEHKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 642.8, ALogP 7.39, HBA 5, HBD 5, PSA 127.34, QED 0.05
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1
InChIKey: YVGYDPFKZQBIRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 588.52, ALogP 5.73, HBA 8, HBD 2, PSA 76.63, QED 0.34
Compound (SMILES): NCc1n[nH]c(=O)c2ccc(-c3ccccc3)cc12
InChIKey: PSGBTNLDNVZJQT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 co-complexed with MEP50 in absence of MTA using biotin labelled histone H4 peptide (1 to15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 251.29, ALogP 2.05, HBA 3, HBD 2, PSA 71.77, QED 0.73
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)Nc2c(Cl)cccc2Cl)cc1F
InChIKey: FJLNJARTWBJCRG-QBFSEMIESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 466.3, ALogP 5.47, HBA 5, HBD 3, PSA 111.45, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)ccn2)CCO1
InChIKey: TYVNRYNDGBHRFK-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.66, ALogP 2.67, HBA 8, HBD 3, PSA 124.1, QED 0.48
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4C[C@@H]5[C@H](C4)C5(F)F)cc(C4CC4)n3)c2)COC1
InChIKey: HARMEFNCQHNBGL-SZPZYZBQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.58, ALogP 3.55, HBA 7, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): Clc1cccc(-c2c[nH]c3ncnc(NCC4CC4)c23)c1
InChIKey: AFBCNAMQWNEPEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.78, ALogP 4.1, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CN(c1ncnc2[nH]c3cccc(Cl)c3c12)C1CCCN(CCC#N)C1
InChIKey: ISPMRSQITGIATG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 8042 nM (pChEMBL 5.090000152587891)
Descriptors: MW 368.87, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.76
Compound (SMILES): Cn1cnc2ncn(Cc3nn([C@H]4C[C@H](Oc5cccc(Cl)c5)C4)c(=O)o3)c(=O)c21
InChIKey: ZXZGHARNRVRJPP-MQMHXKEQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay: The IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 20 minutes at room temperature prior to adding agonist. Following this incubation, about an EC50 concentration of cinnamaldehyde (75 uM for human TRPA1 and 45 uM for rat TRPA1) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 428.84, ALogP 1.76, HBA 10, HBD 0, PSA 109.97, QED 0.48
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)O)s1
InChIKey: MVIOXXJJRFAADN-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Binding affinity to castor beans ricin toxin A subunit assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 306000 nM (pChEMBL 3.509999990463257)
Descriptors: MW 232.3, ALogP 3.68, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): Cc1nnc2c(NC3CCN(C)CC3)nc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12
InChIKey: YLZNMKRRKIBZCE-PMACEKPBSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.54, ALogP 1.18, HBA 8, HBD 2, PSA 107.76, QED 0.6
Compound (SMILES): O=C(NCc1csc(/C(=N/O)Nc2cccc(Br)c2)c1)Nc1ccc(Cl)cc1
InChIKey: PIFCKWRZWHDYEJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 479.79, ALogP 5.73, HBA 4, HBD 4, PSA 85.75, QED 0.16
Compound (SMILES): CN(OC1CCC1)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: NDGIFWHJCACRQE-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 403.87, ALogP 3.21, HBA 4, HBD 2, PSA 90.56, QED 0.77
Compound (SMILES): CCn1cc(CCN(C)C)c2c(O)cccc21
InChIKey: PYJYLPCOHTVELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Modulation of human 5HT2A expressed in HEK293T cells co-transfected with Galphaq-RLuc8, Ggamma1-GFP2 and Gbeta1 assessed as dissociation of Galphaq from Ggamma1 preincubated for 1 hr followed by addition of coelenterazine 400a substrate and measured after 15 mins by BRET assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 232.33, ALogP 2.47, HBA 3, HBD 1, PSA 28.4, QED 0.88
Compound (SMILES): CN(C)C(=O)c1cc(-c2ccco2)c(C(F)(F)F)cc1N
InChIKey: YYMRNRWWYMXSSE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.26, ALogP 3.25, HBA 3, HBD 1, PSA 59.47, QED 0.87
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(C)c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
InChIKey: VGBZVXNIRCSRBK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.66, ALogP 4.37, HBA 8, HBD 2, PSA 121.36, QED 0.47
Compound (SMILES): COc1ncc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIKey: YPKNBUJEWGTHBY-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.51, ALogP 1.63, HBA 7, HBD 1, PSA 104.73, QED 0.69
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(NS(N)(=O)=O)C3)cc2)nc2c1COC2
InChIKey: GHOXHELCXNTDLD-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 561.67, ALogP 3.96, HBA 9, HBD 3, PSA 155.49, QED 0.35
Compound (SMILES): C[C@H](CO)Nc1ncc(Cl)c(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1
InChIKey: SYWNALRLVNLCOC-KZULUSFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 462.34, ALogP 3.56, HBA 7, HBD 3, PSA 103.51, QED 0.5
Compound (SMILES): COc1ccc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)c(=O)c2c1
InChIKey: LSTZFVZYKCSNKC-BPNWFJGMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.53, ALogP 4.12, HBA 5, HBD 1, PSA 71.77, QED 0.7
Compound (SMILES): COC1=C[C@]2(C[C@H]3CN(C(C)=O)[C@@H](Cc4ccccc4)CN3C2=O)OC1=O
InChIKey: FIFJQKCGFISZSC-FTRWYGJKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 370.41, ALogP 0.89, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): N#Cc1ccc2[nH]cc(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c2c1
InChIKey: MLJHRILGJLEDEZ-BRJLIKDPSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.84, ALogP 3.38, HBA 3, HBD 4, PSA 99.85, QED 0.32
Compound (SMILES): CN(C(=O)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)C1COCC1O
InChIKey: BCCGAZMCXVCEDO-NESVHPRHSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.5, ALogP 4.15, HBA 3, HBD 3, PSA 77.59, QED 0.52
Compound (SMILES): CCOc1ccc(-n2ccnc2SCC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: FNQRCSWVLMXTJE-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 387.89, ALogP 4.66, HBA 5, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)n[nH]c2cc1-c1cc(C)nc(C)c1
InChIKey: DQHZVYXUICCCKG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.46, ALogP 2.64, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): O=C1CN(Cc2ccc(OCCCN3CCCCC3)cc2)C(=O)CN1
InChIKey: LDRSNHNNGTWEET-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 345.44, ALogP 1.4, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): Cc1cn([C@@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: GluN2A-containing NMDA receptor (Ca2+ influx) assay (EC50)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
InChIKey: JMHXMMZKUIJPRC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 548.73, ALogP 3.65, HBA 6, HBD 2, PSA 115.89, QED 0.55
Compound (SMILES): Cc1ncc(S(=O)(=O)NC(=O)NC/C=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)s1
InChIKey: QTIXZSCAKYBOJX-VGOFMYFVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.47, ALogP 4.41, HBA 7, HBD 2, PSA 105.98, QED 0.5
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: YQGVUJVQAVLSJD-SQJDFVELSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1195.99
Compound (SMILES): Cn1cc([C@H](Nc2cc(-c3ccc4ocnc4c3)c3nccnc3c2)c2cnnn2C)cn1
InChIKey: PCKUPHLXKMMWRJ-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 437.47, ALogP 3.5, HBA 10, HBD 1, PSA 112.37, QED 0.44
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
InChIKey: PHVGAEJTLZFYTO-UQIPPQJZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 516.62, ALogP 4.3, HBA 8, HBD 2, PSA 97.54, QED 0.52
Compound (SMILES): COC(=O)CNC(=O)CN(Cc1cn(CCCOc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)S3)nn1)C(=O)CCCCCn1cc(CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: AKEGTHWMJFJHBL-ZRVUYJCFSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) binding to HIV gp120 by surface plasmon resonance analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3155.7
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cccc12)N[C@H]1CCNC1=O
InChIKey: GBBSMTYNZFPQFR-KRWDZBQOSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 383.4, ALogP 3.05, HBA 2, HBD 3, PSA 73.99, QED 0.63
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2ccnn12
InChIKey: QQUWWVHIAJFQDD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 509.59, ALogP 1.25, HBA 8, HBD 1, PSA 105.48, QED 0.5
Compound (SMILES): CC(C)(CNc1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: TZTREUMGTASECC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 323.48, ALogP 3.69, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)c2ccc(CS(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(N2CCOCC2)c1
InChIKey: MURNBMYDDCVCBD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 498.65, ALogP 3.4, HBA 7, HBD 1, PSA 91.84, QED 0.65
Compound (SMILES): Br.Br.c1ncc(CC2CCNCC2)[nH]1
InChIKey: YGNJPNRDGXJQJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: PDSP Secondary Binding target: HRH3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 0.6296 nM (pChEMBL 9.199999809265137)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: RRORRKQNFQOYKZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 530.7, ALogP 3.37, HBA 8, HBD 4, PSA 136.55, QED 0.41
Compound (SMILES): CNc1ccc2ccc(OCc3cc(-n4ccc5c(N)ncnc54)n[nH]3)cc2n1.O=C(O)C(F)(F)F
InChIKey: HSYBYOARODOXNZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 386.42, ALogP 2.89, HBA 8, HBD 3, PSA 119.56, QED 0.42
Compound (SMILES): CCc1c(OCC(=O)NO)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: YYEDTFUEIMFSSB-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.34, ALogP 2.12, HBA 5, HBD 2, PSA 88.77, QED 0.51
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1)C(C)C)C(=O)OCC
InChIKey: SIBWDPMYVXQULW-XHDSLABCSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 539.58, ALogP 1.72, HBA 7, HBD 3, PSA 139.9, QED 0.31
Compound (SMILES): Cc1cccc(C)c1-c1ccc(-c2nnn[nH]2)s1
InChIKey: OTPYAAFQKXVBPG-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Binding affinity to castor beans ricin toxin A subunit assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 599000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 256.33, ALogP 3.21, HBA 4, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BDUMPWXYBZWXTO-YGEZULPYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.39, ALogP -2.48, HBA 8, HBD 5, PSA 168.41, QED 0.38
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2cc(N)ccc2n1
InChIKey: RQMIBFPKBYLPDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.47, ALogP 5.01, HBA 5, HBD 2, PSA 76.72, QED 0.48
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1cccc(OCCN(CC)CC)c1)c1ccccc1
InChIKey: FGBLCSIQEVUSML-DQSJHHFOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 415.58, ALogP 6.48, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4cc(Cl)cc(Cl)c4)sc(=S)n3c2c1
InChIKey: OJAQIEGIKRWSDJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.35, ALogP 4.92, HBA 7, HBD 2, PSA 92.67, QED 0.32
Compound (SMILES): COc1nc(-c2cccnc2)cc(-c2ccc(F)cc2)c1C#N
InChIKey: VPXCKZMCPSGYQU-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 305.31, ALogP 3.83, HBA 4, HBD 0, PSA 58.8, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)NCCCN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: FXPJXSGYDSEBFL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 592.74, ALogP 5.59, HBA 7, HBD 2, PSA 110.59, QED 0.24
Compound (SMILES): CC(CO)NC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: QTUSJBMMBBNGFI-SEXOOFBPSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 418.42, ALogP 4.61, HBA 3, HBD 3, PSA 74.35, QED 0.57
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCSCC1
InChIKey: OYZLPHGMHRLNSZ-LLVKDONJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.49, ALogP 1.61, HBA 7, HBD 2, PSA 95.91, QED 0.84
Compound (SMILES): CC(C)CNc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: WQWJYCUSYLZSRV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 4.14, HBA 6, HBD 2, PSA 100.11, QED 0.44
Compound (SMILES): O=C1CC(C(=O)Nc2nncs2)CC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIKey: YEDPMJLAIYZGIG-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 519.97, ALogP 4.32, HBA 10, HBD 3, PSA 134.4, QED 0.36
Compound (SMILES): O=C(C(CNC1COC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: IVITVQPOHPKAEK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.6, ALogP 1.37, HBA 7, HBD 1, PSA 97.41, QED 0.56
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC(C)(F)C1
InChIKey: RRARAFFPHWNLBX-QGZVFWFLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 543.57, ALogP 4.61, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): COc1cccc(-c2c(C#N)c3c(N)nc(C)nc3n2C)c1C
InChIKey: HMPUCAWWQYICEQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.36, ALogP 2.71, HBA 6, HBD 1, PSA 89.75, QED 0.79
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: CIBPIVAQARQOML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.62, ALogP 4.86, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@H]1C(=O)NC[C@@H]1O
InChIKey: CTXLPYZCBOVVQK-OXJNMPFZSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.39, ALogP 2.16, HBA 3, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): COc1cccc(Cn2ccc3cnc(Nc4cnn(CCCCCCC(=O)NO)c4)nc32)c1
InChIKey: YZXHJTBXNJUQCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 209.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.54, ALogP 3.88, HBA 9, HBD 3, PSA 119.12, QED 0.17
Compound (SMILES): O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc2ccccc2s1
InChIKey: KNIDTDNXYIDWRH-MHWRWJLKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.52, ALogP 5.86, HBA 6, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ccc(F)c(F)c3)nn12
InChIKey: YTRHNCWCCGYIBN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 280.26, ALogP 1.85, HBA 5, HBD 1, PSA 63.05, QED 0.78