lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cn1)c1ccc(F)cc1
InChIKey: RNKDKTOGSFYYJE-GFCCVEGCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 372.35, ALogP 5.38, HBA 4, HBD 1, PSA 43.38, QED 0.67
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)s1
InChIKey: XICYELSLHZDWMH-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.55, ALogP 6.01, HBA 6, HBD 2, PSA 96.55, QED 0.26
Compound (SMILES): COc1cccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c12)C(=O)NC4=O
InChIKey: YHQZTINYRCJYRO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 355.35, ALogP 3.85, HBA 3, HBD 3, PSA 86.98, QED 0.4
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)c1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1
InChIKey: ODRDYVLZWQKDRO-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 528.91, ALogP 5.25, HBA 9, HBD 1, PSA 136.93, QED 0.13
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1C1CCc2ccccc21)Nc1nccs1
InChIKey: XNJCTGOTUVINFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 436.52, ALogP 2.91, HBA 9, HBD 1, PSA 102.66, QED 0.38
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CCCCc3cn(CCC(C(=O)N(C)C)(c4ccccc4)c4ccccc4)nn3)CC2)c1
InChIKey: TYQWGVAKEMWBPU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 643.28, ALogP 6.11, HBA 7, HBD 0, PSA 66.73, QED 0.15
Compound (SMILES): COc1ccc2[nH]c(-c3nccc(NCc4cccnc4N(C)S(C)(=O)=O)n3)nc2c1
InChIKey: IDGDNLICEQEGEW-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.5, ALogP 2.43, HBA 8, HBD 2, PSA 125.99, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)c2cnc(O)nc2)CC1
InChIKey: XZEXZSXTGOJGMB-DUXPYHPUSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.36, ALogP 1.5, HBA 7, HBD 1, PSA 105.09, QED 0.75
Compound (SMILES): COCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OCCOC
InChIKey: GQNBYHHYKKDAHG-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 557.53, ALogP 6.14, HBA 7, HBD 2, PSA 100.17, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCN(C5COC5)CC4)c(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: UDCDOVOEOXRTJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 632.12, ALogP 3.49, HBA 11, HBD 4, PSA 151.38, QED 0.18
Compound (SMILES): O=C1NC(NC(CO)C2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWORFRWIDWQHPL-NVNXTCNLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): Cc1ccc2c(-c3ccnc(N[C@H]4CCN(C(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)C4)n3)c(-c3ccccc3)nn2c1
InChIKey: RTLWBOSFRJIHRI-WBYFNBFHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 600.73, ALogP 5.15, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCCc2c[nH]c3ccccc23)nc1Nc1ccc2[nH]nnc2c1
InChIKey: CIQYTRKHDZNHBN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 491.58, ALogP 3.45, HBA 7, HBD 5, PSA 143.72, QED 0.21
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIKey: NTIQXTSTUOUPHM-CUDMKSOSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 433.57, ALogP 5.73, HBA 2, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)c4ncnc(N)c34)ccc2o1
InChIKey: ORSMKBHOQZDCGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 9.52 nM (pChEMBL 8.020000457763672)
Descriptors: MW 663.67, ALogP 2.83, HBA 16, HBD 2, PSA 244.31, QED 0.1
Compound (SMILES): O=C(O)CCc1ccc(COc2cccc3c2CCC3)cc1
InChIKey: AAXSZXAPUBXXPD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 296.37, ALogP 3.77, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)[C@@H](C)C3)n2)sn1
InChIKey: IYCVFSSCAPZAJP-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 343.46, ALogP 2.33, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2cccc3ccccc23)cc1.[I-]
InChIKey: SGVHWFAAIJMRQD-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 348.51, ALogP 5.76, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): CN1CCC(N(CC[C@H](N)C(=O)O)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: VPMANAMZRCDNRH-ZZPIQPOASA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 557.61, ALogP -1.24, HBA 13, HBD 5, PSA 211.11, QED 0.22
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCOc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: ANRCLDWFMUYQBV-HNNXBMFYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence plate reader analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 470.44, ALogP 1.19, HBA 7, HBD 6, PSA 201.13, QED 0.15
Compound (SMILES): Cc1cc(COc2ccc(C)c3c2CCC3)ccc1CCC(=O)O
InChIKey: SHZHZRUZFVLFPV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 324.42, ALogP 4.39, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=Cc1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: HVKTZZYGFQDEST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 222.25, ALogP 3.04, HBA 2, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): Cc1c(COc2ccc(CNCCO)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1F
InChIKey: RHCHOOCMYOABRL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 497.57, ALogP 5.31, HBA 6, HBD 2, PSA 87.4, QED 0.27
Compound (SMILES): COc1ccc(/C=N/N2C(=O)/C(=C/c3ccc(O)cc3)SC2=S)cc1
InChIKey: ALHXLVIOWZFKIU-WJEOPBEZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using D-glucuronate by measuring NADPH consumption by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.46, ALogP 3.64, HBA 6, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3cc(C(F)(F)F)nc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: RGIPQXJFUNOEKQ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 568.55, ALogP 4.31, HBA 8, HBD 2, PSA 136.06, QED 0.36
Compound (SMILES): CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: RONKBVWJPIOCJX-WJOKGBTCSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 727.79, ALogP 6.8, HBA 10, HBD 2, PSA 113.85, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc4c5nncn5c5ccccc5n34)cc2)cc1
InChIKey: MPTGXOUZTUZHFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 by ELISA method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 524.57, ALogP 3.92, HBA 10, HBD 2, PSA 127.81, QED 0.3
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc3onc(C(F)(F)F)c3c2)cc1
InChIKey: WSFOLIHPFZFWMY-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 611.48, ALogP 6.66, HBA 7, HBD 2, PSA 130.25, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: KKYJUKVOEAHVMB-MQHOMQEDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1247.48
Compound (SMILES): Cc1cc(N)c(NC(=O)c2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(F)cccc3F)cc2)cc1C
InChIKey: FBIIQDFFRAVRMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 504.5, ALogP 4.64, HBA 5, HBD 5, PSA 142, QED 0.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: FQPNFZIMPYBJLB-LQOLZVFNSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 2275.68
Compound (SMILES): Brc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: CHSAZNRASVNUPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.37, ALogP 4.97, HBA 6, HBD 1, PSA 50.28, QED 0.56
Compound (SMILES): Cn1c(-c2c[nH]c3cc(C#N)ccc23)nc2ccc(C(=O)N3CCOC(c4ccccc4)C3CO)cc21
InChIKey: BFUYKHPXWBXKQQ-UHFFFAOYSA-N
Target: 2',5'-phosphodiesterase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6L8Q7
Assay: Binding affinity to PDE12 (unknown origin) (17 to 609 residues) assessed as inhibition constant by AMP-glo reagent based assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 491.55, ALogP 4.17, HBA 6, HBD 2, PSA 107.17, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccccn1)cn2CCOCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O.[Na+].[Na+].[Na+].[Na+]
InChIKey: NLLVWVZSCYUBML-UHFFFAOYSA-K
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis Edema factor
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 509.25, ALogP 1.46, HBA 11, HBD 5, PSA 229.44, QED 0.19
Compound (SMILES): O=C(Nc1cccc2ncn(C3(c4ccccc4)CC3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: UKFYKPCROLPWOT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.32, ALogP 5.2, HBA 5, HBD 2, PSA 84.22, QED 0.43
Compound (SMILES): CC(C)C(CNc1nccs1)NCc1cccs1
InChIKey: LHCBVDPTPCOPNQ-UHFFFAOYSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of His-tagged human recombinant GRP78 expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.45, ALogP 3.43, HBA 5, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): CNc1cc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)NCCOCCOCC(=O)NCCCN(C(=O)c1ccc(C)cc1)[C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C
InChIKey: FBFQFPCSZHALAD-IDKUVDLHSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1333.52
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)cc2)cc1)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)cc2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: RJMCMLNRWDKUDB-UHFFFAOYSA-H
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa assessed as substrate hydrolysis measured after 10 mins by chromogenic substrate hydrolysis assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1269.25
Compound (SMILES): N#Cc1cccc(-c2cc(-c3ccn(Cc4ccccc4)c(=O)c3)nc(N)n2)c1
InChIKey: WBPONLNAQHNSFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 14436 nM (pChEMBL 4.840000152587891)
Descriptors: MW 379.42, ALogP 3.47, HBA 6, HBD 1, PSA 97.59, QED 0.59
Compound (SMILES): CC(C)(C)CNCC(O)CNC(=O)C1c2ccccc2-c2ccccc21
InChIKey: JQLLFMPECLTWAW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.48, ALogP 2.91, HBA 3, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C12NNC(Nc1ccc(Cl)cc1)=C2[N+](=O)[O-]
InChIKey: IAQOCDHPBWLMJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 37150 nM (pChEMBL 4.429999828338623)
Descriptors: MW 402.75, ALogP 2.06, HBA 8, HBD 4, PSA 151.47, QED 0.45
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(N(C)C)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: XLTSMXXGRIGBEL-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 554.61, ALogP 3.47, HBA 10, HBD 2, PSA 140.73, QED 0.34
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc(Br)cc5)C4)ncnc3n2)cc1
InChIKey: GEMKHIOGDNIYKW-IBGZPJMESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 505.42, ALogP 4.42, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCc2ccc(F)cc2F)nc1Nc1ccc2[nH]nnc2c1
InChIKey: YPYAYFLUXGAIIO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 474.5, ALogP 3.21, HBA 7, HBD 4, PSA 127.93, QED 0.31
Compound (SMILES): Cn1c(-c2cc3cccc(OCCn4cnnn4)c3n2CC2CC2)nc2cc3c(cc21)CCN(CC(N)CF)C3=O
InChIKey: RFFRJSYCHSXGKZ-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human recombinant PAD4 using TSTGGRQGSHH peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by RapidFire mass spectroscopy analysis
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 557.63, ALogP 2.97, HBA 10, HBD 1, PSA 121.91, QED 0.28
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]ncc3c2)C(=O)N1C
InChIKey: CUXJJQQRHNRQEY-GESOSKEOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 275.4 nM (pChEMBL 6.559999942779541)
Descriptors: MW 355.44, ALogP 2.38, HBA 5, HBD 2, PSA 82.61, QED 0.78
Compound (SMILES): CC(=O)O[C@H]1C[C@H]([C@H](C)[C@@H]2OC(=O)C(C)=C(C)[C@@H]2O)[C@@]2(C)CCC3C(C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@]12O
InChIKey: ZMPYDQCRBKKPKJ-UQBVIEKNSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding affinity to GLUT1 (unknown origin) assessed as dissociation constant at 800 uM by MST assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 546.66, ALogP 1.99, HBA 9, HBD 4, PSA 150.59, QED 0.39
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5cccc(C(N)=O)c5)c4)C3)c2)CC1
InChIKey: BJIMIIIFRGKPQY-DEOSSOPVSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 526.64, ALogP 3.09, HBA 6, HBD 2, PSA 111.87, QED 0.51
Compound (SMILES): Fc1cncc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIKey: CRKVMJHROLSFMV-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 369.48, ALogP 4.16, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): c1ccc(Oc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: AWGKHSNYJZNWGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 348.41, ALogP 3.85, HBA 6, HBD 1, PSA 59.51, QED 0.76
Compound (SMILES): Brc1ccc(CCCCCn2ccnc2)cc1
InChIKey: YHMWXMHSOSJKTO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibiton of Sprague-Dawley rat testicular microsomal suspension CYP17A1 17-alpha hydroxylase activity using radiolabelled progesterone as substrate preincubated for 5 mins followed by enzyme addition incubated for 15 mins in presence of NADPH generating system
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.21, ALogP 4.06, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): CC#CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: PMCATMQBVARCIE-DOZHSWJESA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to N-terminal His-tagged recombinant human AF9 YEATS domain (1 to 138 residues) expressed in Escherichia coli 2(DE3)pLysS cells assessed as dissociation constant by ITC assay
Measurement: Kd = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 1399.57
Compound (SMILES): COc1cccc(Cn2ccc3c(N[C@H]4CCNC4)nc4ccccc4c32)c1.Cl
InChIKey: JKFHMDMMKGVCFL-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.47, ALogP 4.02, HBA 5, HBD 2, PSA 51.11, QED 0.56
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccnc2)s1
InChIKey: SECXXIYHCWELTB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.37, ALogP 2.56, HBA 7, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NCCOc4ccccc4)c23)c1
InChIKey: ZBXCHMZVWHFXOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 476.54, ALogP 6.17, HBA 6, HBD 2, PSA 89.28, QED 0.2
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CKVPYFIWJCSSSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 519.55, ALogP 4.35, HBA 8, HBD 1, PSA 79.82, QED 0.52
Compound (SMILES): Cn1ccc2cc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)cn4)C3)ccc21
InChIKey: RPPMNBXTNNJVSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.42, ALogP 3.81, HBA 4, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): COc1ccc([S+]([O-])/C=C/c2ccccc2C(F)(F)F)nc1
InChIKey: DZCPWIPAJBFKOJ-CMDGGOBGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.33, ALogP 3.89, HBA 3, HBD 0, PSA 45.18, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)c1nccs1)C(=O)Nc1nccs1
InChIKey: VFHNUYZOTZYFCC-QMMMGPOBSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.4, ALogP 1.99, HBA 6, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2coc3ccccc23)s1
InChIKey: JWEBDMUGXMFFFK-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.4, ALogP 3.92, HBA 7, HBD 1, PSA 90.14, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)c1ccnc(-n2ccnc2)n1
InChIKey: VZGAJFFVFHISGY-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 295.3, ALogP 1.92, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3cccc(-c4cc(F)ccc4F)c3[nH]2)COc2ccccc21
InChIKey: PWSXGLQZYNEALE-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin)
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1.[I-]
InChIKey: YSAKKNFNAKENOV-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 392.49, ALogP 6.13, HBA 1, HBD 0, PSA 9.23, QED 0.37
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c4n2)OC[C@@H]2CN(C(=O)/C=C/c4nccc5c4CNCC5)CCN32)C1
InChIKey: JFRSDCDIKVUABD-CWBWBYDPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 806.26, ALogP 5.73, HBA 11, HBD 2, PSA 134.86, QED 0.14
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NCCN)CC1
InChIKey: CMJRQRPLMFOEAW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 536.07, ALogP 4.74, HBA 6, HBD 2, PSA 86.05, QED 0.43
Compound (SMILES): O=C1Nc2ccc(NCc3ccccc3F)cc2/C1=C/c1ccc[nH]1
InChIKey: SUJIXSVULZFYHQ-BOPFTXTBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 333.37, ALogP 4.26, HBA 2, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): COc1ccccc1Nc1cc(Nc2cccc(C)n2)ncc1C(N)=O
InChIKey: GXLRNOIQEDNDKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH1 domain (unknown origin) using FITC-Ahx-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.39, ALogP 3.38, HBA 6, HBD 3, PSA 102.16, QED 0.63
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: JMTMKDYFYPOURD-DJNXLDHESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 557.55, ALogP 3.37, HBA 7, HBD 2, PSA 105.04, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc([C@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)c(F)[nH]2)c(F)n1
InChIKey: YVACZLFZCFGMPP-QGZVFWFLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.89, ALogP 3.33, HBA 9, HBD 2, PSA 133.19, QED 0.36
Compound (SMILES): [O-][n+]1cccc(COc2ccc(Cl)c3ccccc23)c1
InChIKey: DMIYSIJDZGGJSW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.73, ALogP 3.71, HBA 2, HBD 0, PSA 36.17, QED 0.54
Compound (SMILES): CC(=O)N1CCc2cc(Cl)ccc21
InChIKey: KNBHLYGLPSDIFZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 195.65, ALogP 2.25, HBA 1, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: PMJIPRAJBQVSJQ-OQLLNIDSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo4-AM dye based assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 376.49, ALogP 4.73, HBA 4, HBD 4, PSA 97.99, QED 0.33
Compound (SMILES): CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1CC(=O)Nc1cccc(-c4ccccc4)c1)[C@@H]23
InChIKey: GGXMSLDTYAIPHV-JGOFXRRVSA-N
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.65, ALogP 5.66, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): COc1cc(-c2ncnc3[nH]ccc23)cc(OC)c1OC
InChIKey: DFJXNQLHBFEBQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 285.3, ALogP 2.65, HBA 5, HBD 1, PSA 69.26, QED 0.8
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1N[C@@H](C)CC
InChIKey: NXJJLGAELKZJGL-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.59, ALogP 2.78, HBA 10, HBD 3, PSA 143.79, QED 0.4
Compound (SMILES): O[C@@]1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: JYMLITLYJAHKBS-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 539.36, ALogP 4.61, HBA 8, HBD 2, PSA 99.95, QED 0.46
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: MXIKVRCYCKFUND-ZSOIEALJSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSCc2cccc(c2)[S+](C)CCC[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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: CFFWWJLQDARRJX-AAGBFIRHSA-O
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of His-SUMO-tagged wild-type recombinant LSD1 (172 to 833 residues)(unknown origin) expressed in Escherichia coli BL21 (DE3) using methylated peptide substrate incubated for 10 minsby peroxidase-coupled assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 2078.59
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCCCOc3ccccc3)c2)SC1=S
InChIKey: AYPMUMLPLVVIBU-AQTBWJFISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS using L-idose as substrate by NADPH oxidation based absorbance analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.52, ALogP 3.82, HBA 6, HBD 1, PSA 76.07, QED 0.37
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RLTCEYSNDOXWKS-NLPBANIMSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Nc1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1
InChIKey: KREXQADTBVQYEH-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1-375) incubated for 30 mins by ADP Glo enzymatic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.41, ALogP 2.46, HBA 6, HBD 1, PSA 84.58, QED 0.87
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)nc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: VJRLJSCHSNHSPE-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 426.43, ALogP 3.22, HBA 9, HBD 3, PSA 115.8, QED 0.39
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2C(F)(F)F)=C1C
InChIKey: BHMHOVMPEPIMHQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.9, ALogP 5.34, HBA 4, HBD 0, PSA 55.84, QED 0.5
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(F)cc2Cl)o1
InChIKey: DDGOMXRMDQDHAN-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 389.77, ALogP 3.11, HBA 6, HBD 1, PSA 86.48, QED 0.72
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)CCCN(C)C)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: FHSZCQGHWNEQTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 1961.4 nM (pChEMBL 5.710000038146973)
Descriptors: MW 435.58, ALogP 3.93, HBA 7, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(O)c(/C=C/c3cc(O)cc(O)c3)c2)c1
InChIKey: QJCSLWSYRVDGJE-SNAWJCMRSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 349.34, ALogP 4.55, HBA 5, HBD 3, PSA 103.83, QED 0.36
Compound (SMILES): CCCCNc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIKey: OUEGCYAVXIPRPX-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD using BODIPY-uracil as substrate by MST assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 315.37, ALogP 1.66, HBA 4, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: VIKPVGHOLBIANW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 543.56, ALogP -0.41, HBA 9, HBD 4, PSA 194.07, QED 0.23
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccccn5)c4)c3c2)c1
InChIKey: MPEGIMXEDFJRGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 502.53, ALogP 4.87, HBA 6, HBD 3, PSA 129.73, QED 0.31
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4occc4c3)c3ccccc3n2)n1
InChIKey: ZEIZHFLEIZSPPG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.4, ALogP 5.49, HBA 5, HBD 1, PSA 63.84, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)nc2C)ccc1OC
InChIKey: ZQNOKYCWQMVEDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.7, ALogP 4.36, HBA 9, HBD 1, PSA 116.29, QED 0.35
Compound (SMILES): O=C(NC1CCC(N2CCOCC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: IUBQEKUBWGFDHC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 607.7, ALogP 5.87, HBA 8, HBD 2, PSA 97.84, QED 0.38
Compound (SMILES): COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F
InChIKey: RKMUVAANQXYLLV-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 (unknown origin) incubated for 1 hrs in presence of glutathione and glutathione reductase by microplate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.24, ALogP 3.67, HBA 5, HBD 0, PSA 57.23, QED 0.68
Compound (SMILES): Cc1noc(C)c1COc1ccc([N+](=O)[O-])cc1C(=O)NCCc1ccccc1
InChIKey: VGHFYZHLHHBMGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 3.75, HBA 6, HBD 1, PSA 107.5, QED 0.46
Compound (SMILES): COC(=O)c1cccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)c1
InChIKey: DNXZAQUXAXYLAN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 386.46, ALogP 4.36, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2c(c1)OCC2)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: PTNKQWFTZHGXIA-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 503.36, ALogP 5.32, HBA 5, HBD 2, PSA 97.49, QED 0.38
Compound (SMILES): Cc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)CNC4=O
InChIKey: YWURSYWAHIKIMB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 325.37, ALogP 4.51, HBA 1, HBD 3, PSA 60.68, QED 0.39
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(CN4CCNCC4)nc4ccccc4c32)c1
InChIKey: PMEOBWVPBPYQDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.92, ALogP 4.3, HBA 4, HBD 1, PSA 33.09, QED 0.56
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3nnc(C)s3)nc(C)n2)nc1
InChIKey: ZSFSZQSIDDLDOB-HIFRSBDPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 398.49, ALogP 3.14, HBA 9, HBD 1, PSA 94.94, QED 0.62