lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1cccc2ccccc12
InChIKey: IMMPVEVTYIWCQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 253.27, ALogP 1.53, HBA 4, HBD 2, PSA 83.56, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N(C)CCN(C)C)cc(F)c3OC)nc2N1C1CCCC1
InChIKey: ADQBUUNKOJUXAE-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 499.64, ALogP 3.87, HBA 8, HBD 1, PSA 77.07, QED 0.56
Compound (SMILES): Nc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: UMKAJWYFDMGBQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-Scopolamine from human M3 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 552.14, ALogP 5.31, HBA 5, HBD 1, PSA 83.71, QED 0.42
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: LXJXNIGBPQQFEM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.3, ALogP 2.5, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): COc1cncc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: DVFXOEHQMBKVMQ-JCNLHEQBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 398.51, ALogP 2.81, HBA 8, HBD 4, PSA 104.22, QED 0.59
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCCc2ccc(F)c(F)c2)cn1
InChIKey: MAYANWMRWIKWNP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.39, ALogP 3.26, HBA 4, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): COc1c(Cl)cccc1Nc1c(-c2ccncc2F)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIKey: FUTIIZXUOUTWPZ-UONOGXRCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 486.93, ALogP 4.25, HBA 6, HBD 3, PSA 97.5, QED 0.48
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccnn3C)cc(-c3nncs3)c12
InChIKey: PEORRAZTORWRRT-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) mediated catalytic activity in mouse HT-22 cells assessed as reduction in cGMP-PDE activity at 3 ug incubated with [3H]-cGMP for 10 mins by radiotracer assay
Measurement: EC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 391.44, ALogP 3.79, HBA 8, HBD 0, PSA 74.31, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CC(O)CO)CC5)cc4)cc3)c2)cn1
InChIKey: VTCVQDXYKBBWOZ-MMNUTDDKSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 667.86, ALogP 3.8, HBA 10, HBD 4, PSA 142, QED 0.18
Compound (SMILES): COc1ccc(C(F)(F)F)cc1OCc1nccc(OC2CCN(Cc3nc4sc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: IKCNJCIEFLKPNX-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 633.65, ALogP 5.02, HBA 11, HBD 1, PSA 121.06, QED 0.24
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)Cc4cccc(F)c4)nc3)n2)cn1
InChIKey: PTILHKRNSUZRKU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.58, ALogP 4.26, HBA 7, HBD 0, PSA 80.04, QED 0.35
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: QPERNSYLRSDPEY-OMFGOHCGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-FDPPLHSpTA from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1210.3
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1cccc(Br)c1
InChIKey: SVOCSYGYRRBJRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 282.1, ALogP 1.14, HBA 4, HBD 2, PSA 83.56, QED 0.88
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2N2CCC3(CCN(C)C3)C2)c(Cl)c1Cl
InChIKey: ALEHVHFDNQESCR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta N-terminal domain (unknown origin) by ITC method
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 450.37, ALogP 3.51, HBA 4, HBD 3, PSA 94.46, QED 0.66
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2F)s1)C(=O)O
InChIKey: HMOZKMQLAHKYPR-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 308.33, ALogP 1.7, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: KQSZEIUAFDIEMS-FMMOKUFVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells co-expressing CRE-Luc assessed as increase in intracellular cAMP accumulation in presence of 2% HSA by luciferase based assay
Measurement: EC50 = 0.07483 nM (pChEMBL 10.130000114440918)
Descriptors: MW 3368.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: URDCDYRXTAOERG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 505.45, ALogP 3.99, HBA 6, HBD 2, PSA 119.97, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=S)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: QGDPDCRKNPZQHV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 656.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 603.75, ALogP 2.41, HBA 10, HBD 2, PSA 111.22, QED 0.4
Compound (SMILES): COc1cc(-c2ccc3cc(OCCCCCC(=O)NO)ccc3n2)cc(OC)c1OC
InChIKey: QPTPYIONUCBQKO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorometric assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.5, ALogP 4.37, HBA 7, HBD 2, PSA 99.14, QED 0.26
Compound (SMILES): COc1csc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1
InChIKey: PECOFTRYKFNRPW-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 2.38, HBA 5, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): O=C(CCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: MBEGJIDEVMKRIQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.48, ALogP 4.21, HBA 6, HBD 3, PSA 105.58, QED 0.22
Compound (SMILES): Cc1ccc(-c2c(N)c(=O)[nH]c3cc(Cl)cnc23)c2cn[nH]c12
InChIKey: KENFZWKMRJBHFM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.76, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C(=O)OC(C)C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: SKMHXGMZPNIFBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 667.75, ALogP 5.28, HBA 12, HBD 3, PSA 147.25, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3Cl)c2cc1OC.Cl
InChIKey: JJVSNTNEKLBDGP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: GOSKAGBBCZLSSL-BGWNEDDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 534.66, ALogP 3.04, HBA 10, HBD 5, PSA 139.71, QED 0.19
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccncc3)cc12
InChIKey: RYBZDTCUIMEXCK-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 424.5, ALogP 2.97, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CN(C)C(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: AANHYGUVHYPZSD-IYBDPMFKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 532.65, ALogP 2.14, HBA 10, HBD 1, PSA 126.73, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCN2C(=N)N([C@@H](CCCNC(=N)N)CN3C(=N)NC[C@@H]3CCCNC(=N)N)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: FCAJUDAPHIUQSA-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat cortical membrane DOR assessed as inhibition constant incubated for 2.5 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 733.01, ALogP -0.45, HBA 7, HBD 13, PSA 301.32, QED 0.05
Compound (SMILES): CCc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: YGOCCUUFARUERJ-QWHCGFSZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.42, ALogP 3, HBA 7, HBD 1, PSA 99.73, QED 0.65
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5nccnc45)cn2)C3)cn1
InChIKey: KXNVIKWPZANXQH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 140.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.51, ALogP 3.56, HBA 7, HBD 0, PSA 67.27, QED 0.49
Compound (SMILES): CN(C)c1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: COZPNRXVDFBHEC-IRJFHVNHSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 410.57, ALogP 3.47, HBA 7, HBD 4, PSA 85.34, QED 0.58
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cccc5ccnn45)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: CGIFIRFCWNVWER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR M766_A767Ins ASV mutant in patient-derived human LXF 2478 cells by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 452.45, ALogP 3.21, HBA 8, HBD 0, PSA 94.1, QED 0.39
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1OCCCCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: WCKAGHJNLYFISF-QRJWCXHQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-pentazocine from human Sigma 2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 739.14, ALogP 14.39, HBA 4, HBD 2, PSA 58.92, QED 0.09
Compound (SMILES): CNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: DMCSLIYMOKVFJB-UHFFFAOYSA-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 60 mins by PamQuinase assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 385.43, ALogP 4.03, HBA 4, HBD 3, PSA 88.05, QED 0.5
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCc2ccc3c(n2)NCCC3)C1
InChIKey: GRSDFJKIPSSZCC-QPPBQGQZSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.57, ALogP 4.17, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1
InChIKey: HWRSQSDFIALNAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.88, ALogP 3.15, HBA 6, HBD 3, PSA 127.07, QED 0.61
Compound (SMILES): COc1ccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)c(OC)c1
InChIKey: KHQLQVMMTUUHEG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 598.15, ALogP 6.19, HBA 7, HBD 1, PSA 97.83, QED 0.26
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O)Nc1nc2ccccc2s1
InChIKey: MJJXJUPQHWMPFM-DHDCSXOGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 11390 nM (pChEMBL 4.940000057220459)
Descriptors: MW 411.46, ALogP 3.68, HBA 7, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3cccc4ccccc34)[nH]2)cc1
InChIKey: FPPLHJIGHXZJDD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 427.51, ALogP 3.8, HBA 4, HBD 4, PSA 98.91, QED 0.25
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: HXQKMTBLAFPCAI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 425.58, ALogP 4.85, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)O)c2)c1)Nc1cccc2ccccc12
InChIKey: CIIITOLQEORRCW-UHFFFAOYSA-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 60 mins by PamQuinase assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.38, ALogP 4.37, HBA 4, HBD 3, PSA 96.25, QED 0.5
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCCN1C1CCNCC1
InChIKey: XWFQPTXKHAFDIE-WLNXZIBISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 565.12, ALogP 4.18, HBA 8, HBD 3, PSA 122.54, QED 0.47
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccc(F)cc2F)C1
InChIKey: QNJXMXHJRKLTHY-GINXKRCJSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 699.66, ALogP 5.14, HBA 6, HBD 3, PSA 136.48, QED 0.23
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3cc(Br)ccc13)CCCCC(=O)N2
InChIKey: NWADOKYVMWUNII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 145.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 592.54, ALogP 5.73, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1Cc2cn(S(C)(=O)=O)nc2C1
InChIKey: HLIFHFWESZWUOJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.48, ALogP 0.54, HBA 9, HBD 2, PSA 151.19, QED 0.61
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG tagged full length human recombinant HDAC2 (1 to 488 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): Cc1nc2ccccn2c1C(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c1C
InChIKey: NSBUMPXFVGHTNK-NAHYFOQLSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.63, ALogP 5.96, HBA 5, HBD 4, PSA 120.39, QED 0.19
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)C1CCCO1
InChIKey: WRSFDZDQRBKDBF-VODQUUCNSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 516.57, ALogP 4.87, HBA 4, HBD 4, PSA 112.32, QED 0.35
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(OCCO)cc1)CC1CC1
InChIKey: NKMIRBFLDMLQBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)-mediated LIMK1 phosphorylation using cofilin as substrate by RapidFire assay
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 480.59, ALogP 3.91, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CCc1nc(-c2cccc(NC(=O)c3cccc(O)c3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: XUGXQXZREYOOCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 441.49, ALogP 4.62, HBA 5, HBD 4, PSA 120, QED 0.35
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NCc1ccccc1
InChIKey: ONQOIJAMBNKYRN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 515.57, ALogP 5.09, HBA 7, HBD 2, PSA 97.62, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(O)O)cc3)ccnc2n1
InChIKey: OMZZUXIAISGIOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.28, ALogP 3.11, HBA 5, HBD 2, PSA 101.77, QED 0.68
Compound (SMILES): COc1ccc(C=Nn2c(S)nnc2-c2cnn(-c3ccc(S(C)(=O)=O)cc3)c2C)cc1OC
InChIKey: OOTXQYMRZHCTQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild-type EGFR by Kinase-Glo assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 498.59, ALogP 3.03, HBA 11, HBD 1, PSA 113.49, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)s1
InChIKey: CNUJFGLWGBZYKI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.38, ALogP 7.53, HBA 5, HBD 1, PSA 72.56, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: XZIHLFLJIXWGGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 138.8 nM (pChEMBL 6.860000133514404)
Descriptors: MW 350.11
Compound (SMILES): C[C@@H]1CN(Cc2ccc(CC(=O)CNO)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: PHBUZSRHEMGYBM-OPAMFIHVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 480.57, ALogP 1.8, HBA 9, HBD 3, PSA 125.37, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(C)(C)O4)cc2)CC1
InChIKey: UMPGONJBPWXYOA-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 436.56, ALogP 3.42, HBA 7, HBD 1, PSA 73.83, QED 0.79
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cccc(CO)c4)CC3)C2)C1
InChIKey: SKTWJAAIKABPPB-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Modulatory activity at M3 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.57, ALogP 3.51, HBA 6, HBD 1, PSA 69.14, QED 0.72
Compound (SMILES): CCCCCCCCNC(=O)Cc1nnn[nH]1
InChIKey: RKUOWBKABANAGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 239.32, ALogP 1.22, HBA 4, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): O=c1oc2ccccc2n1C1CCOC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: HLUMANKIQLSHFB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.47, ALogP 3.98, HBA 5, HBD 0, PSA 47.61, QED 0.69
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Br)s1)C(=O)O
InChIKey: OIZGVWCCODTFEH-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.24, ALogP 2.32, HBA 4, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): COc1cc(Cl)ccc1Nc1c(C#N)cnc2cc(OCCON3CCN(C)CC3)c(OC)cc12
InChIKey: OVKGBRLWNGRLPY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL1 H396P mutant (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(-c4nccs4)cc3)c2-c2ccccc2)cc1
InChIKey: PYNVLLIRGQPWQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 516.61, ALogP 4.95, HBA 7, HBD 3, PSA 132, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2cnn(C)c2)cnc1N)C(=O)OCc1ccccc1
InChIKey: DZYPSNOZEINPLB-IBGZPJMESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.47, ALogP 2.56, HBA 7, HBD 2, PSA 112.13, QED 0.58
Compound (SMILES): CCn1nc(C)c(S(=O)(=O)N2CC=C(c3c([C@H](C)n4nc(-c5cc(O)cc(F)c5)c5c(N)ncnc54)oc(=O)c4ccccc34)CC2)c1C
InChIKey: BWCVBYBELCMIIG-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 684.75, ALogP 4.95, HBA 12, HBD 2, PSA 175.26, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3n2CCC3)cc1
InChIKey: DMYBNMDWDFVNQY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 5.49, HBA 5, HBD 2, PSA 99.24, QED 0.34
Compound (SMILES): CC#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)cc2n1C
InChIKey: LXKDWERIJGQSHI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 4478 nM (pChEMBL 5.349999904632568)
Descriptors: MW 527.59, ALogP 5.22, HBA 8, HBD 1, PSA 113.22, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3c(NC)nccn23)cc1
InChIKey: RVJNDIWPYMJYSZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 518.58, ALogP 5.43, HBA 7, HBD 3, PSA 123.64, QED 0.24
Compound (SMILES): FC1(F)CC2(CCN(Cc3ccc(Cn4nnc5c(Sc6nc7ccccc7o6)ncnc54)cc3)CC2)C1
InChIKey: PMLSLKNTUXUOMQ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.61, ALogP 5.57, HBA 9, HBD 0, PSA 85.76, QED 0.26
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)c6ccoc56)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: BVWXHQKZYHUFNA-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 593.11, ALogP 6.01, HBA 9, HBD 1, PSA 102.85, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1
InChIKey: VJLBINVSPXOBRS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 197.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 570.69, ALogP 7.13, HBA 7, HBD 4, PSA 130.4, QED 0.08
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)NCc1ccc(C)o1)CO2
InChIKey: NDYSTYVXAJRDEF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 315.37, ALogP 2.85, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): OC1CCN(C(=S)SSC(=S)N2CCC(O)CC2)CC1
InChIKey: RCFVRNOIEOWNPQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 83140 nM (pChEMBL 4.079999923706055)
Descriptors: MW 352.57, ALogP 1.85, HBA 6, HBD 2, PSA 46.94, QED 0.51
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C#CC(C)C
InChIKey: RHTOVKCGZYPVDF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.41, ALogP 3.5, HBA 4, HBD 3, PSA 100.45, QED 0.44
Compound (SMILES): CNC[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)C[C@H]1CCCN1C(=O)c1cncc2ccccc12
InChIKey: GXPQYYAGECLWNZ-DHIUTWEWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin)
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 479.02, ALogP 4.17, HBA 4, HBD 1, PSA 65.54, QED 0.53
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LSEIKNXGXBGTBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 2128 nM (pChEMBL 5.670000076293945)
Descriptors: MW 400.45, ALogP 4.13, HBA 3, HBD 1, PSA 70.08, QED 0.79
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12.O=C(O)/C=C/C(=O)O
InChIKey: BOXUYVBYBMEUMT-WLHGVMLRSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated for 15 mins and measured after 60 mins by Z-LYTE screening
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: LSPBXQNSJVZPJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 514.79, ALogP 8.12, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): CSCC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIKey: FAYSHZVDWADZMD-NRFANRHFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 555.71, ALogP 3.97, HBA 9, HBD 2, PSA 123.05, QED 0.3
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC#N)CC2
InChIKey: LWOBQJUOSOZZLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 458.52, ALogP 3.08, HBA 8, HBD 1, PSA 119.29, QED 0.58
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: PDHLSHPRWHXZMR-LBPRGKRZSA-N
Target: Pantetheinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0K8
Assay: Inhibition of recombinant mouse vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 337.45, ALogP 1.36, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: KMBQFOHQXYQBES-STQMWFEESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 342.38, ALogP 1.91, HBA 7, HBD 2, PSA 76.37, QED 0.75
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIKey: SYPSQPSGJSOJEB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin) using FAM-cAMP as substrate preincubated with compound for compound for 15 mins followed by substrate addition and measured after 30 mins by Envision multilabel reader analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 456.47, ALogP 5.33, HBA 6, HBD 2, PSA 89.13, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: CZIXUCMMVCUBJI-BRJLIKDPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 494.43, ALogP 4.7, HBA 5, HBD 2, PSA 101.62, QED 0.28
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(-n2cc(C(=O)O)cn2)nc1)c1ccccc1
InChIKey: SNFQSLFMEQNCCC-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5meC DNA as substrate by FP assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 378.43, ALogP 3.48, HBA 5, HBD 2, PSA 97.11, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Nc2cnn(-c3cccc(C(=O)Nc4cnn(C5CCNCC5)c4)c3)c2)c1C.Cl
InChIKey: JLGOOAWUPZMRGU-UHFFFAOYSA-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 60 mins by PamQuinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.59, ALogP 4.51, HBA 7, HBD 4, PSA 117.9, QED 0.31
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(CC2(CN(C)C)COC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AMRHVLAZEHSNAB-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 625.71, ALogP 4.3, HBA 11, HBD 2, PSA 135.77, QED 0.26
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCOC3)c2)c1)Nc1cccc2ccccc12
InChIKey: UVRSNNJDYXGXEA-UHFFFAOYSA-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 60 mins by PamQuinase assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 455.52, ALogP 4.44, HBA 5, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N([C@H](C)c2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: BAZGDIOJCKGDHH-RHDWJPPYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP extracted from Escherichia coli Rosetta (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 532.61, ALogP 5.07, HBA 3, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): O=C(Nc1cnn(-c2ccncc2)c1)Nc1cccc2ccccc12
InChIKey: ABQBYQVWIPMFHJ-UHFFFAOYSA-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 60 mins by PamQuinase assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 2, PSA 71.84, QED 0.6
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)N(Cc1cc(C(=O)O)c(C)o1)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: TYAIOCWIALECKT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 497.5, ALogP 4.06, HBA 7, HBD 2, PSA 139.65, QED 0.45
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)ccc3OCCO)nc2N1C(C)C
InChIKey: RBQDZIRGRMWJLF-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.64, ALogP 2.7, HBA 9, HBD 2, PSA 97.3, QED 0.54
Compound (SMILES): Fc1cccc(CSc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCc2c[nH]cn2)c1
InChIKey: LHGJYFZOZCFDAV-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured at 2.5 to 20 hrs by TR-FRET LANCE assay
Measurement: EC50 = 302.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.52, ALogP 4.89, HBA 5, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(F)(F)C5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIKey: YVWHMUHPCLYYMM-LQJZCPKCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 644.77, ALogP 5.4, HBA 8, HBD 3, PSA 118.53, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)C(C)(C)N(Cc3ccc(S(N)(=O)=O)c(F)c3)C2=S)cc1
InChIKey: WLXPGRDLERQSJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 3.68, HBA 4, HBD 1, PSA 83.71, QED 0.7
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: NLJZRFBMZSIDNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey CV-1 cells using fluorescein-TRAP220/DRIP-2 peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.47, ALogP 5.29, HBA 6, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): O=C(NO)C(CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: OVBNRNWAAOTGNL-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.43, ALogP 2.58, HBA 3, HBD 4, PSA 94.22, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccccc2F)C1
InChIKey: FXPFXZKIMKDOPZ-GINXKRCJSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 681.67, ALogP 5, HBA 6, HBD 3, PSA 136.48, QED 0.3