lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc(C2CCC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: KQTSSBYQEVVXID-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 569.68, ALogP 7.79, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): CCC(C(=O)Nc1cc(NC2COC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: UTXXSGBNRJTWJC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells assessed as dissociation constant
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.62, ALogP 5.52, HBA 7, HBD 2, PSA 81.07, QED 0.29
Compound (SMILES): C#CCOc1c(CN2CCCCC2)cc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: CZGPGJGGQHEQFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant BuChE (unknown origin) using BTCI as substrate preincubated for 30 mins followed by substrate addition by TECAN multiplate reader analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 403.48, ALogP 4.47, HBA 5, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCCO3)c2)c1)Nc1cccc2ccccc12
InChIKey: ROXHEJMLZLSKLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 455.52, ALogP 4.58, HBA 5, HBD 3, PSA 97.28, QED 0.4
Compound (SMILES): Cc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cn1
InChIKey: ZRUUOJLAESSGSM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 488.6, ALogP 4.26, HBA 8, HBD 0, PSA 75.86, QED 0.37
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: XJYGXVZHLKJDMU-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.54, ALogP 2.9, HBA 7, HBD 1, PSA 79.52, QED 0.63
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: JUMXBRHFDXULAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 407.45, ALogP 3.81, HBA 6, HBD 1, PSA 77.85, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNCc2cccc(c2)CNCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)[C@@H](C)O
InChIKey: BDZZOYZERDXNHR-LOXPWSRZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to recombinant human MDMX (1 to 137 residues) assessed as dissociation constant incubated for 4 hrs by fluorescence polarization assay
Measurement: Kd = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 2224.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(N)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: BCJQKHSFJICNSX-NPBSHTHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 329.7 nM (pChEMBL 6.480000019073486)
Descriptors: MW 498.62, ALogP 4.16, HBA 6, HBD 1, PSA 74.02, QED 0.37
Compound (SMILES): CCCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: LEANDZSQZPXMNZ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 276.34, ALogP 3.36, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CHHWWKMJOARNHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.68
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cc(F)ccc2C)n1
InChIKey: ZGJBXIRLSDRIJN-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.39, ALogP 2.89, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)c2nccn12
InChIKey: FTVQHQKWHIIDKY-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 374.44, ALogP 4.48, HBA 5, HBD 1, PSA 65.44, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: SGLDSCCAIPBGDB-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.88, ALogP 4.61, HBA 5, HBD 2, PSA 118.41, QED 0.42
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1ccc2c(c1)[C@@]1(C)C[C@@](C)(N2)[C@H](O)CO1)Cc1nnn(C)n1
InChIKey: ZSFCSVBUTUAFEQ-YWKICRBNSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 620.78, ALogP 3.19, HBA 10, HBD 3, PSA 137.74, QED 0.32
Compound (SMILES): Cc1ccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)c(C)c1
InChIKey: RNPBFWOAZVLPOG-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 566.15, ALogP 6.79, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4c(F)cccc43)C(=O)N2C2CC2)cc1
InChIKey: PIDWFNMATOMHLU-RJVDGOOFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase II catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 340.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 458.5, ALogP 2.56, HBA 6, HBD 2, PSA 121.93, QED 0.68
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: TUFHFNQQSCIPKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membrane incubated for 2 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 858.93, ALogP 9.64, HBA 7, HBD 3, PSA 126.7, QED 0.06
Compound (SMILES): CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: CEUILOOLSJTSTF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 487.6, ALogP 2.97, HBA 5, HBD 3, PSA 93.78, QED 0.36
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: RJDAEIBUOZRBAH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 505.53, ALogP 4.8, HBA 5, HBD 2, PSA 104.81, QED 0.38
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GSVNMIDBHNQQHA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (142 to 552 residues)(unknown origin)
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 359.86, ALogP 4.32, HBA 5, HBD 1, PSA 69.54, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
InChIKey: CFKDUEIETGGIRT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR d746-750/T790M/C797S mutant using poly[Glu:Tyr] (4:1) as substrate incubated for 120 mins in presence of [gamma33P]-ATP by Radiometric hotspot kinase assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](C)c2cccc(C(F)(F)F)c2)n1
InChIKey: SWNZIAZATRNKOF-GFCCVEGCSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.4, ALogP 4.02, HBA 5, HBD 2, PSA 75.6, QED 0.69
Compound (SMILES): O=C(NC1CC(c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-TZKIBNSLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2ccc(OCCO)cc2o1
InChIKey: XACHEDBWDVSWRJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.47, ALogP 3.59, HBA 6, HBD 2, PSA 105.84, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ACKCQHJNVGJWFC-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 425.47, ALogP 4.21, HBA 5, HBD 2, PSA 118.41, QED 0.43
Compound (SMILES): CN(CCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIKey: PJPASQWPOFLGOR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 15 mins by MST analysis
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 878.15, ALogP 9.53, HBA 3, HBD 0, PSA 35.79, QED 0.06
Compound (SMILES): O=c1c(NCCc2cccc(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: SMNYRHJGQPPNBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(CC2CCNC2)C1
InChIKey: KSVIHZLSTDDEOU-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 465.94, ALogP 3.45, HBA 6, HBD 2, PSA 100.36, QED 0.58
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cn([C@H]2C[C@H](C)N(C)C2)nc1F
InChIKey: PACLARCEDXXYFE-HKUYNNGSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 581.68, ALogP 3.87, HBA 12, HBD 1, PSA 132.95, QED 0.31
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: VJSILPDRRIUKOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in human MCF7 cells by ELISA method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 373.37, ALogP 4.78, HBA 4, HBD 3, PSA 112.95, QED 0.35
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: RJLOQAAMVAKYPN-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.32, ALogP 4.92, HBA 4, HBD 2, PSA 99.06, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(C#N)cs2)c1
InChIKey: GVPKJKJHQRQCLK-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 321.38, ALogP 2.24, HBA 5, HBD 2, PSA 99.06, QED 0.9
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1OCCCCn1ccnc1[N+](=O)[O-]
InChIKey: OSAIELIBVSOHIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 576.01, ALogP 5.97, HBA 11, HBD 1, PSA 139.35, QED 0.1
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc(Br)c2)c1
InChIKey: OQTFUBVKYZTEIG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 349.19, ALogP 3.19, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): N/C(=N\O)c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIKey: IXRXSNWNNPQCSW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 288.28, ALogP 2.56, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): CNCCCC(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: IBITZCBSGNRLIH-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 370.84, ALogP 4, HBA 5, HBD 2, PSA 80.05, QED 0.61
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(NC(=O)CCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: FPAMAYZOCNUDOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.53, ALogP 4.67, HBA 6, HBD 4, PSA 133.17, QED 0.18
Compound (SMILES): c1ccc(CCN(CCc2ccc3nc[nH]c3c2)CC2CCC2)cc1
InChIKey: UHRDFAQPOWDZAK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 333.48, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): CCn1nc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1C
InChIKey: RNCRRFDHODBLRY-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 322.39, ALogP 1.84, HBA 5, HBD 2, PSA 93.09, QED 0.88
Compound (SMILES): CN(C)C(=O)c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: ZUFHZMHKCFCIHV-JRFCFUNGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 507.64, ALogP 4.71, HBA 5, HBD 1, PSA 74.35, QED 0.41
Compound (SMILES): COc1cccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncn2)c1
InChIKey: OOZGSJJFLBJACU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 656.72, ALogP 5.22, HBA 9, HBD 2, PSA 129.23, QED 0.22
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3ccc(C(C)(C)C)cc3OC2)cc1C(=O)O
InChIKey: BRDVISXCUYQNJY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (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 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.44, ALogP 4.02, HBA 4, HBD 1, PSA 79.98, QED 0.86
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3cc(F)c(-c4ccc5occc5c4)cc3F)sc3c2CCOC3)cc1
InChIKey: CPJNAAOZENTIMJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 559.59, ALogP 6.73, HBA 5, HBD 2, PSA 88.77, QED 0.23
Compound (SMILES): COc1ccc(CNC(=O)Cc2nnn[nH]2)cc1
InChIKey: AJUCDCOYCQYURJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 247.26, ALogP 0.07, HBA 5, HBD 2, PSA 92.79, QED 0.78
Compound (SMILES): COc1ccccc1-c1csc(NC(=O)CNC(=O)c2ccc(N)cc2)n1
InChIKey: YNOIJGZJJZDLIA-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 382.45, ALogP 2.77, HBA 6, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): C#CCn1c(C)nc2c(c(C(N)=O)c(N)n2-c2c(C)ccc(O)c2C)c1=O
InChIKey: UYEACHJTZVQKSP-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human PKMYT1 incubated for15 mins by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 365.39, ALogP 1.13, HBA 7, HBD 3, PSA 129.16, QED 0.6
Compound (SMILES): CCC[C@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: ZHCMXOFGOLWOIZ-KJXAQDMKSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 520.63, ALogP 2.65, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): CCCCCCNC(=O)Cc1nnn[nH]1
InChIKey: ZZQCXWIHUUHCNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 211.27, ALogP 0.44, HBA 4, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCN4CCOCC4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: GQDKZFUQFANLCS-FEVNIDIWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 545.73, ALogP 3.16, HBA 8, HBD 2, PSA 75.01, QED 0.53
Compound (SMILES): COCc1ncc2c(-c3nc4cc(F)c(OCCOC(=O)Nc5cc(F)cc(C#N)c5)cc4s3)cc(C)cc2n1
InChIKey: SYFWOAOHPRIRTJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 561.57, ALogP 6.14, HBA 9, HBD 1, PSA 119.25, QED 0.22
Compound (SMILES): COc1c(Cl)cccc1Nc1c(-c2ccncn2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIKey: XWEUJDXELZOKRW-UONOGXRCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.93, ALogP 3.51, HBA 7, HBD 3, PSA 110.39, QED 0.51
Compound (SMILES): COc1cnc(N)nc1-n1ncc2ccc(C#CCN(C)C)cc21
InChIKey: RQAXUHSWMWRUIK-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 322.37, ALogP 1.32, HBA 7, HBD 1, PSA 82.09, QED 0.73
Compound (SMILES): COc1cc2c(cc1OCCOCCOCCOCCN1C(=O)/C(=C\c3cc(Br)c(O)c(Br)c3)c3cc(I)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2
InChIKey: FUBHOOJRZDHVKQ-QRQIAZFYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to His-tagged LC3B (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1012.56
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)s1)N1CC2(CCOCC2)C1
InChIKey: WYGCHXOLCWRBFY-NSHDSACASA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.42, ALogP 0.97, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): O=c1nc2n(c3cccc(Br)c13)-c1ccc(C3CCNCC3)cc1C21CCCCC1
InChIKey: XOQWRBWSBRLBOR-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 464.41, ALogP 5.18, HBA 4, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)c2nn(CC(=O)Nc3ccccc3OC)c3ccccc23)c1
InChIKey: RJTWJUVAOSCIAG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(F)c3)ncc2C2CCNCC2)CC1
InChIKey: IFWPNDAZDVUBDH-SAABIXHNSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.49, ALogP 3.54, HBA 6, HBD 4, PSA 82.1, QED 0.63
Compound (SMILES): O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)N2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cn1
InChIKey: GOCHKYLDCUYFSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 532.61, ALogP 3.53, HBA 9, HBD 0, PSA 102.16, QED 0.33
Compound (SMILES): CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CN1CCC(COc2ccc(C(=O)O)cc2Cl)CC1
InChIKey: MMGOEXPJNGHGBX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 552.98, ALogP 7.01, HBA 6, HBD 1, PSA 85.03, QED 0.31
Compound (SMILES): CSCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: VRSBVOMZFKGBGC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 294.38, ALogP 2.92, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(CC)c2ccccc2)n1
InChIKey: BEQIFWRJKCTZMQ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.39, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): CC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(C(F)(F)F)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIKey: JQZTTZCSMAAZOP-KYJUHHDHSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 625.74, ALogP 5.06, HBA 7, HBD 3, PSA 103.95, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NC1(C(=O)N[C@@H]2CC(=O)c3ccccc3N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1
InChIKey: YDTAZUGGIZWHTK-LJQANCHMSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2 (unknown origin)
Measurement: IC50 > 75.5 nM (pChEMBL 7.122000217437744)
Descriptors: MW 599.53, ALogP 5.39, HBA 5, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): COC(=O)CN1CCN(CCn2c(CCc3ccc(OCCCN(C)C)cc3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: VAWPWBYWGGNXHJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 602.78, ALogP 4.21, HBA 10, HBD 0, PSA 89.1, QED 0.16
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc4ccccc4n3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: LWYZWPRDDRKZDT-MXVIHJGJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 432.57, ALogP 4.29, HBA 7, HBD 3, PSA 86.2, QED 0.55
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: JCOKKDHJGAGVML-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.33, ALogP 3.77, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3c(F)cc(-c4ccc5occc5c4)cc3F)sc3c2CCOC3)cc1
InChIKey: WRKPDLDPXLQGCS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 559.59, ALogP 6.73, HBA 5, HBD 2, PSA 88.77, QED 0.23
Compound (SMILES): Cn1ncnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: PGYHSJKDECUGFN-JRFCFUNGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.64, ALogP 4.81, HBA 7, HBD 1, PSA 84.75, QED 0.34
Compound (SMILES): Cc1nn([C@H]2C[C@H](C)N(C)C2)cc1-c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1OC(C)C
InChIKey: SLLTYDHMZCFPRI-RXVVDRJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 577.72, ALogP 4.04, HBA 12, HBD 1, PSA 132.95, QED 0.31
Compound (SMILES): Cc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: BPOKMWDYEYURFB-JAHAZDFLSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CES1 using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 424.22, ALogP 3.88, HBA 4, HBD 2, PSA 78.76, QED 0.3
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cn1
InChIKey: XDWABLGMKLWZGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 504.6, ALogP 3.96, HBA 9, HBD 0, PSA 85.09, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1C[C@H]2C[C@@H]1CN2C
InChIKey: CORSDGPCOHNHIF-XQQPTAJKSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 604.76, ALogP 5.11, HBA 7, HBD 3, PSA 116.63, QED 0.29
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)C1=CCCOC1
InChIKey: GARVVIMHZFYBOI-SNNLMFDCSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells 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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.58, ALogP 5.04, HBA 4, HBD 4, PSA 112.32, QED 0.34
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCCC(=O)N2
InChIKey: NSZCWYLGAKODJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 513.65, ALogP 4.97, HBA 8, HBD 2, PSA 87.55, QED 0.39
Compound (SMILES): Cc1cccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)c1
InChIKey: DKBURLDKHVCHIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 340.81, ALogP 3.64, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C3CCCCC3)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: WZTKTSZWDZTVCX-WSXZHTKLSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 579.14, ALogP 6.95, HBA 7, HBD 2, PSA 109.97, QED 0.25
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6cnn(C)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IBIMSKHQTPWFDV-DGYRSLSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 606.72, ALogP 4.56, HBA 8, HBD 1, PSA 94.92, QED 0.3
Compound (SMILES): Cc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c(C)c1
InChIKey: FAMGHFZPTVZIJX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 566.15, ALogP 6.79, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): Cn1cc(-c2cccnc2)nc(-c2cc(Cl)ccc2F)c1=O
InChIKey: XSDADMMGDVOZRL-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human N-terminal GST-tagged TGFbetaR2 (190 to end residues) expressed in baculovirus infected Sf9 insect cells using MPB peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.74, ALogP 3.3, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: WZTVESCHCJQWCI-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 598.03, ALogP 7.29, HBA 7, HBD 1, PSA 99.61, QED 0.19
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: ZAVNTTMYVOAAMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.27, ALogP 1.84, HBA 5, HBD 1, PSA 82.28, QED 0.92
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: HISHHLNMCDZOEZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 532.03, ALogP 4.57, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): CC(C)(O)c1csc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: UEQDMRORTGYNTM-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in human Whole blood cells assessed as inhibition of LPS-induced IL-1beta secretion pretreated for 1 hr followed by LPS stimulation measured after 18 hrs by HTRF analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C#N
InChIKey: AVDOTNJRJLVJBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 528.62, ALogP 4.44, HBA 9, HBD 0, PSA 95.99, QED 0.32
Compound (SMILES): CC(C)Cc1nc2c(NC(=O)C(O)CO)cccc2c(=O)[nH]1
InChIKey: DBVLHTXRIZDBLF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 305.33, ALogP 0.41, HBA 5, HBD 4, PSA 115.31, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCNC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: NRNFMSHPXZTFPT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 58010 nM (pChEMBL 4.239999771118164)
Descriptors: MW 429.53, ALogP 5.96, HBA 2, HBD 3, PSA 70.23, QED 0.27
Compound (SMILES): Fc1cccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1F
InChIKey: NUKHKABNIQCRGH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 419.44, ALogP 4.55, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: BHEYGEFDTNPBCS-IRJOAOCJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 758.99, ALogP 2.73, HBA 7, HBD 6, PSA 161.16, QED 0.1
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3cccc(Br)c3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: DDLJCODXSDFJEJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): CN(C)Cc1cn(-c2ccc3c(c2)n(C)c(=O)n3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O.Cl
InChIKey: XINMBWQHGSWQKE-VEIFNGETSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 513.52, ALogP 2.81, HBA 8, HBD 0, PSA 74.17, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: MZGDUGISZJLNPJ-KBKYJPHKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 3121 nM (pChEMBL 5.510000228881836)
Descriptors: MW 556.87, ALogP 4.95, HBA 5, HBD 2, PSA 101.62, QED 0.24
Compound (SMILES): CN(C(=O)c1cc2c3c(c(N)nc2cc1F)COC3)[C@@H]1CCN(c2ccc(C#N)cc2)C1
InChIKey: SAMILRZCLVNDTL-MRXNPFEDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 431.47, ALogP 3.21, HBA 6, HBD 1, PSA 95.48, QED 0.68
Compound (SMILES): Nc1cc(Nc2cnnc(-c3cc(Cl)ccc3F)c2)ccn1
InChIKey: ZHDSFXFVHOSTMV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human A549 cells assessed as reduction in TGF-beta1 induced SMAD2 phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.74, ALogP 3.66, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(OC(F)(F)F)cc2Cl)c1
InChIKey: YDYAGTKDTRUADX-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 554.85, ALogP 6.1, HBA 6, HBD 1, PSA 94.59, QED 0.37
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O)C(=O)O
InChIKey: ZSGOHVBQHOCPMG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged recombinant truncated human PHD2 (181 to 426 residues) extracted from Escherichia coli BL21 DE3 cells using HIF-1alpha CODD/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.42, ALogP 1.39, HBA 8, HBD 3, PSA 130.75, QED 0.57
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1
InChIKey: CNPHZIMJRVISOG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 544.66, ALogP 3.39, HBA 7, HBD 3, PSA 127.76, QED 0.26
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OC3CCC(N4CCC(c5ccc6c(c5)C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1
InChIKey: REWQNZSDAWZOAS-XUOPMQFJSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 958.63, ALogP 9.25, HBA 12, HBD 2, PSA 155.92, QED 0.13