lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccc(C(F)(F)F)cc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GUJMLAATDXZWPQ-KXFZGPLWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 2548 nM (pChEMBL 5.590000152587891)
Descriptors: MW 670.73, ALogP 6.85, HBA 6, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N\C(C)=O
InChIKey: PPFGVIYVXGCXRU-ATJXCDBQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 (unknown origin)
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.46, ALogP 2.78, HBA 7, HBD 0, PSA 95.03, QED 0.49
Compound (SMILES): COC(=O)c1cc[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-]
InChIKey: KIPPXHQMHBKWJA-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin) in presence of FBP by Michaelis-menten analysis
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 418.17
Compound (SMILES): CC(C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NOC(C)N3)c2n1
InChIKey: YXUFCPFFFHLSGZ-PZORYLMUSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using Casein as substrate incubated for 120 mins in presence of [gamma-33P]-ATP
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 398.44, ALogP 3.46, HBA 8, HBD 2, PSA 85.07, QED 0.66
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)c4occc24)C3C)n1
InChIKey: DPLVUQNSAMHKIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells measured every 20 sec by automated Patch Clamp method
Measurement: IC50 = 26890 nM (pChEMBL 4.570000171661377)
Descriptors: MW 397.44, ALogP 3.81, HBA 7, HBD 0, PSA 77.05, QED 0.51
Compound (SMILES): COc1cc(-c2cncc3c2CN(C)Cc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: YNAFROCLXSLUGD-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.58, ALogP 3.8, HBA 7, HBD 1, PSA 59.09, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: PPNJCZXAZFRUKX-XCVCLJGOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 assessed as fluorescence of resorufin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.25, ALogP 4.74, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(-c4cccc(O)c4)cc3)ccc2o1
InChIKey: ZOCBXKJZYAYEIU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of N-terminal His-tagged PTPN12 catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 575.64, ALogP 7.57, HBA 5, HBD 2, PSA 108.05, QED 0.19
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cccn1Cc1ccccc1
InChIKey: OFJGBAZAQXHTDU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under tonic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.53, ALogP 4.05, HBA 6, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)CCN(C[C@@H](O)Cn1ccc3ccc(Br)cc31)C2
InChIKey: YRTJMZANBDMCJP-LJQANCHMSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.3, ALogP 3.53, HBA 4, HBD 2, PSA 48.63, QED 0.7
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nnc(Sc4cccc(Cl)c4Cl)s3)CC2)[C@@H]1N
InChIKey: KHRPDZUCNPWUNK-IINYFYTJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length recombinant human SHP2 E76K mutant (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.41, ALogP 4.33, HBA 7, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: NGYCJCKQJNBHTQ-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells measured every 20 sec by automated Patch Clamp method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.41, ALogP 3.07, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)n1
InChIKey: KYPRWKXBFXDXDO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using 7-ethoxy-3-cyanocoumarin as substrate preincubated for 10 mins followed by addition of NADPH generating system measured after 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.62, ALogP 4.65, HBA 9, HBD 0, PSA 102.08, QED 0.4
Compound (SMILES): CC1(N)CCN(c2nnc(-c3cccc4ccccc34)s2)CC1
InChIKey: RHWNTVKJLQEJBF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of full length recombinant human SHP1 (1 to 570 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.45, ALogP 3.68, HBA 5, HBD 1, PSA 55.04, QED 0.78
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)[C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)cc2)c1
InChIKey: FJVMCTGMDSCLDO-TZRPNGNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 632.76, ALogP 5.84, HBA 7, HBD 1, PSA 86.33, QED 0.23
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccc(C)c(C)c6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: AJOHPTLWWGXDQQ-UMQNPBTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 630.79, ALogP 6.45, HBA 6, HBD 1, PSA 77.1, QED 0.23
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(Cl)c4)oc23)[C@H](O)C1
InChIKey: SCTZCTKFQCHPLV-KVKFFWEXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: ITKMEHIIJSOLLY-LUTIACGYSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): O=C1CCC(N2Cc3cc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: PFPPFUYFOLLWSU-GZODMWGESA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(C)=O)cc3)ncc2c1O
InChIKey: SGADLINWZIFEEJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in HEK293T cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 3.57, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3ccc(OC)c(O)c3cn2)cc1
InChIKey: SHZNRLGAMIRVHA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in HEK293T cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): O=C1CCC(N2Cc3ccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: NUDMYJFNODNYCD-JKSFWZLDSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4cc5c(cc4F)OCC(=O)N5)CC3)ccc2o1
InChIKey: SSTHZZKQHBPYAK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.46, ALogP 2.37, HBA 6, HBD 2, PSA 101.04, QED 0.63
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5[nH]c(=O)oc5c4)CC3)ccc2o1
InChIKey: CTQNVZIYOJCTSN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 406.44, ALogP 2.33, HBA 6, HBD 2, PSA 108.71, QED 0.53
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc2o1
InChIKey: PGLJNHLMTSSCBQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.47, ALogP 2.23, HBA 6, HBD 2, PSA 101.04, QED 0.66
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCCc4ccc5c(c4)CC(=O)N5)CC3)ccc2o1
InChIKey: IGUWFHZETYOCNV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.5, ALogP 2.78, HBA 5, HBD 2, PSA 91.81, QED 0.64
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCCc4ccc5c(c4)CCC(=O)N5)CC3)ccc2o1
InChIKey: BFAVOBUSZYBCQN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.52, ALogP 3.17, HBA 5, HBD 2, PSA 91.81, QED 0.62
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5nc6cc(CN(C)[C@H]7CC[C@H](C(=O)O)CC7)cc(C#N)c6o5)c4C)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
InChIKey: ZKZHDUALTZTLCZ-GYIWBFCBSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Induction of PD-L1 internalization in human whole blood incubated for 24 hrs by flow cytometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 798.94, ALogP 7.35, HBA 12, HBD 2, PSA 159.34, QED 0.13
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4cccc5c4CC(=O)N5)CC3)ccc2o1
InChIKey: WBERGRKAGRZTPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.47, ALogP 2.39, HBA 5, HBD 2, PSA 91.81, QED 0.68
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3C3=C[C@@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: QJPRNMFEJIIKQS-JKSFWZLDSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc(C#Cc4cnc5ccc(OCCN6CCOCC6)nn45)c(C)cc3F)cc(C(C)(C)C#N)c2)cn1
InChIKey: PAFIGBIGZBXCGJ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human KI5B-RET kinase in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 646.73, ALogP 4.84, HBA 10, HBD 1, PSA 122.6, QED 0.24
Compound (SMILES): Nc1nc2c3ccccc3nc(-c3cccs3)n2n1
InChIKey: XMSOXVWUIFQNHX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant Adenosine A2b receptor assessed as inhibition constant
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 267.32, ALogP 2.59, HBA 6, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): CCOC(=O)c1nc2ccc(Nc3cc(C)[nH]n3)nn2c1C#Cc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)ccc1C
InChIKey: TUVSRBXOEIFKSG-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human KI5B-RET kinase in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 667.65, ALogP 6.15, HBA 10, HBD 3, PSA 144.12, QED 0.14
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: UNLJYDQMMAMQCI-UAYVXKRGSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: Induction of C-terminal HiBiT tag knocked in SALL4 degradation in human NCCIT cells incubated for 60 mins by Nano-Glo HiBiT lytic reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)c4ccccc4)cc3)ncc2c1O
InChIKey: DRMUCUQFJPKEBX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in HEK293T cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 = 14610 nM (pChEMBL 4.829999923706055)
Descriptors: MW 370.41, ALogP 4.87, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3cccc(Cl)c3Cl)s2)CC1
InChIKey: ACKGGHBSOPOXRJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of full length recombinant human SHP1 (1 to 570 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.35, ALogP 4.31, HBA 6, HBD 1, PSA 55.04, QED 0.87
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RVHGXIUOUJYWPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.91, ALogP 4.68, HBA 6, HBD 2, PSA 113.52, QED 0.35
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIKey: QWJAMOWQBXGZJT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.33, ALogP 5.57, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): O=C(Nc1nccs1)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: XDPHCIQPFYYIAU-DLBZAZTESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.44, ALogP 4.14, HBA 4, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC5)C4=O)nc3)ccn2)cn1
InChIKey: LDFNWQUVEYWFOH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Kinase Activity Assay: c-Kit, PDGFRα, PDGFRβ, FLT-3:Add 5 μL of compound (10% DMSO) at 5 times the final concentration of the reaction to a 384-well plate. Add 10 μL of 2.5×enzyme solution and incubate for 10 minutes at room temperature, then add 10 μL of 2.5×substrate (ATP and peptide substrate, P2 or P22). After incubating at 28° C. for 60 minutes, add 25 μL stop solution to stop the reaction. Read conversion rate data on Caliper EZ Reader II (Caliper Life Sciences). Convert the conversion rate into inhibition rate data (% inhibition rate=(max−sample conversion rate)/(max−min)×100). Where max refers to the conversion rate of the DMSO control, and min refers to the conversion rate of the control without enzyme activity. Draw a curve with compound concentration and inhibition rate on the abscissa and ordinate, use XLFit excel add-in version 4.3.1 software to fit the curve and calculate IC50.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 418.46, ALogP 3.6, HBA 7, HBD 1, PSA 102.24, QED 0.69
Compound (SMILES): C=C(c1ccc(OC)c(OC(F)C(=O)NO)c1)c1cc(C)nc2ccccc12
InChIKey: KTNKYIOGJFVNSI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.39, ALogP 3.79, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cccn1Cc1ccc(Cl)cc1
InChIKey: JCBPCZLSIMXEJR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.98, ALogP 4.7, HBA 6, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIKey: SIJYWJHWIFWIOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by addition of NADPH generating system measured after 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.61, ALogP 4.46, HBA 10, HBD 0, PSA 111.31, QED 0.37
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 overexpressed in CHO cells assessed as protein catalyzed estradiol hydroxylation in living cells by measuring residual activity
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(OCc4ccccc4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: KJBWAUMWFOYFGU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His-tagged PTP1B catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 589.67, ALogP 7.77, HBA 5, HBD 1, PSA 97.05, QED 0.18
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: ULZBOWIQAWWYQH-DLBZAZTESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.5, ALogP 3.69, HBA 5, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn1Cc1ccccc1
InChIKey: VFHNDGOLVRHVGX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.53, ALogP 4.05, HBA 6, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn1-c1ccccc1
InChIKey: WHXWCJIKMPYPQC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.51, ALogP 3.99, HBA 6, HBD 2, PSA 93.09, QED 0.49
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: BUFLGPZTYBJDPG-DLBZAZTESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.42, ALogP 2.25, HBA 4, HBD 2, PSA 92.34, QED 0.86
Compound (SMILES): C[C@@H](OCC#Cc1ccc(C#N)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: LKBWEXJYRWLMSU-OPAMFIHVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using dextromethorphan as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 408.41, ALogP 2.77, HBA 6, HBD 1, PSA 83.96, QED 0.63
Compound (SMILES): C[C@@H](OCC#Cc1ccncc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: QWKPIWHNBUBION-FOIQADDNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using dextromethorphan as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.39, ALogP 2.3, HBA 6, HBD 1, PSA 73.06, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(CN(c3ccc4oc(C(=O)O)cc4c3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: QCGWZCOFOQVDLH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His-tagged PTP1B catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 593.01, ALogP 6.76, HBA 7, HBD 1, PSA 140.19, QED 0.15
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3cccc(-c4ccccc4)c3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: LXXHQPLHWIBAEL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His-tagged PTP1B catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 559.64, ALogP 7.86, HBA 4, HBD 1, PSA 87.82, QED 0.21
Compound (SMILES): CCC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)C(C)(C)CC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: XBODAMOPZJNJDM-VSTPFKKWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells measured after 7 hrs by Bright-glo luciferase assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 914.75, ALogP 4.82, HBA 23, HBD 2, PSA 290.59, QED 0.11
Compound (SMILES): CN(C)C(CNC(=O)NCc1cccc(Cl)c1)c1cccc(F)c1
InChIKey: YQBNYNFEBHSOHX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-Nociceptin from human NOP receptor expressed in CHO-K1 cell membrane assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.84, ALogP 3.58, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCNC(C)(C)C5)cc4)n[nH]c3n2)c1Cl.Cl
InChIKey: JJPRIOJLIKLSHO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 555.47, ALogP 5.39, HBA 7, HBD 3, PSA 104.4, QED 0.29
Compound (SMILES): COc1cc(-c2cncc3c2COCc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: NIOZQSIYXGTSOO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) transfected in human HEK293 cells cotransfected with CAGA reporter encoding luciferase by Dual luciferase reporter gene assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.56, ALogP 4.22, HBA 7, HBD 0, PSA 56.29, QED 0.56
Compound (SMILES): COc1cc(-c2cncc3c2CCOc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: QFFKJPJEWNRMHC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) transfected in human HEK293 cells cotransfected with CAGA reporter encoding luciferase by Dual luciferase reporter gene assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 447.54, ALogP 3.79, HBA 7, HBD 1, PSA 65.08, QED 0.64
Compound (SMILES): C=C(c1ccc(OC)c(OC(C)C(=O)NO)c1)c1cc(C)nc2ccccc12
InChIKey: JHDGREREKKWHSC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 4682 nM (pChEMBL 5.329999923706055)
Descriptors: MW 378.43, ALogP 3.89, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@]2(C)CC3=CC(F)=CC1C3O2
InChIKey: KZNWRBSYSUFFOG-NCKZXCJXSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human ROS1 G2032R mutant preincubated for 5 to 10 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 355.37, ALogP 2.19, HBA 6, HBD 2, PSA 80.55, QED 0.76
Compound (SMILES): CS(=O)(=O)NC(=O)c1cccc(OC[C@@H]2C[C@H]2c2ccccc2)c1
InChIKey: GQXJHFPTZXCOES-RDJZCZTQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.56, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1Cc2cc(Cl)ccc2O1
InChIKey: RRGISKKUYCHQGK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.91, ALogP 3.54, HBA 6, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): COc1cc(-c2cncc3c2COc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: SZCNTLPLQIJHEA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) transfected in human HEK293 cells cotransfected with CAGA reporter encoding luciferase by Dual luciferase reporter gene assay
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 447.54, ALogP 4.09, HBA 7, HBD 0, PSA 56.29, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WDVWOCCWPLOEFK-KXFZGPLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as inhibition of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 602.73, ALogP 5.83, HBA 6, HBD 1, PSA 77.1, QED 0.26
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1-c1ccccc1
InChIKey: OFUQENWYYMZUIS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.3, ALogP 5.51, HBA 6, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): C[C@@H](OCC#Cc1ccc(F)cc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: VLHVBUHBKSAMTB-SPLOXXLWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using dextromethorphan as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 419.38, ALogP 3.18, HBA 5, HBD 1, PSA 60.17, QED 0.49
Compound (SMILES): CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIKey: AHDCCMHJUNWASX-WPWMEQJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His-tagged PTP1B catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 567.67, ALogP 4.17, HBA 8, HBD 1, PSA 101.2, QED 0.34
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3ccc4ccccc4c3)s2)CC1
InChIKey: JGHAMYBRIJUAIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of full length recombinant human SHP1 (1 to 570 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.52, ALogP 4.16, HBA 6, HBD 1, PSA 55.04, QED 0.76
Compound (SMILES): COc1cc(-c2cncc3c2CN(C)Cc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: YNAFROCLXSLUGD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) transfected in human HEK293 cells cotransfected with CAGA reporter encoding luciferase by Dual luciferase reporter gene assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 460.58, ALogP 3.8, HBA 7, HBD 1, PSA 59.09, QED 0.62
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(-c4cccc(O)c4)cc3)ccc2o1
InChIKey: ZOCBXKJZYAYEIU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His-tagged PTP1B catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 575.64, ALogP 7.57, HBA 5, HBD 2, PSA 108.05, QED 0.19
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cccn1Cc1ccccc1
InChIKey: OFJGBAZAQXHTDU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.53, ALogP 4.05, HBA 6, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nnc(Sc4cccc(Cl)c4Cl)s3)CC2)[C@@H]1N
InChIKey: KHRPDZUCNPWUNK-IINYFYTJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant human SHP2 PTPase activity (219 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.41, ALogP 4.33, HBA 7, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)n1
InChIKey: KYPRWKXBFXDXDO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by addition of NADPH generating system measured after 30 mins by fluorescence based assay
Measurement: IC50 < 620 nM (pChEMBL 6.208000183105469)
Descriptors: MW 483.62, ALogP 4.65, HBA 9, HBD 0, PSA 102.08, QED 0.4
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RVHGXIUOUJYWPJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 480.91, ALogP 4.68, HBA 6, HBD 2, PSA 113.52, QED 0.35
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIKey: QWJAMOWQBXGZJT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.33, ALogP 5.57, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): O=C(Nc1nccs1)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: XDPHCIQPFYYIAU-DLBZAZTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.44, ALogP 4.14, HBA 4, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC5)C4=O)nc3)ccn2)cn1
InChIKey: LDFNWQUVEYWFOH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Kinase Activity Assay: c-Kit, PDGFRα, PDGFRβ, FLT-3:Add 5 μL of compound (10% DMSO) at 5 times the final concentration of the reaction to a 384-well plate. Add 10 μL of 2.5×enzyme solution and incubate for 10 minutes at room temperature, then add 10 μL of 2.5×substrate (ATP and peptide substrate, P2 or P22). After incubating at 28° C. for 60 minutes, add 25 μL stop solution to stop the reaction. Read conversion rate data on Caliper EZ Reader II (Caliper Life Sciences). Convert the conversion rate into inhibition rate data (% inhibition rate=(max−sample conversion rate)/(max−min)×100). Where max refers to the conversion rate of the DMSO control, and min refers to the conversion rate of the control without enzyme activity. Draw a curve with compound concentration and inhibition rate on the abscissa and ordinate, use XLFit excel add-in version 4.3.1 software to fit the curve and calculate IC50.
Measurement: IC50 = 2855 nM (pChEMBL 5.539999961853027)
Descriptors: MW 418.46, ALogP 3.6, HBA 7, HBD 1, PSA 102.24, QED 0.69
Compound (SMILES): C=C(c1ccc(OC)c(OC(F)C(=O)NO)c1)c1cc(C)nc2ccccc12
InChIKey: KTNKYIOGJFVNSI-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.39, ALogP 3.79, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIKey: SIJYWJHWIFWIOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using 7-ethoxy-3-cyanocoumarin as substrate preincubated for 10 mins followed by addition of NADPH generating system measured after 30 mins by fluorescence based assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 517.61, ALogP 4.46, HBA 10, HBD 0, PSA 111.31, QED 0.37
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: GZKKJKLQMUSIDJ-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Competitive inhibition of human CYP1B1 overexpressed in CHO cells assessed as protein catalyzed 7-ER O-deethylation by kinetic analysis
Measurement: Ki = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(OCc4ccccc4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: KJBWAUMWFOYFGU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 589.67, ALogP 7.77, HBA 5, HBD 1, PSA 97.05, QED 0.18
Compound (SMILES): C[C@@H](OCC#Cc1ccc(C#N)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: LKBWEXJYRWLMSU-OPAMFIHVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 408.41, ALogP 2.77, HBA 6, HBD 1, PSA 83.96, QED 0.63
Compound (SMILES): C[C@@H](OCC#Cc1ccncc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: QWKPIWHNBUBION-FOIQADDNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.39, ALogP 2.3, HBA 6, HBD 1, PSA 73.06, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(CN(c3ccc4oc(C(=O)O)cc4c3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: QCGWZCOFOQVDLH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 593.01, ALogP 6.76, HBA 7, HBD 1, PSA 140.19, QED 0.15
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3cccc(-c4ccccc4)c3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2o1
InChIKey: LXXHQPLHWIBAEL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 559.64, ALogP 7.86, HBA 4, HBD 1, PSA 87.82, QED 0.21
Compound (SMILES): CCC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)C(C)(C)CC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: XBODAMOPZJNJDM-VSTPFKKWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells measured after 7 hrs by Bright-glo luciferase assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 914.75, ALogP 4.82, HBA 23, HBD 2, PSA 290.59, QED 0.11
Compound (SMILES): CN(C)C(CNC(=O)NCc1cccc(Cl)c1)c1cccc(F)c1
InChIKey: YQBNYNFEBHSOHX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as beta arrestin-2 recruitment
Measurement: EC50 = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.84, ALogP 3.58, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): C=C(c1ccc(OC)c(OC(C)C(=O)NO)c1)c1cc(C)nc2ccccc12
InChIKey: JHDGREREKKWHSC-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 3.89, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1-c1ccccc1
InChIKey: OFUQENWYYMZUIS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.3, ALogP 5.51, HBA 6, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): C[C@@H](OCC#Cc1ccc(F)cc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: VLHVBUHBKSAMTB-SPLOXXLWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 419.38, ALogP 3.18, HBA 5, HBD 1, PSA 60.17, QED 0.49
Compound (SMILES): CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIKey: AHDCCMHJUNWASX-WPWMEQJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 567.67, ALogP 4.17, HBA 8, HBD 1, PSA 101.2, QED 0.34
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(-c4cccc(O)c4)cc3)ccc2o1
InChIKey: ZOCBXKJZYAYEIU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 575.64, ALogP 7.57, HBA 5, HBD 2, PSA 108.05, QED 0.19
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nnc(Sc4cccc(Cl)c4Cl)s3)CC2)[C@@H]1N
InChIKey: KHRPDZUCNPWUNK-IINYFYTJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of full length recombinant human SHP1 (1 to 570 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.41, ALogP 4.33, HBA 7, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): CC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(S(C)(=O)=O)cc5)csc34)CC2)n1
InChIKey: KYPRWKXBFXDXDO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using 7-ethoxy-3-cyanocoumarin as substrate preincubated for 10 mins followed by addition of NADPH generating system measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 483.62, ALogP 4.65, HBA 9, HBD 0, PSA 102.08, QED 0.4
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIKey: QWJAMOWQBXGZJT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 596.33, ALogP 5.57, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): O=C(Nc1nccs1)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: XDPHCIQPFYYIAU-DLBZAZTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.44, ALogP 4.14, HBA 4, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC5)C4=O)nc3)ccn2)cn1
InChIKey: LDFNWQUVEYWFOH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Activity Assay: c-Kit, PDGFRα, PDGFRβ, FLT-3:Add 5 μL of compound (10% DMSO) at 5 times the final concentration of the reaction to a 384-well plate. Add 10 μL of 2.5×enzyme solution and incubate for 10 minutes at room temperature, then add 10 μL of 2.5×substrate (ATP and peptide substrate, P2 or P22). After incubating at 28° C. for 60 minutes, add 25 μL stop solution to stop the reaction. Read conversion rate data on Caliper EZ Reader II (Caliper Life Sciences). Convert the conversion rate into inhibition rate data (% inhibition rate=(max−sample conversion rate)/(max−min)×100). Where max refers to the conversion rate of the DMSO control, and min refers to the conversion rate of the control without enzyme activity. Draw a curve with compound concentration and inhibition rate on the abscissa and ordinate, use XLFit excel add-in version 4.3.1 software to fit the curve and calculate IC50.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 3.6, HBA 7, HBD 1, PSA 102.24, QED 0.69