lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)/C(C#N)=C/c2cccnc2)cc1
InChIKey: QCDJLNXDAHMJRH-CPNJWEJPSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.51, ALogP 4.04, HBA 5, HBD 2, PSA 111.95, QED 0.45
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: IAHJHLBZZOGUAW-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.42, ALogP 2.22, HBA 5, HBD 2, PSA 108.72, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(O)cc2)s1
InChIKey: HRIZCVOQYFNRFK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.81, ALogP 5.03, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)NS(C)(=O)=O)cc1
InChIKey: INQMRODMIGBEGZ-LLVKDONJSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.85, ALogP 2.44, HBA 5, HBD 2, PSA 101.57, 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 1273 nM (pChEMBL 5.889999866485596)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 2901 nM (pChEMBL 5.539999961853027)
Descriptors: MW 630.79, ALogP 6.45, HBA 6, HBD 1, PSA 77.1, QED 0.23
Compound (SMILES): Nc1cccc(-c2n[nH]c3ncc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)c1
InChIKey: QSWOZMQJOSGBIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 30 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 476.95, ALogP 4.72, HBA 6, HBD 3, PSA 126.65, QED 0.25
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 K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader 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: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa 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: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
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: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader 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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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 internalization of PD-L1 (unknown origin) expressed in CHO-K1 cells assessed as reduction in surface PD-L1 expression incubated for 16 hrs by flow cytometry
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
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: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET kinase using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human recombinant Adenosine A2a receptor assessed as inhibition constant
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET kinase using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
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: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader 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: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.41, ALogP 4.87, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): COc1cc(OC)c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1Br
InChIKey: LVUPQWLFHZGWCB-VMPITWQZSA-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 415.2, ALogP 5.38, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: LGZBGDZAGKGAEL-LFYBBSHMSA-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 320.31, ALogP 5, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CMHNHYFPGCADPY-NYYWCZLTSA-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 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): N[C@H]1CC[C@@H](Oc2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC1
InChIKey: SYEYZQUZNVVCNN-BETUJISGSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of wild type N-terminal GST-tagged PIM3 (1 to 326 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 430.48, ALogP 4.38, HBA 6, HBD 2, PSA 90.13, QED 0.63
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3cccc(Cl)c3Cl)s2)CC1
InChIKey: ACKGGHBSOPOXRJ-UHFFFAOYSA-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 375.35, ALogP 4.31, HBA 6, HBD 1, PSA 55.04, QED 0.87
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(C(=O)[C@H]2C[C@@]34C=C[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: JDWFHMHYEZCJSE-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 624.82, ALogP 6.73, HBA 6, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): COc1cc(-c2cncc3c2oc2cc(N4CCN(C)CC4)ccc23)cc(OC)c1OC
InChIKey: HDIQEIXWPQIMAU-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 = 7691 nM (pChEMBL 5.110000133514404)
Descriptors: MW 433.51, ALogP 4.43, HBA 7, HBD 0, PSA 60.2, QED 0.46
Compound (SMILES): O=C1N[C@@H]2C[C@@H](S(=O)(=O)NCCC3CCN(Cc4ccccc4)CC3)[C@@H]2c2c(Cl)cccc21
InChIKey: ZQYWGJNAMZPUPH-CQOQZXRMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.05, ALogP 3.53, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1
InChIKey: CIGSHOOAGYQLFG-JXMROGBWSA-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 304.31, ALogP 5.22, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4F)oc23)[C@H](O)C1
InChIKey: VYWCQNKIILFBLC-BYGPCAPMSA-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 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.43, ALogP 3.31, HBA 6, HBD 3, PSA 113.96, QED 0.44
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (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): CC(C)n1c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2c2c(OCC(F)(F)F)cc(N3CCN(C)CC3)cc21
InChIKey: KMBMYNDPNVGEFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 669.73, ALogP 5.2, HBA 12, HBD 1, PSA 123.3, QED 0.22
Compound (SMILES): COc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NOC(C)(C)N3)c2n1
InChIKey: HYHRGQAQGDRQRW-LLVKDONJSA-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 384.42, ALogP 3.07, HBA 8, HBD 2, PSA 85.07, QED 0.7
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)c4c2OCO4)C3C)n1
InChIKey: KRDWXBKUGPXEAO-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 = 14860 nM (pChEMBL 4.829999923706055)
Descriptors: MW 401.42, ALogP 2.79, HBA 8, HBD 0, PSA 82.37, QED 0.66
Compound (SMILES): COc1ccc(CC(=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)cc1
InChIKey: BCYIWAKEFHRPKV-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 = 634.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 646.78, ALogP 5.77, HBA 7, HBD 1, PSA 86.33, QED 0.22
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6cnn(C)c6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VVZAPRGVMSHNCD-DGYRSLSWSA-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 = 2432 nM (pChEMBL 5.610000133514404)
Descriptors: MW 606.72, ALogP 4.56, HBA 8, HBD 1, PSA 94.92, QED 0.3
Compound (SMILES): C[C@@H]1c2nnc(-c3cccc(C4CC4)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: QRCAELHIVLIENY-CYBMUJFWSA-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 = 17760 nM (pChEMBL 4.75)
Descriptors: MW 377.42, ALogP 3.57, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6cccnc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DTQUNKQNERLUCM-FKAQWWEGSA-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 603.72, ALogP 5.23, HBA 7, HBD 1, PSA 89.99, QED 0.28
Compound (SMILES): NCCCOc1ccncc1NC(=O)c1csc(-c2c(F)cccc2F)n1
InChIKey: PMUBHUYTMZZLML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of wild type N-terminal GST-tagged PIM3 (1 to 326 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 390.42, ALogP 3.46, HBA 6, HBD 2, PSA 90.13, QED 0.6
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 tonic 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 tonic 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): Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
InChIKey: ODXBKEDGMKYXEZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes incubated for 5 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 511.55, ALogP 4.57, HBA 5, HBD 1, PSA 70.47, QED 0.53
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC5)C4=O)nc3)ccn2)cn1
InChIKey: LDFNWQUVEYWFOH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
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 = 3.5 nM (pChEMBL 8.460000038146973)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 3552 nM (pChEMBL 5.449999809265137)
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 tonic 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): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1
InChIKey: FCFFVWVNHNTDDA-RYNAVBMUSA-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 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)csc34)CC2)n1
InChIKey: SIJYWJHWIFWIOX-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 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 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 370.75, ALogP 5.27, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)SC1=S
InChIKey: KQGZFTXNBJGMTQ-IZILLXMLSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpA expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 479.55, ALogP 6.22, HBA 4, HBD 1, PSA 57.61, QED 0.38
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 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 = 11700 nM (pChEMBL 4.929999828338623)
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 tonic 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): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(C)=O)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: UNAZBVQGUMJVAS-SMHPFREUSA-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 = 2918 nM (pChEMBL 5.539999961853027)
Descriptors: MW 540.66, ALogP 4.54, HBA 6, HBD 1, PSA 77.1, QED 0.41
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2ccc(B(O)O)cc2)s1
InChIKey: MKYDHIYMDPCSQA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERR-beta (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.17
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(-c4ccc[nH]4)cc2)C3C)n1
InChIKey: FFJCXUYEZJYVKZ-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 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 404.5, ALogP 3.92, HBA 6, HBD 1, PSA 79.7, QED 0.56
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 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): CCOc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NOC(C)N3)c2n1
InChIKey: DCRALSIMUWCBLG-JHJMLUEUSA-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 384.42, ALogP 3.07, HBA 8, HBD 2, PSA 85.07, QED 0.68
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 tonic 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 tonic 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 using mephenytoin 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 408.41, ALogP 2.77, HBA 6, HBD 1, PSA 83.96, QED 0.63
Compound (SMILES): NC(=O)c1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: WPYKRGQTIZHMKJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Sus scrofa
UniProt: Q6PLK3
Assay: Inhibition of pig brain mitochondrial MAO-B using [14C]PEA as substrate incubated for 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 362.8, ALogP 3.4, HBA 5, HBD 4, PSA 117.34, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)Cc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GVTVCLXFQFQXPW-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 = 502.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 616.76, ALogP 5.76, HBA 6, HBD 1, PSA 77.1, QED 0.24
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIKey: RPSOULLYBGNDMG-YRNVUSSQSA-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 364.36, ALogP 5.4, HBA 3, HBD 0, PSA 35.53, QED 0.49
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)Nc3cccc(F)c3)s2)c1
InChIKey: WRFPLZOEOKRKBB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERR-beta (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 312.37, ALogP 4.39, HBA 3, HBD 2, PSA 55.12, QED 0.7
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(-c2ccsc2)s1
InChIKey: WQUXOJUZXLXVJP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERR-beta (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 301.39, ALogP 4.43, HBA 4, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): C[C@@H](OCC#Cc1ccncc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: QWKPIWHNBUBION-FOIQADDNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 using mephenytoin as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 384.39, ALogP 2.3, HBA 6, HBD 1, PSA 73.06, QED 0.66
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccc(O)c(C(F)(F)F)c3)sc2c1
InChIKey: CLQDUSCQJJJHRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Sus scrofa
UniProt: Q6Q2J0
Assay: Inhibition of pig brain mitochondrial MAO-A using [3H]5-HT as substrate incubated for 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.35, ALogP 4.67, HBA 5, HBD 3, PSA 83.48, QED 0.57
Compound (SMILES): NCCCCOc1ccncc1NC(=O)c1csc(-c2c(F)cccc2F)n1
InChIKey: LEGBCPZPNSHFKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of wild type N-terminal GST-tagged PIM3 (1 to 326 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 404.44, ALogP 3.85, HBA 6, HBD 2, PSA 90.13, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2cccc(B(O)O)c2)s1
InChIKey: CKROIKQTGRZRKF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERR-beta (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 341.17
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 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 = 12300 nM (pChEMBL 4.909999847412109)
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 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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 559.64, ALogP 7.86, HBA 4, HBD 1, PSA 87.82, QED 0.21
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: UTLGMOYCLHFDMX-BYGPCAPMSA-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 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 443.88, ALogP 3.82, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccc(F)cc3C2)c1)N1Cc2ccccc2C1
InChIKey: GWGAOPJLHBNVDO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 402.43, ALogP 3.84, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): Brc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIKey: QGOXZNBUSSHYBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.3, ALogP 3.9, HBA 4, HBD 1, PSA 42.74, QED 0.82
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: Displacement of [3H]-Diprenorphine from human MOR expressed in CHO-K1 cell membrane assessed as inhibition constant
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 349.84, ALogP 3.58, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(C(=O)NO)cc3)c2n1
InChIKey: UCUFEUIAJQOOAA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 317.74, ALogP 1.83, HBA 6, HBD 3, PSA 106.06, QED 0.39
Compound (SMILES): O=C(Nc1cccc(B(O)O)c1)c1ccc(-c2ccc(F)cc2)s1
InChIKey: GGLZXVFSUICILW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERR-beta (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 341.17
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: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 555.47, ALogP 5.39, HBA 7, HBD 3, PSA 104.4, QED 0.29
Compound (SMILES): Cc1cc(=O)c2c(O)cc(O)c([C@H]3CC[N+](C)([O-])C[C@H]3O)c2o1
InChIKey: SNNBQKIGAIBNCY-WDLMNCOISA-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 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 321.33, ALogP 1.31, HBA 6, HBD 3, PSA 113.96, QED 0.54
Compound (SMILES): COc1cc(-c2cncc3c2COCc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: NIOZQSIYXGTSOO-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.56, ALogP 4.22, HBA 7, HBD 0, PSA 56.29, QED 0.56
Compound (SMILES): COc1ccc(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)cc1
InChIKey: JLJCZSVOPAAYBB-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 = 634.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 632.76, ALogP 5.84, HBA 7, HBD 1, PSA 86.33, QED 0.23
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Br)oc23)[C@H](O)C1
InChIKey: XNRKZXBYTWOQJQ-BYGPCAPMSA-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.33, ALogP 3.93, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
InChIKey: YKIJUCSZNLHOPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes incubated for 5 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 527.55, ALogP 4.45, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): COc1ccc2c(ccn2C[C@H](O)CN2CCc3ccccc3C2)c1
InChIKey: MBVMUGJPXQTTTC-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 336.44, ALogP 3.07, HBA 4, HBD 1, PSA 37.63, QED 0.78
Compound (SMILES): COc1cc(-c2cncc3c2CCOc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: QFFKJPJEWNRMHC-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 = 6 nM (pChEMBL 8.220000267028809)
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: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.43, ALogP 3.89, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VLEYAQHELLWVRH-QPJJXVBHSA-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 401.18, ALogP 5.08, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1cc(OC(C)=O)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WAAPQMLXNKNOBY-UXBLZVDNSA-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 364.32, ALogP 4.54, HBA 4, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): COc1cc(OC(=O)c2cccs2)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PEKLHJCHYONPMB-YRNVUSSQSA-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 432.42, ALogP 5.89, HBA 5, HBD 0, PSA 52.6, QED 0.21
Compound (SMILES): C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@]2(C)CC3=CC(F)=CC1C3O2
InChIKey: KZNWRBSYSUFFOG-NCKZXCJXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M/G1202R double mutant preincubated for 5 to 10 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 355.37, ALogP 2.19, HBA 6, HBD 2, PSA 80.55, QED 0.76
Compound (SMILES): C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIKey: JGKFGAXBENDJSP-YQGNQTSOSA-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 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.33, ALogP 4.47, HBA 6, HBD 3, PSA 113.96, QED 0.38
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 tonic 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 tonic 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: 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 = 45 nM (pChEMBL 7.349999904632568)
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: 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 > 10000 nM (pChEMBL 5)
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 tonic 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 using mephenytoin as substrate prewarmed for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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 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 = 8200 nM (pChEMBL 5.090000152587891)
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 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 356.52, ALogP 4.16, HBA 6, HBD 1, PSA 55.04, QED 0.76
Compound (SMILES): O=C(Nc1cnccc1OC1CC2CCC(C1)N2)c1csc(-c2c(F)cccc2F)n1
InChIKey: IVRNZICLBSEICC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of wild type N-terminal GST-tagged PIM3 (1 to 326 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.49, ALogP 4.4, HBA 6, HBD 2, PSA 76.14, QED 0.61