lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: VTAMZSLMINDKQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.23, ALogP 4.45, HBA 4, HBD 1, PSA 39.72, QED 0.83
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: LHJMUCLIXBTWST-FQEVSTJZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 520.9, ALogP 4.11, HBA 5, HBD 4, PSA 120.42, QED 0.37
Compound (SMILES): CCC(CC)c1csc(C(=O)NC[C@@H](N)C(=O)O)n1
InChIKey: MSJFRDNIEFUUCJ-MRVPVSSYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 285.37, ALogP 1.19, HBA 5, HBD 3, PSA 105.31, QED 0.7
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Cl)c1
InChIKey: SZVXAPLAMWLCCP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccc4c(c3)OCO4)c3c(NC(C)c4ccccn4)cccc23)cc1
InChIKey: UANOREPABPJYQF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.59, ALogP 6.19, HBA 7, HBD 1, PSA 89.17, QED 0.29
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5COC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)C5)CCN43)C2=O)C(=O)N1
InChIKey: DGOOGLKGZDROBO-XTWCAYRSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 807.99, ALogP 5.97, HBA 9, HBD 2, PSA 114.89, QED 0.23
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)c2cnccc12
InChIKey: ZNGXIPJYNROFRN-QFIPXVFZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 385.46, ALogP 5.38, HBA 4, HBD 1, PSA 61.03, QED 0.59
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(P(C)(C)=O)c1
InChIKey: LNPTZGVBTWMCGD-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.37, ALogP 5.54, HBA 5, HBD 1, PSA 77.52, QED 0.37
Compound (SMILES): CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c2ccc(O)cc12)c1ccc2scnc2c1
InChIKey: ZEQNNGUVENPVCM-DEOSSOPVSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to monomeric HIV-1 NL4.3 capsid protein assessed as dissociation constant by SPR assay
Measurement: Kd = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 520.56, ALogP 4.69, HBA 5, HBD 3, PSA 98.32, QED 0.29
Compound (SMILES): Cc1nn(-c2ccccc2)cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: NJBUTWBXHWNEGE-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 467.58, ALogP 4.96, HBA 7, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): COc1cncc(-c2cn[nH]c2/C=C/c2ccc(NC(=O)Nc3cc(C(C)(C)C(F)(F)F)on3)c(Cl)c2)c1
InChIKey: DZFGFFOWGLWGDC-GQCTYLIASA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 546.94, ALogP 6.78, HBA 6, HBD 3, PSA 117.96, QED 0.24
Compound (SMILES): COc1cn(Cc2cn(-c3cc(Br)cnc3C#N)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: PHVXLQBVHSJYJU-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 599.24, ALogP 4.07, HBA 11, HBD 0, PSA 129.33, QED 0.29
Compound (SMILES): COC1=C(OC)C(=O)C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O
InChIKey: LXDPPVRPWIGTTK-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.49, ALogP 3.95, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: LMCWPKSAYAYMAO-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 480.33, ALogP 5.26, HBA 5, HBD 2, PSA 118.41, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCCCCCNc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: BUULUTGYNYYXCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed type inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.5, ALogP 7.03, HBA 5, HBD 2, PSA 80.09, QED 0.17
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2cscn2)c1-c1ccccc1
InChIKey: MRDNMLNPOVZTJH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.67, ALogP 4.66, HBA 6, HBD 1, PSA 80.12, QED 0.49
Compound (SMILES): Cc1ccc(-c2cnc3nnc(SCc4ccncc4)n3n2)cc1
InChIKey: OVDCBIABARMHMO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 30 mins by ADP-Glo reagent based analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 334.41, ALogP 3.18, HBA 7, HBD 0, PSA 68.86, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NCc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: HXNTUZCBBYNYCU-ZGELKJLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 100.1 nM (pChEMBL 7)
Descriptors: MW 588.75, ALogP 6.19, HBA 6, HBD 1, PSA 60.03, QED 0.24
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)Nc5cccc(Cl)c5)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIKey: CODMXWLUHMOWCI-OYHNWAKOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 574.54, ALogP 5.49, HBA 8, HBD 4, PSA 131.42, QED 0.31
Compound (SMILES): COc1cc2c(cc1C1=CCNCCC1)N=C(N)C21CCC1
InChIKey: MYVMGPPNOVGMFB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin) measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 297.4, ALogP 2.89, HBA 4, HBD 2, PSA 59.64, QED 0.88
Compound (SMILES): Cc1nnc2sc(C(=O)Nc3ccc(-c4ccnc(F)c4)cc3)c(N)c2c1C
InChIKey: CVMHFNTZSULSAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human recombinant M4 muscarinic acetylcholine receptor assessed as calcium mobilization by FLIPR analysis
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.45, ALogP 4.34, HBA 6, HBD 2, PSA 93.79, QED 0.51
Compound (SMILES): COc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F
InChIKey: PTKRHBXNNDLRPO-OAQYLSRUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 548.55, ALogP 4.64, HBA 11, HBD 1, PSA 111.82, QED 0.31
Compound (SMILES): NC1CCC(Nc2ncc3c(-c4ccnc(NCc5ccsc5)n4)n[nH]c3n2)CC1
InChIKey: PICIXDJXNPDTIP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A in presence of ATP by Kinomescan method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.53, ALogP 3.17, HBA 9, HBD 4, PSA 130.32, QED 0.37
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)CCN(S(C)(=O)=O)C3)n1
InChIKey: RNBVMMWNXSTGCP-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.57, ALogP 4.48, HBA 7, HBD 1, PSA 108.21, QED 0.52
Compound (SMILES): CC[C@H]([C@H]1CC[C@H](C(=O)O)CC1)N(C)c1nc2c(c(N[C@@H](CN3C4CCCC3CC4)c3ccn(C)n3)n1)C[C@H](c1cccc(F)c1)CC2
InChIKey: LJNSEJFNCQDEFE-JBBKUCTDSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Activation of human NPR1 expressed in CHO-K1 cells assessed as increase in cGMP production measured after 30 mins by HTRF assay
Measurement: AC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 657.88, ALogP 6.9, HBA 8, HBD 2, PSA 99.41, QED 0.23
Compound (SMILES): CCCCNC(=O)C(c1ccccc1Br)N(CC(C)CC)C(=O)Cn1cc(-c2ccccc2)nn1
InChIKey: ZZIPXSMPGXQPLU-UHFFFAOYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to full length recombinant human BAG3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 540.51, ALogP 5.24, HBA 5, HBD 1, PSA 80.12, QED 0.32
Compound (SMILES): CCCCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: HGJWLKWZXSAQCN-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.54, ALogP 6.78, HBA 5, HBD 2, PSA 66.76, QED 0.24
Compound (SMILES): Cc1nc(NC(=O)N[C@@H]2CCCC[C@H]2O)ccc1Oc1c[nH]c2ncc(Cl)cc12
InChIKey: GOBKWNPOFYTENA-HUUCEWRRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 20.07 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.88, ALogP 4.14, HBA 5, HBD 4, PSA 112.16, QED 0.51
Compound (SMILES): CC[C@@]12CC=C(C)C(C1)[C@H](c1ccc(OC)cc1)N2
InChIKey: UGVBITFKYRTLCO-LRUHZDSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 257.38, ALogP 3.84, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): C[C@H]1OCc2c1c(N)nc1cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc21
InChIKey: UXDMJCDMRWFBKD-CWTRNNRKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 458.44, ALogP 4.04, HBA 6, HBD 1, PSA 90.57, QED 0.62
Compound (SMILES): Nc1ccccc1C(=O)/C=C/c1ccc(Cl)nc1
InChIKey: GACQEEWWCJDXID-FNORWQNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 19020 nM (pChEMBL 4.71999979019165)
Descriptors: MW 258.71, ALogP 3.21, HBA 3, HBD 1, PSA 55.98, QED 0.4
Compound (SMILES): O=C1NCc2cc(-c3cccnc3C3CC3)c(-c3ccc(F)cc3F)cc21
InChIKey: QLFHTYMYLVAWCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulator activity at glutamate-stimulated rat mGluR2 receptor expressed in HEK293 cells assessed as inhibition of thallium flux preincubated for 2 mins 20 secs followed by glutamate addition and measured for 2.5 mins by fluorescence based analysis
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.38, ALogP 4.81, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2cccc(F)n2)N=C(c2ccccc2)c2ccccc21
InChIKey: GOJFYOHGGFEGAH-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 536.61, ALogP 3.32, HBA 7, HBD 3, PSA 115.79, QED 0.34
Compound (SMILES): CCCn1cc(-n2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: XNIBQISVHNTBDU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 146.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 484.52, ALogP 3.63, HBA 7, HBD 2, PSA 122.35, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(Cl)cc3)c2-c2ccccc2)cc1
InChIKey: FSWPHUCAJJFFFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 57520 nM (pChEMBL 4.239999771118164)
Descriptors: MW 467.94, ALogP 4.48, HBA 5, HBD 3, PSA 119.11, QED 0.4
Compound (SMILES): CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3cn[nH]c(=O)c23)ccc1C1CCOCC1
InChIKey: AAGQENGNKQLQIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 513.58, ALogP 4.47, HBA 8, HBD 2, PSA 100.44, QED 0.35
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)N2CC(O)C2)n1
InChIKey: PUPNANPKHXRFHW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.53, ALogP 2.05, HBA 8, HBD 2, PSA 120.66, QED 0.58
Compound (SMILES): CCCCOCCN1CC2(CC(C(=O)NCc3ccc4c(-c5cccc(C(N)=S)c5)cn(C5CCOCC5)c4c3Cl)C2)C1
InChIKey: BSGPGIDQMDKZPT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 623.26, ALogP 6.09, HBA 6, HBD 2, PSA 81.75, QED 0.19
Compound (SMILES): OC(COc1ccc(Br)cc1)CN1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: DBRPLQZOFYYYFY-UHFFFAOYSA-N
Target: Myeloid differentiation primary response protein MyD88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99836
Assay: Binding affinity to MYD88 (unknown origin) assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 444.37, ALogP 3.49, HBA 4, HBD 2, PSA 51.73, QED 0.59
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3cc(Cl)ccc3n(Cc3c(F)ccc(F)c3F)c2cn1
InChIKey: CWAMHVQIMNOYSX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 480.88, ALogP 5.63, HBA 4, HBD 1, PSA 59.81, QED 0.33
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C1
InChIKey: LKPPJLGXLLPHKQ-UVWWXKGLSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 647.68, ALogP 5.28, HBA 5, HBD 3, PSA 127.25, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)C6CC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ABYQYMJWHBPTHY-MCAHOCMRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 566.7, ALogP 4.93, HBA 6, HBD 1, PSA 77.1, QED 0.36
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3cc(P(C)(C)=O)ccc13)CCCCC(=O)N2
InChIKey: QHILCUORSZQEKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 589.68, ALogP 5.22, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)C(=O)N4CCCC4)CC3)C2=O)c(F)c1
InChIKey: WULFDXCNSFJWHW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 523.57, ALogP 1.73, HBA 6, HBD 2, PSA 113.5, QED 0.36
Compound (SMILES): O=C(c1ccccc1Br)N(C(=O)c1ccccc1Br)c1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: GJGGHYUTEXRBIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 653.33, ALogP 8.57, HBA 5, HBD 0, PSA 76.3, QED 0.17
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CSc2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: HXHWIARVNZXUMW-IXCJQBJRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.61, ALogP 6.14, HBA 4, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): COc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)C(F)F)cc1
InChIKey: OQVWDQJJJJBCJC-LSCVHKIXSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 322.21, ALogP 2.02, HBA 5, HBD 2, PSA 87.99, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cc4ccc(C)cc4nc3Cl)C2)cc1
InChIKey: WIJYRCHNDXKOJQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 105.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 451.91, ALogP 4.75, HBA 5, HBD 1, PSA 92.09, QED 0.55
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(=O)(=O)C1CC1
InChIKey: HGJGRADDXQMHJE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 532.55, ALogP 4.27, HBA 7, HBD 3, PSA 116.32, QED 0.4
Compound (SMILES): Cc1c(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c(C2CC2)nn1C
InChIKey: KGJPPSLYTCGVBK-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.57, ALogP 4.39, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): COc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: LTUSVQXTFPRAFB-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.32, ALogP 4.55, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cn1nc(O[C@H](c2ccnc(OCC(C)(F)F)c2)C(F)F)c2cc(-c3n[nH]c(=O)[nH]c3=O)nnc21
InChIKey: JQANTCMNQLNPAV-CYBMUJFWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 15 mins followed by AMP addition measured after 10 mins by LC/MS analysis
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 496.38, ALogP 1.62, HBA 10, HBD 2, PSA 153.56, QED 0.35
Compound (SMILES): COc1ccccc1/N=N/c1ccccc1C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
InChIKey: YDXDVJPYASGVOV-ULDVOPSXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 274.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 550.66, ALogP 6.98, HBA 7, HBD 1, PSA 84.75, QED 0.22
Compound (SMILES): COc1cc2c(cc1O)CC(CC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: DSMISVLYMKJMLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 773.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 365.47, ALogP 4.06, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(NCc1cnn2ccccc12)c1cc(-c2ccsc2)ccc1Cl
InChIKey: AFEXGVQKXGGLBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 367.86, ALogP 4.65, HBA 4, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): O[C@H]1CC[C@H](N[C@@H]2CCC[C@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HXDMWUWMEMYULD-AYMQEEERSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.28, ALogP 4.52, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(OC(F)(F)F)cc4)cs3)cc2)no1
InChIKey: BMQINUGZEIZOBI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.49, ALogP 5.55, HBA 8, HBD 2, PSA 106.35, QED 0.35
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1-c1ccccc1
InChIKey: MNGYPQFXHKHODV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 316.37, ALogP 2.96, HBA 6, HBD 2, PSA 95.64, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cn[nH]c5)ccc43)cc2)on1
InChIKey: KLCBEXKZLLKSAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 440.51, ALogP 4.88, HBA 6, HBD 2, PSA 101.63, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1cn([C@@H]2[C@@H](O)[C@@H](Sc3ccc(F)c(F)c3)O[C@H](CO)[C@@H]2O)nn1)c1cc(F)c(F)c(F)c1
InChIKey: QLQQULWYWPPNKX-MMXJFWRNSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Galectin-1 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 644.6, ALogP 3.21, HBA 10, HBD 4, PSA 146.8, QED 0.17
Compound (SMILES): N#Cc1cc(C(=O)N2CCC[C@H](c3ccnc(N4CCCC4)n3)C2)c[nH]1
InChIKey: YCEPTOSNCVVMQK-AWEZNQCLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK8 (1 to 403 residues)/cyclin C overexpressed in insect cells assessed as apparent dissociation constant
Measurement: Kd < 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.43, ALogP 2.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)cc34)s2)c1
InChIKey: ZWGYWFAVOKSLER-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.54, ALogP 5.55, HBA 9, HBD 2, PSA 115.06, QED 0.24
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCCO)CC3)nc2n1C1CCCC1
InChIKey: NGUCWQFIGVJAIF-QAQDUYKDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.55, ALogP 2.55, HBA 7, HBD 3, PSA 95.31, QED 0.64
Compound (SMILES): CCCCCNc1ccccc1C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: QLXXWGOUYKVOIV-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.56, ALogP 6.81, HBA 5, HBD 3, PSA 69.56, QED 0.21
Compound (SMILES): CCn1cc(C2CC2)c2c(CN3CCC(F)(F)CC3(C)C)n(C)nc2c1=O
InChIKey: DMKFEILINJRPBJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.47, ALogP 3.64, HBA 5, HBD 0, PSA 43.06, QED 0.82
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: SLMBMWIBJWYEMS-HUCYYKTBSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.55, ALogP 4.42, HBA 4, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)c1cnc2ncccn12
InChIKey: LSDWVJJCLMFFFK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.48, ALogP 0.98, HBA 8, HBD 0, PSA 87.88, QED 0.6
Compound (SMILES): CC[C@@H](NC(=O)c1cn(-c2c(Cl)cc(F)cc2Cl)c2nc(N3C[C@@H](O)CC3=O)ccc2c1=O)C(F)(F)F
InChIKey: XSEGAFHIEWXLMZ-MEDUHNTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 561.32, ALogP 4, HBA 6, HBD 2, PSA 104.53, QED 0.46
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1Cl)c1ccccn1
InChIKey: JQRASLYUTGAJGL-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.75, ALogP 3.21, HBA 4, HBD 1, PSA 66.7, QED 0.94
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2N2CCC(N(C)C)CC2)c(Cl)c1Cl
InChIKey: BZGHBGRYYUTXKW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.36, ALogP 3.51, HBA 4, HBD 3, PSA 94.46, QED 0.67
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CC5CCC(C4)O5)n3)cs2)c1
InChIKey: VYQDMCDOCOASRT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.62, ALogP 3.5, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): Cn1ncc2ccc(Cc3cccc(OC4CCN(Cc5nc6sc(C(=O)O)cc6n5C[C@@H]5CCO5)CC4)n3)c(F)c21
InChIKey: DJRDKVIJNXTOGU-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 77.08 nM (pChEMBL 7.110000133514404)
Descriptors: MW 590.68, ALogP 4.64, HBA 10, HBD 1, PSA 107.53, QED 0.26
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCCC[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c2ccc(-c4scnc4C)cc2)(c2ccccc2)O3)c1F
InChIKey: SEQYELBOMZTWMG-PNMQYPDBSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1069.71
Compound (SMILES): CC(C)N1C[C@H](c2ccccc2)N(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)C[C@H]1C
InChIKey: ZDQWONOIUZMVAB-RDTXWAMCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.51, ALogP 2.16, HBA 6, HBD 3, PSA 120.24, QED 0.56
Compound (SMILES): C[C@@H](C(=O)Nc1cc(Cl)cc(-c2cn[nH]c2)c1)N(C)C(=O)c1cccnc1C(=O)O
InChIKey: RJETUFXHPAOVMR-NSHDSACASA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 427.85, ALogP 2.92, HBA 5, HBD 3, PSA 128.28, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: XYICUSTVKZSJKF-XAHDOWKMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 119.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 565.63, ALogP 6.88, HBA 8, HBD 1, PSA 118.66, QED 0.13
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(OC(F)F)nc34)sc2c1
InChIKey: SZFKAVBBLVXJKB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 86.75 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.83, ALogP 5.48, HBA 6, HBD 0, PSA 57.13, QED 0.45
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(Cl)cc1
InChIKey: KAZYSMPIKFHSPX-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 588.06, ALogP 5.01, HBA 9, HBD 1, PSA 115.77, QED 0.24
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc4cncn4CCCCCCCCc4ccccc4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: CCDRWKWPIVCUSU-HVMUFUHJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1768.97
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)C1CN(C)C1
InChIKey: PPBWEXDLJLQQCM-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of 6His peptide-tagged recombinant human SOS1 (564 to 1049 residues)/N-terminal GST-tagged human recombinant KRAS G12C mutant protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 485.51, ALogP 4.48, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): c1csc([C@@H]2CNCCO2)c1
InChIKey: PBAULEGLRQCXKD-ZETCQYMHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 169.25, ALogP 1.41, HBA 3, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): COc1ccc(C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: RUYMHTKGPWRMLO-QKZQKSPISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.17, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CC(C)c1csc(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)n1
InChIKey: AYBOYECTRQBOIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.49, ALogP 3.19, HBA 8, HBD 3, PSA 122.89, QED 0.59
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: KLOSDKQPJQWVHR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 653.2, ALogP 5.62, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): CCn1c(N[C@H](C)CC(=O)N2CCCC2)nc2c(Br)csc2c1=O
InChIKey: HMPWCSIZHKJZES-SNVBAGLBSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.34, ALogP 3.05, HBA 6, HBD 1, PSA 67.23, QED 0.82
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2ccc(-c3nc4ccccc4s3)cc2OC)ccc1O
InChIKey: QEAIVNMIQXXVOR-DHRITJCHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human MCF7 cells by horseradish peroxidase-coupled TMB substrate based ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.52, ALogP 4.22, HBA 8, HBD 2, PSA 102.27, QED 0.3
Compound (SMILES): C=C(CCCCCCNc1ccccc1OC)Nc1ccc(CCc2ccc(NC(=C)CCCCCCNc3ccccc3OC)cc2)cc1
InChIKey: YSRXYEOAWQSSKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to MAO-B (unknown origin) measured by MAO-GloTM method
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 674.97, ALogP 11.47, HBA 6, HBD 4, PSA 66.58, QED 0.05
Compound (SMILES): COc1cccc2c(N3CCC(O)(CNS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: QVYCNHKRNVUFOZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 391.45, ALogP 0.24, HBA 7, HBD 3, PSA 141.57, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: ANBQDJXTPUCMMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 647.73, ALogP 3.12, HBA 8, HBD 3, PSA 155.04, QED 0.24
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1CCc2c(Br)cccc21
InChIKey: UVDIQANVTARWMI-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 503.73, ALogP 5.95, HBA 4, HBD 0, PSA 50.5, QED 0.35
Compound (SMILES): COc1cn(Cc2cn(-c3cccnc3C(=O)O)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: UNHLGMDKTHTKRJ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 539.34, ALogP 3.13, HBA 11, HBD 1, PSA 142.84, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2ncnc3c2ccn3[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)C[C@H](C)N1
InChIKey: KVWMUJCSTJARTE-BHKNHISJSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 580.53, ALogP 3.43, HBA 9, HBD 4, PSA 125.35, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1F)Nc1c[nH]c2ccc(Cl)cc12
InChIKey: ULONCACVZQHFER-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 274.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 371.72, ALogP 5.62, HBA 1, HBD 3, PSA 56.92, QED 0.5
Compound (SMILES): COc1cc(CC(=O)O)c2[nH]c3c(C)c(C)c(OC)cc3c(=O)c2c1
InChIKey: BQZWMCCGQHXRIP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 = 11390 nM (pChEMBL 4.940000057220459)
Descriptors: MW 341.36, ALogP 2.94, HBA 4, HBD 2, PSA 88.62, QED 0.71
Compound (SMILES): N=C(N)NCCCCCN(CC[C@@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GXIQEXLEUJCLEV-AJKMGBEJSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of GST-tagged PRMT1 (unknown origin) using P3 as substrate measured for 90 mins by liquid scintillation method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 494.56, ALogP -2.21, HBA 12, HBD 8, PSA 247.77, QED 0.08
Compound (SMILES): O=C(C1CC1)N1CCCC(Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccc(O)cc43)n2)C1
InChIKey: GQWKCVUFYCHSLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.59, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.34
Compound (SMILES): Fc1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)cc1
InChIKey: OPEZNCUXTGZKFA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 372.43, ALogP 5.79, HBA 5, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): CNCCN1CC[C@H](C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)C1
InChIKey: WMLCUWLXOJRZEV-KRWDZBQOSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.92, ALogP 3.54, HBA 6, HBD 2, PSA 83.29, QED 0.6
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]cc1-c1ccc(F)cc1)c1ccccc1
InChIKey: QHIKUFOUWGTZHY-SFHVURJKSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 351.38, ALogP 3.17, HBA 2, HBD 3, PSA 87.98, QED 0.64