lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)n1ncc2nccc(Nc3cc(-c4cc(F)ccc4F)ncc3C)c21
InChIKey: GKLQGFLTBRUPTD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.39, ALogP 4.01, HBA 6, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): Cn1ncc(Nc2ccccc2CN)c(Cl)c1=O
InChIKey: OHVGMQWGTYKZJL-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 264.72, ALogP 1.64, HBA 5, HBD 2, PSA 72.94, QED 0.88
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N2CC[C@]34c5c6ccc(O)c5O[C@H]3[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]4(O)[C@H]2C6)cc1.CS(=O)(=O)O
InChIKey: SYPFFEOUERMMPS-FSNVIXNCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 605.71, ALogP 3.13, HBA 8, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2)cc1
InChIKey: YVIRRQDZMKKAFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition measured after 30 mins by ELISA
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 530.56, ALogP 3.1, HBA 8, HBD 2, PSA 146.52, QED 0.23
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5COCC4CN(c4ncc(C(F)(F)F)cn4)C5)cn3)n2)s1
InChIKey: ZXFIPDSZKYQWDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.64, ALogP 4.56, HBA 11, HBD 1, PSA 109.26, QED 0.36
Compound (SMILES): CCCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: ZSNYKFSFDFSTIU-CPWZVOFUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1020.25
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=S)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: JAYDVZRWHNRTIN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 42859 nM (pChEMBL 4.369999885559082)
Descriptors: MW 427.46, ALogP 5.76, HBA 3, HBD 3, PSA 65.63, QED 0.36
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc2)cc1
InChIKey: ZDDGEKCFSKEAJL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 4098 nM (pChEMBL 5.389999866485596)
Descriptors: MW 477.38, ALogP 6.2, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): C[C@@H](c1ccc(-c2ccncc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: BDJBAMOTTYYCEK-RXFWQSSRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.52, ALogP 5.32, HBA 4, HBD 1, PSA 62.66, QED 0.57
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1ccccc1F.Cl
InChIKey: HBURBXRFRDQTNK-PBCQUBLHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.35, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cncnc5)cc4Cl)C3)ncc(Cl)c12
InChIKey: TUNLMVOWHTWZFQ-CYBMUJFWSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory Activity Assay: Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. 06902 USA; Pr. No. 299F) and human factor IXa (american diagnostica inc.; Pr. No. 449b). Test substances were dissolved in buffer A (50 mM α,α,α-tris(hydroxymethyl) methylamine (Tris), 100 mM NaCl, 5 mM CaCl2, 15% (v/v) ethylene glycol, pH 8.0) were mixed with factor IXa (0.1 μg/ml final concentration). The enzyme reaction was started by addition of SPECTROFLUOR FIXa (100 μM final concentration). After incubation for 60 minutes at room temperature, the reaction was stopped by the addition of 20% (v/v) acetic acid solution, and then the fluorescence value was measured (Excitation Wavelength: 355 nm, Emission Wavelength; 460 nm) in a microtiter plate reader (ARVO 1420 Multilabel Counter; PerkinElmer).The IC50 was calculated from a dilution series of the test substance with the aid of the software, Symyx Assay Explorer (Symyx Technologies, Inc.).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 470.32, ALogP 3.58, HBA 8, HBD 2, PSA 123.06, QED 0.46
Compound (SMILES): Nc1ncc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)s1
InChIKey: VMDMUBRVPZAFNE-LRYVRFSDSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP -0.21, HBA 7, HBD 5, PSA 159.76, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1
InChIKey: CLDNGVXOQQESLI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 584.6, ALogP 5.62, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
InChIKey: FWCVZAQENIZVMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 5 to 15 mins
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 337.38, ALogP 3.62, HBA 6, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): COc1nc(C2=NOC[C@H](c3cc4ccccc4o3)N2)ccc1-n1cnc(C)c1
InChIKey: YOJYAOMAAVBZQG-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.42, ALogP 3.35, HBA 8, HBD 1, PSA 86.7, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC(=O)CN[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: OHFCDCNSMZTRNV-FSNAXOAFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3396.8
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(F)c3)CC2)nc2ccsc12
InChIKey: JDDQNPXLJRUERE-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.64, ALogP 6.85, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): C#CCN(CCCCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: PSSHUTWSVJPBKP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 390.53, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): Nc1sc(-c2cccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: KMONYHYNVWVKIZ-IYRWRCLLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 815.88, ALogP 6.07, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCN(C(=O)c1cccc(F)c1)C2COc1ccc(OC(F)(F)F)cc1
InChIKey: DKTQLOZFVNIPIP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 503.49, ALogP 6.33, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4cccnc24)C3=O)cc(C)c1Cl
InChIKey: QEACFIZDFCDWRW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 3 hrs by TR-FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 710.66, ALogP 8.89, HBA 7, HBD 1, PSA 102.48, QED 0.16
Compound (SMILES): CNc1nccc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)n1
InChIKey: OUNQRCDSRRWMKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type BRAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 503.91, ALogP 5.42, HBA 5, HBD 3, PSA 96.01, QED 0.42
Compound (SMILES): Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc3c(ccn3C)c(=O)[nH]2)cc1
InChIKey: WCPTUQOMNJBIET-CALCHBBNSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 78.84, QED 0.52
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIKey: FSUTULJLVZNXGA-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 538.68, ALogP 5.81, HBA 8, HBD 2, PSA 117.16, QED 0.27
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: YPTMZNNBDPEMOK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.46, ALogP 2.84, HBA 7, HBD 2, PSA 125.6, QED 0.5
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc6c(c5)OCO6)CC4)cc3)c12
InChIKey: INFKEXSACBWFSL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 455.47, ALogP 3.9, HBA 6, HBD 4, PSA 131.36, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)NNc3ccccc3)cc2)cc1
InChIKey: JYGWZAPQCKKXPI-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 561.64, ALogP 4.59, HBA 5, HBD 5, PSA 124.35, QED 0.15
Compound (SMILES): CN1CCc2c(cccc2Nc2cnn(C)c(=O)c2Cl)C1
InChIKey: YJJYUKCKKSVTAG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 304.78, ALogP 2.17, HBA 5, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC1=NNCCN12
InChIKey: QVMUQQQYQHYSBY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.07, ALogP 4.48, HBA 10, HBD 3, PSA 120.84, QED 0.4
Compound (SMILES): Clc1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: VXUXCJFYGBZUNA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-DA at human DAT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 395.94, ALogP 4.34, HBA 5, HBD 0, PSA 46.84, QED 0.6
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@H](O)c1cc(F)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XLCBJZCNPXZIGH-CPCISQLKSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 352.21, ALogP 0.5, HBA 7, HBD 5, PSA 184.22, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)c1
InChIKey: YFVRNHCFDWIILZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged full length recombinant human LCK expressed in baculovirus expression system using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 371.8, ALogP 4, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCOC[C@@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: AKDFMUYQSXECQD-ISKFKSNPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 485.56, ALogP 2.7, HBA 7, HBD 3, PSA 126.85, QED 0.35
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: GAXJUWTXAZDKOF-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of human DCN1-mediated cullin neddylation assessed as reduction in transfer of fluorescein-5-maleimide-tagged NEDD8 from N-terminally acetylated human UBE2M to CUL2-CTD measured for 10 sec by pulse-chase assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.52, ALogP 6, HBA 2, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): CCN(CC)CCn1c(I)c(Cl)c2c(Cl)cc(C(N)=O)nc21
InChIKey: GHHXRRBAWPYQTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.13, ALogP 3.39, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccc(F)nc4)cc3)c(N)c2c1C
InChIKey: HAXLKQVEMGYHPJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-GNDHHEKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 3 expressed in HEK293 cell mebranes incubated for 1 hr by automatic gamma counting method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O
InChIKey: BMVCSXFOQPYKKC-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 353.4, ALogP 2.52, HBA 5, HBD 1, PSA 91.96, QED 0.78
Compound (SMILES): O=C(CCCCCCNc1ncnc2ccc(Cl)cc12)NO
InChIKey: IFAGDMOAFJBJDT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 322.8, ALogP 3.15, HBA 5, HBD 3, PSA 87.14, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(N(C)C)cc2)CC[C@]314.Cl
InChIKey: JKHKBHOHBSHKJM-ONSBMKPESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 619.74, ALogP 3.44, HBA 8, HBD 1, PSA 112.76, QED 0.4
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(NC(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: NFPLNVHZOHUOCQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.61, ALogP 5.01, HBA 6, HBD 2, PSA 76.63, QED 0.47
Compound (SMILES): FC(F)(F)c1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: XZQBJKPCLITHDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.56, ALogP 4.52, HBA 9, HBD 3, PSA 90.89, QED 0.46
Compound (SMILES): COC(CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)c1ccccc1
InChIKey: CYJVECUASMVXNS-FCSVXRKUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-(+)-U69,593 from KOR in guinea pig brain membranes by liquid scintillation counting analysis
Measurement: Ki = 15.22 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.49, ALogP 4.3, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc21
InChIKey: GPXCDUCDIFDAGL-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.89, ALogP 3.16, HBA 8, HBD 4, PSA 105.71, QED 0.5
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: GIHQTCMYTBFHSM-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 485.95, ALogP 3.59, HBA 6, HBD 3, PSA 103.37, QED 0.49
Compound (SMILES): COn1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIKey: RWUFCTKHARAOGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 226.62, ALogP 0.4, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(F)cccc2c(=O)n1-c1cc[nH]n1
InChIKey: MSTSSWHOYVJCBR-QMMMGPOBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 4262 nM (pChEMBL 5.369999885559082)
Descriptors: MW 441.38, ALogP 2.6, HBA 9, HBD 3, PSA 151.19, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIKey: MWOKMLSFCBABLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.46, ALogP 2.98, HBA 7, HBD 1, PSA 106.06, QED 0.62
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1cc(F)cc3c1OCOC3)CC(=O)N2
InChIKey: GGHNDEIHCIKSNC-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at GPR39 (unknown origin) expressed in COS7 cells co-expressing Galphas assessed as increase in intracellular cAMP level in presence of 3 uM Zn2+ measured after 30 mins by chemiluminescence assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.42, ALogP 2.45, HBA 9, HBD 2, PSA 129.07, QED 0.48
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: UZFDWTZKFFINRX-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 10 mins in presence of [alpha-32P]ATP
Measurement: EC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 510.32, ALogP 1.88, HBA 12, HBD 3, PSA 148.92, QED 0.33
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccc(O)cc1
InChIKey: SHHQWGKVMGUKGJ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 433.86, ALogP 3.16, HBA 9, HBD 3, PSA 142.74, QED 0.44
Compound (SMILES): c1ccc(CN2CCC(Nc3cccc(-c4nc5ccc(OCCCN6CCCC6)cc5o4)c3)CC2)cc1
InChIKey: MZXYYKFMCJEETH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human plasmacytoid dendritic cells assessed as inhibition of CpGA-induced IFN-alpha production after 18 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.68, ALogP 6.44, HBA 6, HBD 1, PSA 53.77, QED 0.25
Compound (SMILES): CN(C)Cc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: COYGMPIGIAMZNG-AWEZNQCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 299.39, ALogP 2.69, HBA 4, HBD 1, PSA 41.62, QED 0.93
Compound (SMILES): O=C(O)C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: BFKIYQUSVKQSKK-AWEZNQCLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.31, ALogP 2.32, HBA 3, HBD 2, PSA 78.76, QED 0.91
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: OEHPVIGCCMASHI-RACKDBBVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 806.71, ALogP 1.48, HBA 6, HBD 6, PSA 203.81, QED 0.07
Compound (SMILES): CON=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: IIBVIRHVUVVPBQ-UUYOSTAYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect cells using 7-Benzoyloxy-4-trifluoromethyl coumarin substrate in presence of NADP+ by fluorescence based assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 446.96, ALogP 4.34, HBA 7, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): O=C1COc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2N1
InChIKey: NQUFJLNBHRSFTR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 437.5, ALogP 2.35, HBA 8, HBD 2, PSA 91.57, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccccc2)cc1
InChIKey: UBKCMPKCMMEDIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 424.48, ALogP 2.53, HBA 5, HBD 3, PSA 120.93, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
InChIKey: XSBDQCAGBRWCLH-HMBSKZQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by luminescent enzymatic complementation based assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 996.17, ALogP -3.99, HBA 16, HBD 14, PSA 414.33, QED 0.03
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c2ccccc12
InChIKey: AVJRYXYYXOTLJT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 557.62, ALogP 5.54, HBA 5, HBD 2, PSA 74.49, QED 0.32
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)NO)C2=O)c(C)c2c1OC(C)(C)C2
InChIKey: USLCBPDHVOKKBA-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 702.88, ALogP 4.84, HBA 8, HBD 5, PSA 173.28, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)cccc2F)cc1
InChIKey: JNEYBCFAVQEAHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.31, ALogP 2.26, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: MIFCTDCDIAKSQG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 411.54, ALogP 3.7, HBA 9, HBD 2, PSA 88.09, QED 0.63
Compound (SMILES): CC(=O)[O-].Cc1nc(N(C)C(=O)Cc2ccc(-c3cccc[n+]3C)cc2)sc1S(N)(=O)=O
InChIKey: PALPVUYVWHUXSQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 417.54, ALogP 1.8, HBA 5, HBD 1, PSA 97.24, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)N(C2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)cc1
InChIKey: USRVMHONXWVKPD-VOTSOKGWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 670.6, ALogP 5.61, HBA 9, HBD 1, PSA 112.6, QED 0.28
Compound (SMILES): Cc1cncc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)c1
InChIKey: DPSHDPNZBSWBMI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant phosphorylation at ser935 expressed in BacMam transduced HEK293 cells after 48 hrs by in-cell Western assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.81, ALogP 3.94, HBA 6, HBD 2, PSA 95.21, QED 0.57
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: OQNGITUNHHCSOA-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.35, ALogP 1.83, HBA 6, HBD 2, PSA 105.96, QED 0.9
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: WTCSNHGGDSKNJP-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 536.52, ALogP 0.69, HBA 8, HBD 3, PSA 148.59, QED 0.28
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(=O)[nH]2)CO1
InChIKey: QYDASSGXBXGRBS-CKJXQJPGSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human MOLT4 cell lysate after 1 hr by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.43, ALogP -0.45, HBA 6, HBD 4, PSA 140.89, QED 0.41
Compound (SMILES): Cc1ccccc1CN1C(=O)CCc2cc3cc(c21)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: QVZYMLHIWNRHJH-AXJLXYLLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 601.11, ALogP 4.82, HBA 9, HBD 2, PSA 104.46, QED 0.32
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCCCc2ccccc2)C1
InChIKey: FEPLZHWENCAUEC-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as reduction in quinpirole-mediated cAMP inhibition preincubated for 15 mins followed by quinpirole addition measured for 1 sec by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.56, ALogP 3, HBA 6, HBD 1, PSA 57.42, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-HZPDHXFCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as MDM2-pre mRNA exon skipping after 4 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3c[nH]c4ccccc34)n2)nc1C1(c2ccccc2)CC1
InChIKey: DSAKLJIMKNEYQI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.48, ALogP 4.08, HBA 6, HBD 2, PSA 98.3, QED 0.47
Compound (SMILES): c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: RZOADIXHLRCHRK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): CN(C)c1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
InChIKey: SYHMYZCWRIEYOI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 320.44, ALogP 3.22, HBA 4, HBD 2, PSA 54.18, QED 0.68
Compound (SMILES): CCc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIKey: SEXPETNWHMVOEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 416.53, ALogP 2.62, HBA 6, HBD 1, PSA 106.25, QED 0.66
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNC(C)(C)C(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FRAARXHCEYBPNC-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Human SGLT2 Inhibition Assay: Human sodium/glucose co-transporter type 2 (SGLT2; accession number P31639; GI:400337) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT2-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT2-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT2 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT2 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were added to the cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 599.84, ALogP 2.89, HBA 8, HBD 4, PSA 105.5, QED 0.29
Compound (SMILES): Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C[C@H]1CC2
InChIKey: RPOUYGHOBYCUHS-KOSHJBKYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 541.69, ALogP 3.98, HBA 10, HBD 1, PSA 100.88, QED 0.36
Compound (SMILES): O=C(NCCc1cccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5cccs5)cnc34)cccc2c1
InChIKey: ZXYPACVVZOCLGB-UHFFFAOYSA-N
Target: STAM-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: O95630
Assay: Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 626.85, ALogP 7.65, HBA 8, HBD 2, PSA 83.98, QED 0.14
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2cc(C#N)ccc21
InChIKey: JWKONLKXWPCOJF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929 cells assessed as decrease in TNFalpha/zVAD-FMK-induced MLKL phosphorylation at S358 residue preincubated for 30 mins followed by TNFalpha/zVAD-FMK addition measured after 6 hrs by sandwich ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 461.91, ALogP 2.88, HBA 6, HBD 0, PSA 91.46, QED 0.6
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2OC(F)F)c1
InChIKey: DGULQSWQLJIZCW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of slow inactivated rat NaV1.7 at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 485.41, ALogP 6.68, HBA 4, HBD 1, PSA 64.11, QED 0.31
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(C)(=O)=O)C1
InChIKey: QZOGHNDWZHFIJP-DTORHVGOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 295.37, ALogP 0.47, HBA 5, HBD 2, PSA 90.98, QED 0.86
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CC3)n(C3CCCNC3)c2n1
InChIKey: MPFTYTXJRHGYBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human KG1 cells assessed as reduction in BAD phosphorylation
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.28, ALogP 3.13, HBA 4, HBD 2, PSA 72.94, QED 0.79
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1CN1CCOCC1
InChIKey: REPKZIYHWKNJBG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.43, ALogP 0.42, HBA 11, HBD 1, PSA 125.69, QED 0.53
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: MPLFGWFRVWQFNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 532.63, ALogP 4.87, HBA 5, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): CCCCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: XDCPTKKQNAGZNF-HPUNYJORSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 609.72, ALogP 3.94, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: BKWGBOHRIXIHPW-FSJBWODESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Competitive inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 469.98, ALogP 5.44, HBA 8, HBD 2, PSA 92.41, QED 0.2
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O
InChIKey: MZYFUTAKZNZIFC-ZDUSSCGKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.87, ALogP 4.5, HBA 5, HBD 2, PSA 86.55, QED 0.61
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ccccn2)c1
InChIKey: RLBBJINJWALGGU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of slow inactivated rat NaV1.7 at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.41, ALogP 6.08, HBA 3, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): CCCOC(c1cc2nccc(C(=O)O)c2[nH]1)c1ccccc1Cl
InChIKey: NXCXDWJNFKFGCO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Binding affinity to ARID/PHD1/Zn binding domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli by ITC
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.8, ALogP 4.43, HBA 3, HBD 2, PSA 75.21, QED 0.69