lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Br)cc2c1cnn2C(C)C
InChIKey: IGRUIXGIDUANQR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.36, ALogP 4.26, HBA 4, HBD 2, PSA 79.78, QED 0.6
Compound (SMILES): Cc1ncc(NC(=O)Nc2cccc3ccccc23)c(-c2ccccc2)n1
InChIKey: QTGKTWMSCVUXHK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: TrkA Receptor : TrkA functional activity was measured using a DiscoverX PathHunter assay. In this assay, U2OS cells are express TrkA receptor as a fusion with the weakly complementing fragment of B-galactosidase, which DiscoverX calls Prolink (PK); additionally, Shc1 is fused with a larger fragment, which is called Enzyme Acceptor (EA). Activation of the TrkA receptor, upon NGF addition, results in the kinase domain being phosphorylated, resulting in subsequent recruitment of Shc1-EA protein. That recruitment results in an active B-galactosidase enzyme that is detected by addition of a chemiluminescent substrate.All reagents were purchased from DiscoverX, except for the receptor agonists (NGF, BDNF, NT3) which were purchased from Peprotech. Cells were expanded and frozen into cryovials (TrkA p75 @ passage 13, 1.5×10^7 cells/vial; TrkC p75 @ passage 11, 1.5×10^7 cells/vial in InVitrogen Recovery Cell Freezing media), and stored in the vapor phase of liquid nitrogen, and thawed immediately before use. Thawed cells were added to a 384-well plate (BD Falcon 384-well white/clear, TC surface 120 uL assay plates (353963), 20 uL of 0.375e6 cells/mL=>7500 cells/well), and allowed to incubate overnight. Compound (10 mM starting dose: 202.5 nL compound yielding 0.81% DMSO final in total assay volume and starting doses 81 uM) was added the following morning and allowed to incubate on cells for 1 hour. Then, 5 uL EC80 of agonist (NGF for TrkA; BDNF for TrkB; NT3 for TrkC) was added and allowed to incubate for 3 hours at room temperature. DiscoverX PathHunter detection reagent is added (12 uL to plate and components diluted in parts as per kit instructions) and the plate is further incubated for 1 hour in the dark. The plate is read via luminescence on the Perkin Elmer Envision.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 354.41, ALogP 5.25, HBA 3, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): Cc1cc(=O)[nH]c(-n2cc(C(=O)N3CCC(C(F)(F)F)CC3)cn2)n1
InChIKey: MSNSCGNXGXDJOJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 355.32, ALogP 1.68, HBA 5, HBD 1, PSA 83.88, QED 0.89
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: YFLVCJWCLMDJDD-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccc(N3CCOCC3)cc1c2=O
InChIKey: RDJVGIGMQKDCAS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 333.35, ALogP 1.77, HBA 6, HBD 0, PSA 64.43, QED 0.53
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1
InChIKey: PIGRPYJKDMGAKD-WIIYFNMSSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 4.51, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: AXTPHWZDHKLOFP-MPDAJRFKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1657.9
Compound (SMILES): COC(=O)c1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: RXYSJDXUCZUPLZ-IBHWKQIPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 11.74 nM (pChEMBL 7.929999828338623)
Descriptors: MW 505.57, ALogP 1.94, HBA 8, HBD 3, PSA 121.22, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CC3)ccc21
InChIKey: FDCJBNUENMJJOW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 409.49, ALogP 5.94, HBA 4, HBD 1, PSA 60.05, QED 0.39
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCCc3cnc(N)nc3)c(O)c(F)c2Br)C1=O
InChIKey: XMUAOGNMQICAAN-WZUFQYTHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 469.29, ALogP 2.95, HBA 8, HBD 2, PSA 118.64, QED 0.64
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NC3CCc4ccccc43)c2C)n1
InChIKey: XKXUDEBVSNRZLN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 349.39, ALogP 1.99, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): COc1nc2ccc(C(O)(c3cnc(C)n3C)C3CCOCC3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: CFBTYAWRRUTEAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human full length RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 567.05, ALogP 5.38, HBA 7, HBD 1, PSA 72.64, QED 0.43
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CSc2ccccc2F)[C@H]1O
InChIKey: XYKICRBHOLYQGR-HCCBAUPYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 544.1, ALogP 5.07, HBA 8, HBD 3, PSA 96.09, QED 0.27
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: OTHYXFMWZCVVFD-XUHZYEHWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1752.06
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)cc4)cc3)c12
InChIKey: NLUXZSOVIDDONO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 38530 nM (pChEMBL 4.409999847412109)
Descriptors: MW 417.44, ALogP 3.11, HBA 4, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: ONMBGJDPYPLDFV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: Ubiquitin-Rhodamine 110 Assay for USP25 Activity: The assay was performed in a final volume of 9 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 μM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 μM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 μM. Final substrate (Ub-Rh110: Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 3 μL of 2× enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 μL of 2×Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 μL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.55, ALogP 2.63, HBA 7, HBD 3, PSA 96.17, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2c(-c3ccoc3)ccnc2c1O
InChIKey: GIWKGDCTAURPSA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha dependent TCF transcription in human SW620 organoids transduced with TOPflash luminescent reporter after 72 hrs by luciferase based TOPFlash reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 268.27, ALogP 3.16, HBA 4, HBD 2, PSA 75.36, QED 0.7
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BENIGKYMHIQOEO-ZJPDLATQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1591.77
Compound (SMILES): Cc1ccc2c(c1)-c1nc(C#N)c(C#N)nc1C2=O
InChIKey: OGCSYSIOCGKCJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 246.23, ALogP 1.74, HBA 5, HBD 0, PSA 90.43, QED 0.6
Compound (SMILES): CC1CC(C)CN(C(=O)c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIKey: ODXBCOYBIAXPCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.52, ALogP 4.43, HBA 6, HBD 2, PSA 86.8, QED 0.53
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCC(=O)NCCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: CEWLLKDQQHYNFQ-CONSDPRKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 628.86, ALogP 3.13, HBA 8, HBD 6, PSA 141.18, QED 0.1
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCC4(CCOC4)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: DTCOCLMSGQRADI-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568.72, ALogP 5, HBA 7, HBD 0, PSA 83.8, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: WVSPXFSGMWZENE-SSUZURRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 684.2, ALogP -0.68, HBA 7, HBD 8, PSA 255.69, QED 0.06
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccccc3Cl)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: KUASTLUHCIEFTB-CSGPBTBZSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 778.31, ALogP 2.23, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(C2CCCCC2)n1C
InChIKey: ZKYBMZOPYZKVKJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 504.51, ALogP 5.3, HBA 7, HBD 1, PSA 91.29, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: ARGFZRPIYOKWFM-FQEVSTJZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 523.06, ALogP 2.15, HBA 5, HBD 4, PSA 133.47, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: RZKTVFLXLRAPSQ-KVFPGSKLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 853.98, ALogP -2.43, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): Cn1c(Oc2ccccc2-c2ccc(C(F)(F)F)cc2)cc(=O)n(O)c1=O
InChIKey: ORLZPBHAKQSJDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 378.31, ALogP 3.26, HBA 6, HBD 1, PSA 73.46, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccoc2)c1
InChIKey: GGQCMDHIOMYDQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of CP55940-induced [35S]GTPgammaS binding
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 312.76, ALogP 5.24, HBA 2, HBD 2, PSA 54.27, QED 0.69
Compound (SMILES): Cc1cccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)c1
InChIKey: AZGUAMOGUBTAQX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.42, ALogP 2.84, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1
InChIKey: VEOFVKMRRKERDB-MOKQZDJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 489.02, ALogP 4.94, HBA 3, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(SC)c2)o1
InChIKey: ZSMCHLGQBIZRJD-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.56, ALogP 3.52, HBA 6, HBD 3, PSA 111.88, QED 0.11
Compound (SMILES): CCOC(=O)Cn1cc(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc21
InChIKey: BTTMBJUVQUXNAF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 15250 nM (pChEMBL 4.820000171661377)
Descriptors: MW 395.85, ALogP 4.48, HBA 6, HBD 0, PSA 66.24, QED 0.47
Compound (SMILES): CNC1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C1
InChIKey: VSNAJJRWPXXBHW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.51, ALogP 2.85, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1ccccc1
InChIKey: PMFJNONNRGFKMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 to 482 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.26, ALogP 0.77, HBA 5, HBD 3, PSA 104.46, QED 0.55
Compound (SMILES): COC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: OLONXCPERZEYCI-GICMACPYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 476.98, ALogP 3.97, HBA 6, HBD 1, PSA 94.47, QED 0.54
Compound (SMILES): Cc1ccc(OCc2nc(N)nc(N3CCN(C)CC3)n2)cc1
InChIKey: KNFUPQYGUNLNSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 2916 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.39, ALogP 1.09, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2F)C1=O
InChIKey: LBUMRHRNIHWDBD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.48, ALogP 3.65, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2ncc(-c3cnc4cccnn34)cn2)cc1
InChIKey: NVXCHWIKSUXHPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E expressed in baculovirus infected Sf21 insect cells using GST-tagged Rb protein (792 to 928 residues) as substrate measured after 60 mins presence of [gamma33P]ATP by scinitillation proximity assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 425.47, ALogP 1.85, HBA 9, HBD 2, PSA 123.4, QED 0.41
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3C(F)(F)F)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: NMOAPTBTRDJUSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 34150 nM (pChEMBL 4.46999979019165)
Descriptors: MW 473.5, ALogP 3.38, HBA 6, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccc(N2CCCC2)c1.N.N
InChIKey: XAOPIFKHPAAJFM-SLJRUNRGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 805.88, ALogP 4.61, HBA 11, HBD 5, PSA 234.12, QED 0.04
Compound (SMILES): CN(C)CC/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DWNSTWCRZSAVLB-FGTSTTERSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Inhibition of FLAG-tagged CDK14 (unknown origin) expressed in human HEK293 cells assessed as blocking of CDK14 pulldown incubated for 4 hrs by biotinylated JNK-IN- based pull down assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 648.57, ALogP 3.61, HBA 7, HBD 4, PSA 156.6, QED 0.23
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCNCC5)c4n3)nnc21
InChIKey: BKDNXYLZMURERH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.49, ALogP 2.33, HBA 9, HBD 2, PSA 92.5, QED 0.53
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1
InChIKey: VEOHVGGIOZDGJG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 429.4, ALogP 3.35, HBA 6, HBD 2, PSA 106.69, QED 0.48
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: OGBGSTSHRIVBAZ-PZOKILAKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 457.5, ALogP 5.2, HBA 3, HBD 2, PSA 69.22, QED 0.52
Compound (SMILES): CCCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: VBJNGPHBISORIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 485.1, ALogP 6.14, HBA 6, HBD 0, PSA 43.18, QED 0.23
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: RIWCFWGTWUBOMI-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 795.17, ALogP 4.56, HBA 7, HBD 7, PSA 221.81, QED 0.07
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1
InChIKey: PLOCIYCXSGMYJN-JCNLHEQBSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 506.59, ALogP 3.18, HBA 6, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): CCC(CC)c1noc2cc(Nc3n[nH]c4nccnc34)ccc12
InChIKey: HYLLVLREUAXXFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 322.37, ALogP 4.14, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cncnc3N)c(O)c(F)c2Br)C1=O
InChIKey: OBEGSNQHRINCIE-KMKOMSMNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 455.27, ALogP 2.91, HBA 8, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCc2ccccc2)nn1
InChIKey: FXZXGCSIPRGRIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.99, ALogP 5.7, HBA 8, HBD 2, PSA 106.85, QED 0.22
Compound (SMILES): O=C(CN1C(=O)COC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: QAOWRPTUXWPJAT-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.83, ALogP 1.04, HBA 6, HBD 1, PSA 113.09, QED 0.79
Compound (SMILES): CCC(=O)N1CCC(c2ccc(Nc3cc(NCc4cccc(-c5ccncc5)c4)c(C(N)=O)cn3)cc2)CC1
InChIKey: PTFOMCGWFFJGPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human GST-tagged JAK1 by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 534.66, ALogP 5.71, HBA 6, HBD 3, PSA 113.24, QED 0.25
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=N)N)c(F)c2)c1O.O=CO
InChIKey: XQCPHJQKEMSXFO-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant human N-terminal his-tagged KLK1 (19 to 262 residues) expressed in baculovirus infected sf9 insect cells using R110 labelled GSK3162232A as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 303.29, ALogP 2.08, HBA 4, HBD 4, PSA 108.43, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccccc2)c1
InChIKey: CYCPTMIWTDLUAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 866.74 nM (pChEMBL 6.059999942779541)
Descriptors: MW 335.41, ALogP 1.46, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CCOC(=O)n1ccc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O)c2-c2ccc(OC)cc2)n1
InChIKey: JVLMKJFTVYMJIA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 546.59, ALogP 5.98, HBA 9, HBD 2, PSA 115.54, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CS)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: NKOPZNQQYGERRX-YSOOKEBKSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1951.33
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4ncccn4)c3)CC2)c(N)n1
InChIKey: WXVIHVXEWVXCGE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 348.41, ALogP 1.42, HBA 8, HBD 2, PSA 110.08, QED 0.73
Compound (SMILES): Cl.c1ccc(OCc2cc(OC[C@H]3CCCN3)no2)cc1
InChIKey: IPNGOPWQJVNQKV-UTONKHPSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 274.32, ALogP 2.38, HBA 5, HBD 1, PSA 56.52, QED 0.88
Compound (SMILES): COCC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: HFAWHWVHZJPDOZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 521.65, ALogP 2.8, HBA 9, HBD 2, PSA 108.5, QED 0.38
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: BBUCEMAETJBJMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 493.73, ALogP 7.83, HBA 4, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC(C)(C)C(F)(F)F)cc12
InChIKey: YKZFVPFHQGEAIZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 573.59, ALogP 6.38, HBA 5, HBD 3, PSA 96.35, QED 0.23
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: VKQPVZHQHUZUHN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.57, ALogP 6.21, HBA 2, HBD 2, PSA 48.13, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
InChIKey: UPJGYJRRHLQFMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 240.24, ALogP 0.08, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1
InChIKey: GQCQINFBHHBADJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.85, ALogP 5.72, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl
InChIKey: BSAYHBZFNXDOIJ-QFIPXVFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FRET assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MPGPHLDGZDGKJI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.37, ALogP 1.14, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc(-c6cc(=O)c7cc(C)ccc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: XPOAQLLMLVZEMA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 891.97, ALogP 9.01, HBA 14, HBD 0, PSA 163.58, QED 0.05
Compound (SMILES): N#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12
InChIKey: DKKDSRACISNOLY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 in TGFbeta-stimulated mink Mv1Lu cells assessed as reduction in SMAD nuclear translocation preincubated for 1 hr followed by TGFbeta-stimulation for 15 mins by array scan based method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.32, ALogP 3.54, HBA 6, HBD 0, PSA 71.8, QED 0.55
Compound (SMILES): CCc1cccc(N2CCN(C[C@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OTSVAHKQZLNXPN-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.373 nM (pChEMBL 9.430000305175781)
Descriptors: MW 456.99, ALogP 4.66, HBA 3, HBD 2, PSA 51.37, QED 0.52
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(-c2cccc(O)c2)c1
InChIKey: QVBCXLOKKRUGTE-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.51, ALogP 2.91, HBA 5, HBD 4, PSA 118.97, QED 0.2
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4cc(F)ccc34)o2)cc1
InChIKey: MZAZKADMJHOUAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5-HT2AR expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 350.39, ALogP 4.6, HBA 3, HBD 3, PSA 61.19, QED 0.45
Compound (SMILES): C=CC(=O)N1CCC(n2nc(Br)c3c(N)ncnc32)CC1
InChIKey: KDFSKSQPMPGZDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.21, ALogP 1.52, HBA 6, HBD 1, PSA 89.93, QED 0.83
Compound (SMILES): Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(C)c(F)c4)s3)nc2c1
InChIKey: JFCYWHYNRRJMQL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 4615.5 nM (pChEMBL 5.340000152587891)
Descriptors: MW 456.53, ALogP 4.24, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): O=C(NC1CC1)c1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIKey: CDAYPMLBUVSGOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 2.9, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CC(=O)NCCSc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
InChIKey: IWTLWDCOKRYTFP-LBPRGKRZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells stimulated with IFNgamma using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 365.39, ALogP 1.46, HBA 7, HBD 3, PSA 112.64, QED 0.18
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: YYJBEXMRTQXCSY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 583.63, ALogP 5.25, HBA 9, HBD 0, PSA 137.53, QED 0.14
Compound (SMILES): CN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2)c1
InChIKey: IJSTYVUOTHDSEX-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 478.47, ALogP 4.94, HBA 5, HBD 2, PSA 100.15, QED 0.52
Compound (SMILES): CC(C)(O)c1cc(COc2ccccc2CC(=O)O)cc(-c2cccc([C@H](N)CO)c2)c1
InChIKey: STNKZTCHHSIAGZ-HSZRJFAPSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of FD-mediated alternative complementation pathway in 50% human whole blood assessed as reduction in zymosan-induced membrane-attack complex formation preincubated for 15 mins followed by zymosan stimulation and measured after 40 mins by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.52, ALogP 3.78, HBA 5, HBD 4, PSA 113.01, QED 0.41
Compound (SMILES): CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1
InChIKey: ROBJKLPZIPNAMV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 298.32, ALogP 3.06, HBA 3, HBD 2, PSA 68.26, QED 0.78
Compound (SMILES): O=C(Nc1cccc(CO)c1)c1c[nH]c2ccc(Cl)cc12
InChIKey: PYBUAWVKLWPFAQ-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by absence of doxycycline by MTT assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 300.75, ALogP 3.57, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Sc2ccccc2)cc1Cl
InChIKey: AYIOGQLVIDBCAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 428.92, ALogP 2.73, HBA 5, HBD 3, PSA 126.56, QED 0.55
Compound (SMILES): Cn1cccc1-c1ccc(-c2ccc(-c3ccc(-c4ccccc4)n3C)n2C)n1C
InChIKey: QRXWBYLQXGFCRY-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of wild type His-tagged PCSK9 (unknown origin) binding to recombinant LDLR-AB domain (unknown origin) after 2 hrs by fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.52, ALogP 5.71, HBA 4, HBD 0, PSA 19.72, QED 0.37
Compound (SMILES): C=Cc1cc2c(cc1C(=O)O)CCc1c-2ccc(O)c1C
InChIKey: DAAXLQBGLWWRIG-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of OAT3 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 280.32, ALogP 3.81, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3ccncc23)cn1
InChIKey: CTCXIMRQHNBIAS-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 428.28, ALogP 3.74, HBA 6, HBD 1, PSA 81.81, QED 0.54
Compound (SMILES): COc1cc(N(CC(C)(C)F)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: OJQDKIBGNLANTD-KBPBESRZSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulation and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.41, ALogP 5.04, HBA 5, HBD 1, PSA 79.73, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccc(F)nc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WMWTZBHWJHBBKL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.44, ALogP 2.07, HBA 7, HBD 1, PSA 101.18, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N2CCN(C)CC2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: TYARMBNOHUHXMD-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.37, ALogP 1.19, HBA 5, HBD 1, PSA 70.08, QED 0.79
Compound (SMILES): NC[C@H]1CC[C@H](S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: QNGGXTHGKXLBGO-SAZUREKKSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.54, ALogP 1.59, HBA 6, HBD 2, PSA 118.53, QED 0.74