lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccn(Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)c(=O)n1
InChIKey: KNJMDTIFDRHCQT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 411.47, ALogP 1.59, HBA 9, HBD 3, PSA 140.95, QED 0.26
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cccc(F)c2N2CCC(NS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: SPKXQMUEZIDRGV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.58, ALogP 2.7, HBA 8, HBD 3, PSA 143.95, QED 0.32
Compound (SMILES): COc1ccc2cc(-c3ccc(C)cc3)ncc2c1OC
InChIKey: OFJKMUAMIAUQBH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal His-tagged recombinant human IDO1 extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.34, ALogP 4.23, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Cn1cc(-n2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc32)cn1
InChIKey: QNTMOHJVKJNXDF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant in human SH-SY5Y cells assessed as LRRK2 pSer935 phosphorylation incubated for 90 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 371.87, ALogP 2.99, HBA 6, HBD 0, PSA 48.11, QED 0.71
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): Cc1ccccc1NCc1cccn1-c1nnc(N2CCN(C)CC2)s1
InChIKey: NHXYKXWBNDBYAK-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 368.51, ALogP 3, HBA 7, HBD 1, PSA 49.22, QED 0.75
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1
InChIKey: FEAMCBFDLOMYKQ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.51, ALogP 2.7, HBA 8, HBD 1, PSA 58.45, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(N)n(C(=O)c3ccc4oc(C)nc4c3)n2)cn1
InChIKey: XEZLAZPWXMAABV-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of recombinant human semen PSA using Mu-HSSKLQAMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence based assay
Measurement: Ki = 98500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 349.35, ALogP 2.67, HBA 8, HBD 1, PSA 109.06, QED 0.61
Compound (SMILES): COC12CC(n3cc(-n4ncc5cc(Cl)c(N6CCN(C7(C)COC7)CC6)cc54)cn3)(C1)C2
InChIKey: RKBKBRVUZFWVRP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 468.99, ALogP 3.06, HBA 8, HBD 0, PSA 60.58, QED 0.57
Compound (SMILES): COCCOc1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: YPFNYHOAZVSWMJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 507.55, ALogP 0.91, HBA 9, HBD 3, PSA 153.18, QED 0.36
Compound (SMILES): CC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIKey: KJYRSQLWJMEJNM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length His-tagged PTP1B (unknown origin) by mobility shift assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 398.41, ALogP 1.41, HBA 6, HBD 3, PSA 116.17, QED 0.7
Compound (SMILES): O=C(O)c1cc(NCc2ccc(-c3ccc(F)cc3)cc2)ccc1O
InChIKey: PEWZEZWZGJQFKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4 fused-PPAR alpha (unknown origin) by luciferase reporter assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.35, ALogP 4.51, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12C
InChIKey: OFPJLMJVJSEKIP-NGXZDTIWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at full length glucocorticoid receptor (unknown origin) assessed as inhibition of Fluormone GS Red binding to receptor incubated 2 hrs by fluorescence polarization assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 374.53, ALogP 5.59, HBA 3, HBD 2, PSA 45.15, QED 0.67
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCO3
InChIKey: XPCPWVBFYFKQTO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 60 mins in presence of GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.38, ALogP 3.48, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: NTZBQYOJABHMES-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERR-alpha (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 329.81, ALogP 5.03, HBA 3, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: NVAUHAXNIJXLTH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.34, ALogP 4.47, HBA 4, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3ccco3)(C2)C1=O.Cl
InChIKey: HBWVNCMTPOWRKL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of purified recombinant human HDAC2 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 599.64, ALogP 2.81, HBA 9, HBD 2, PSA 129.72, QED 0.23
Compound (SMILES): NNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCc4ccccc4)ccc32)cc1
InChIKey: NKFZJQOGHFCNII-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged full length human recombinant HDAC6 (1 to 1215 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 3.06, HBA 6, HBD 2, PSA 103.42, QED 0.28
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ncccc3C)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: PVJXIDMAATZZTQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 442.51, ALogP 5.87, HBA 5, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)cc1
InChIKey: IAXJUOFHCLKDII-XMMPIXPASA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 508.6, ALogP 4.05, HBA 5, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): OCCNCc1cccc(-c2nc3ccc(-c4cccc(OCCCN5CCC(O)CC5)c4)cc3o2)c1
InChIKey: FOXXXHJXFRSVOD-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 501.63, ALogP 4.47, HBA 7, HBD 3, PSA 90.99, QED 0.26
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCCN
InChIKey: IGZKWNHHWYBLOU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells harboring SEAP reporter gene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.43, ALogP 3.25, HBA 5, HBD 2, PSA 82.75, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: XLJNXRHUWISSJS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 305.25, ALogP 3.87, HBA 2, HBD 1, PSA 61.09, QED 0.94
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIKey: ZEXINQBGHOBKRC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 436.51, ALogP 2.94, HBA 6, HBD 1, PSA 71.47, QED 0.65
Compound (SMILES): CCNC(=S)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1
InChIKey: KZYJYQLNHZCLDV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 502.69, ALogP 3.17, HBA 8, HBD 3, PSA 113.24, QED 0.41
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCC)CCc2c(C)[nH]c3ccccc23)cc1
InChIKey: KTZIQKOPTPCBGT-CCEZHUSRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 285.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 432.61, ALogP 4.98, HBA 3, HBD 3, PSA 60.16, QED 0.21
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncn(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: LHQIBHOCVLIXPY-BYRLDAIPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: BGVGNLMIKBUFML-LXWZPLCDSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as chemical shift perturbation for binding site W50 residue by measuring dissociation constant by NMR spectroscopy
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 2045.53
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)NC(CCCNC(=N)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: JGBIYXMGJKRKOU-DYFAZLMSSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using Histone H4 as substrate incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 695.81, ALogP -4.67, HBA 15, HBD 13, PSA 356.43, QED 0.04
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)c(C)c1
InChIKey: YGZVZIRDGXYGTA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 296.4, ALogP 4.06, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cn1cc(C(=O)C(F)(F)F)c2cc(-c3ccc(CC(=O)O)cc3)ccc21
InChIKey: XINUVCUDTFUXSC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 361.32, ALogP 4.22, HBA 3, HBD 1, PSA 59.3, QED 0.71
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)ccn5)c4=O)CC[C@@H]32)C1
InChIKey: FRNVVRHXJVLBCX-CCZABAJOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.69
Compound (SMILES): CC(=O)[C@@H]1C[C@H]2CN1c1nc(nc3c1oc1ccccc13)CCOCCCC(=O)N1CC[C@@H]([C@@H](C)C1)n1c(nc3cc(Cl)ccc31)O2
InChIKey: MYZXGPHMLLRDAN-TZOBERNZSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells expressed in baculovirus infected insect cells incubated for 18 hrs by Lucia luciferase reporter assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 657.17, ALogP 5.76, HBA 10, HBD 0, PSA 115.82, QED 0.22
Compound (SMILES): CC1(C)Nc2ccccc2-c2nc3ccccn3c21
InChIKey: ZQZSAVCLGILJHW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 28520 nM (pChEMBL 4.539999961853027)
Descriptors: MW 249.32, ALogP 3.66, HBA 3, HBD 1, PSA 29.33, QED 0.66
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)nc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: GHAOOCHLXKWFCW-FRIXSPHFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.62, ALogP 4.3, HBA 7, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): N#CCc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: WGTRVGNITUCJLT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 319.28, ALogP 4.07, HBA 2, HBD 1, PSA 61.09, QED 0.92
Compound (SMILES): Cc1c(OCCCN2CCC(O)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1C
InChIKey: OVRKUCJFGTWPRN-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 529.68, ALogP 5.09, HBA 7, HBD 3, PSA 90.99, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IDHIPMCYCJBLDE-PEAZFSKXSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as chemical shift perturbation for binding site W50 residue by measuring dissociation constant by NMR spectroscopy
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 1923.35
Compound (SMILES): CCOc1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: LLXKACGIZGHPAJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.3, ALogP 4.4, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Clc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)c(Cl)c1
InChIKey: FFZQWWACSYYVAZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 5161 nM (pChEMBL 5.289999961853027)
Descriptors: MW 415.35, ALogP 5.54, HBA 5, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): Cc1c(OCCCN2CCNCC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: AUJZQRISWIVEOB-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 500.64, ALogP 4.23, HBA 7, HBD 3, PSA 82.79, QED 0.27
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: DFZYMRBKXQWSTE-SDDUWZMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at full length glucocorticoid receptor (unknown origin) assessed as inhibition of Fluormone GS Red binding to receptor incubated 2 hrs by fluorescence polarization assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 450.63, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1Cl
InChIKey: GQVXDNRONWTUJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 427.88, ALogP 6.28, HBA 5, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: NDQYSDBXPKTXCY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 434.54, ALogP 4.36, HBA 5, HBD 0, PSA 51.24, QED 0.59
Compound (SMILES): COC[C@H]1CC[C@H](Oc2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1
InChIKey: KERRPWCSVWFGAU-CTYIDZIISA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 376.46, ALogP 1.91, HBA 8, HBD 0, PSA 79.88, QED 0.79
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1cc(Cl)ccc13)C(F)(F)CCCOCC2=O
InChIKey: URARPPGCMARVNX-PMYHVQSLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells expressed in baculovirus infected insect cells incubated for 18 hrs by Lucia luciferase reporter assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 695.12, ALogP 5.8, HBA 10, HBD 1, PSA 136.05, QED 0.23
Compound (SMILES): CC(C)[C@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: VYALNXIWBYSZNJ-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.39, ALogP 4.99, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: YYUGEXCSSDWUML-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1 to 482 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 532.67, ALogP 4.97, HBA 7, HBD 2, PSA 106.66, QED 0.23
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)c(Cl)c1
InChIKey: JWOWCQJKTNINSG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.81, ALogP 4.41, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 298.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCNNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OC)ccc32)cc1
InChIKey: AIUPOKYBQOXKTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1 to 482 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 387.46, ALogP 2.53, HBA 6, HBD 2, PSA 89.43, QED 0.48
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2OCc2ccccc2)cc1
InChIKey: HJVIKDDOYTVVEJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXR gamma transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 386.37, ALogP 5.58, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OCCCCCC(=O)NO)cc2)cc(OC)c1OC
InChIKey: WUIRYYSEWMNWIP-MDWZMJQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by colorimetric ELISA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.5, ALogP 4.05, HBA 7, HBD 2, PSA 103.32, QED 0.16
Compound (SMILES): CC(=O)N1CC[C@@](C)(c2ccccc2)c2cc(NC(=O)CCc3cccc(C(F)(F)F)c3)ccc21
InChIKey: IOEFWCOWBKDSQX-MHZLTWQESA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Inhibition of human FSH receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.53, ALogP 6.34, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCNC(C)C)nn12
InChIKey: FWEAPVSZAHZTHG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-V804M mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 633.72, ALogP 4.83, HBA 8, HBD 2, PSA 87.03, QED 0.2
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C)(O)C1
InChIKey: JDSXFZIDSSGYSM-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 697.24, ALogP 5.37, HBA 10, HBD 3, PSA 123, QED 0.16
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(C)nc23)cc1F
InChIKey: XVAGDMXSKHFHKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 4.18, HBA 7, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCCN1Cc1cccc(-c2ncccn2)c1
InChIKey: LVFDHINOEJGHTJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 420.52, ALogP 5.07, HBA 4, HBD 0, PSA 49.33, QED 0.45
Compound (SMILES): CO[C@@H]1CCN(c2cc(-n3ncc4ccc([C@]5(C)CC56CC6)cc43)ncn2)C1
InChIKey: PJYWIMRIBDTXII-UTKZUKDTSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP extracted from HEK293 cells membrane assessed as reduction in [3H]-rosuvastatin uptake preincubated for 5 mins followed by ATP addition and incubated for 1 min under shaking condition in presence of ATP regenerating system by liquid scintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.48, ALogP 3.48, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(N)n(C(=O)c3ccc4[nH]cnc4c3)n2)cn1
InChIKey: OOTGWOMFLPKXSB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) by fluorescence based assay
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 334.34, ALogP 2.1, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): COc1cccc(Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ncc2C)c1
InChIKey: NKRWVHJBZMYDSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 492.58, ALogP 5.07, HBA 8, HBD 5, PSA 137.5, QED 0.13
Compound (SMILES): COc1cc(CN2[C@H]3c4ccccc4OC[C@H]3CN2C(=O)C2CCCCC2)cc(OC)c1
InChIKey: UIMLCHHUJFOQBT-CJFMBICVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.55, ALogP 4.59, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): Cn1c(=O)oc2cc(CCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)ccc21
InChIKey: BZEKHCOVJMKBRW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 420.47, ALogP 2.34, HBA 7, HBD 1, PSA 97.85, QED 0.53
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3[C@@H]3C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: BCRNBNKOOHGSPY-GZODMWGESA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1F
InChIKey: HDIQGEZGNNMRRN-HBNGBVNPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using H4K5Ac/K8Ac/K12Ac/K16Ac biotinylated peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 226.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 550.61, ALogP 6.4, HBA 7, HBD 0, PSA 82.62, QED 0.28
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1F
InChIKey: XFBOOHCJLJFJPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 3.87, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): COc1ccc2cc(-c3ccc4c(c3)OCO4)ncc2c1O
InChIKey: SKECQGFEGAUWSD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.29, ALogP 3.34, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)cc1)CC2=O
InChIKey: KYFBXCHUXFKMGQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM0
Assay: Inhibition of GLUT9 (unknown origin) overexpressed in uric acid-induced HEK293 cells by patch clamp analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): COc1ncc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1Cl
InChIKey: JDYFUWQEZLNYFW-ACYIZFCASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using H4K5Ac/K8Ac/K12Ac/K16Ac biotinylated peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 239.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.05, ALogP 6.31, HBA 8, HBD 0, PSA 95.51, QED 0.27
Compound (SMILES): COc1ccc2cc(-c3ccc(F)cc3)ncc2c1OC
InChIKey: NVENYTLPDNXSDG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 283.3, ALogP 4.06, HBA 3, HBD 0, PSA 31.35, QED 0.73
Compound (SMILES): CC1CCN=C(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)N1
InChIKey: ZQCMFHAFPWWDAP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.37, ALogP -0.14, HBA 7, HBD 4, PSA 123.13, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)n3cccc43)CC2)c(C)n1
InChIKey: GCYAKZZBZIDGIO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 64.64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.51, ALogP 2.17, HBA 6, HBD 2, PSA 85.74, QED 0.52
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: OWVCUHCCLAHPEK-NTKDMRAZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.51, ALogP 3.64, HBA 7, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): CCN(CCF)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VPOYDTCUIXGJSJ-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activation of human 5-HT2A receptor
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 341.43, ALogP 2.86, HBA 2, HBD 1, PSA 39.34, QED 0.93
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2C1CCOCC1
InChIKey: LTWLWMYSVOTFLY-URXFXBBRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using H4K5Ac/K8Ac/K12Ac/K16Ac biotinylated peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 510.52, ALogP 5.75, HBA 6, HBD 0, PSA 73.39, QED 0.35
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(C(F)(F)F)c(Cl)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: ULSNRMQJSCKPSI-BYHUZDBLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using H4K5Ac/K8Ac/K12Ac/K16Ac biotinylated peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 605.03, ALogP 7.93, HBA 6, HBD 0, PSA 73.39, QED 0.22
Compound (SMILES): O=C1CCC(N2Cc3cccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: YEKKEZIYLYXSAP-UOZFTJLZSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cc1COc1c(C)cccc1C
InChIKey: ODFGSMOTQLYMHU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Inverse agonist activity at TSH receptor (unknown origin) stably expressed in HEK293 cells assessed as reduction in TSH-induced cAMP production incubated for 40 mins by ELISA analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 479.58, ALogP 6.05, HBA 5, HBD 1, PSA 63.69, QED 0.35
Compound (SMILES): Cc1nc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)cs1
InChIKey: BOMYQKRMCGRZSK-QGZVFWFLSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP extracted from HEK293 cells membrane assessed as reduction in [3H]-rosuvastatin uptake preincubated for 5 mins followed by ATP addition and incubated for 1 min under shaking condition in presence of ATP regenerating system by liquid scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.39, ALogP 3.74, HBA 5, HBD 0, PSA 54.5, QED 0.72
Compound (SMILES): COc1ccc(-c2cn(CCCCCC(=O)NO)c(C)c2C(C)=O)cc1
InChIKey: NMNQNRGBYOMHQL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells incubated for 72 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.44, ALogP 3.74, HBA 5, HBD 2, PSA 80.56, QED 0.31
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c[nH]c2ccccc12)NC1CCCC1
InChIKey: KGUDHGLURVRSGE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human HDAC6 (1 to 1215 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.5, ALogP 2.99, HBA 4, HBD 4, PSA 114.53, QED 0.34
Compound (SMILES): COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)ccnc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: ZDWUUJGSIVQGBS-DQEYMECFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 2893 nM (pChEMBL 5.539999961853027)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): CN1C[C@H]2CN(C(=O)C3CCCCC3)N(Cc3cccc(-c4ncccn4)c3)[C@H]2c2ccccc21
InChIKey: KMLLBECGTRIHGC-RPLLCQBOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 467.62, ALogP 5.09, HBA 5, HBD 0, PSA 52.57, QED 0.53
Compound (SMILES): COc1ccc(SC2CC(=O)[C@H](NC(=O)c3ccc4c(c3)OCO4)O[C@@H]2COC(C)=O)cc1
InChIKey: DALCVPMLMPUEJM-RAMXQINQSA-N
Target: Pachytene checkpoint protein 2 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q15645
Assay: Binding affinity to TRIP13 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.5, ALogP 2.56, HBA 9, HBD 1, PSA 109.39, QED 0.61
Compound (SMILES): Cl.c1ccc2c(c1)nnn2CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UFMLXCNESJKXFY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from recombinant human alpha 1B adrenoceptor extracted from CHO cell membrane incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 392.53, ALogP 3.64, HBA 7, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3CCc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: JPORFXWIBQIBLN-SQJMNOBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 468.54, ALogP 4.19, HBA 6, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): COc1cc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc(F)c1F
InChIKey: QLAULVXWCOEAAY-ACYIZFCASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using H4K5Ac/K8Ac/K12Ac/K16Ac biotinylated peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 357.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 568.6, ALogP 6.54, HBA 7, HBD 0, PSA 82.62, QED 0.26
Compound (SMILES): C=C[C@@]1(C)CC[C@H](C(=C)CN2CCN(C(=O)CCCCCCC(=O)NO)CC2)C[C@@H]1C(=C)Cn1cccn1
InChIKey: KHJRSHLCILPLCN-DURBRWELSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 525.74, ALogP 4.59, HBA 6, HBD 2, PSA 90.7, QED 0.16
Compound (SMILES): CC(C)N(C(=O)c1cc(-c2ccccc2)nc2ccccc12)C(C)C
InChIKey: LXECNSUVDZQPHW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at N-terminal HA-tagged TSHR (unknown origin) stably expressed in CHO cells assessed as change in intracellular calcium level incubated for 60 mins by CRE-driven luciferase reporter based microplate reader
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 332.45, ALogP 5.16, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 15.59 nM (pChEMBL 7.809999942779541)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): CN(C(=O)Nc1ccc(F)c(Cl)c1)C1CCCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIKey: PTTWQPVEJMXILW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 435.83, ALogP 5.14, HBA 2, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): Cc1cc(NCc2cccc(S(C)(=O)=O)c2)n2nc(C)c(-c3ccc(O)c(F)c3)c2n1
InChIKey: JSKZFEWUTQFBKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 3.87, HBA 7, HBD 2, PSA 96.59, QED 0.49
Compound (SMILES): COc1cc(-c2nn(C)c3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc23)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: NZVOCZPRQODGIP-UIOOFZCWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 738.29, ALogP 5.38, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): O=C1CCC(N2Cc3cccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: STQBVRVNAOULKH-LUTIACGYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@H]1C[C@@H](O)C1
InChIKey: VFHWNTMVFBGDCN-SCTDOJESSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 711.26, ALogP 5.66, HBA 10, HBD 4, PSA 131.79, QED 0.12