lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnnc1C1(c2cc(C3CC3)nc(-n3cc(Cl)c4cc(CN5CCCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: BVHBUHXDMMGEIO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.1, ALogP 5.22, HBA 7, HBD 1, PSA 84.63, QED 0.36
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(F)c2[nH]c1=O
InChIKey: OYXRNQBQQAYAES-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 442.47, ALogP 1.84, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: JKAGLEAKJQWJPR-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.96, ALogP 5.07, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc(F)cc1
InChIKey: HIHXGTBAXBKVDT-AATRIKPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Mixed inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate by FRET assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.14, ALogP 4.15, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(F)cc2)cs1)NO
InChIKey: WHYMVHYKZLPKDX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.4, ALogP 2.68, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CC[C@@](N)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ncn(C3CC3)c(=O)c2nn1C
InChIKey: HXERKTWHQRVSTC-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.83, ALogP 3.14, HBA 7, HBD 1, PSA 91.62, QED 0.69
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccccc3C(=O)O)o2)c1
InChIKey: UGRIUHCUHWYNRY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in Flp-In T-REx system generated CHO cell membrane incubated for 1 hrs by liquid scintillation counter analysis
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 413.43, ALogP 5.57, HBA 4, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)c(C(=O)OCC(O)CCC)c1O
InChIKey: OYYOFFKNVLWIQU-PDQYLBCOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in HEK293T cells co-transfected with pCRE-Luc plasmid preincubated with compound for 30 mins followed by forskolin addition and measured after 6 hrs by Dual-luciferase assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.61, ALogP 6.16, HBA 5, HBD 3, PSA 86.99, QED 0.22
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: MSAMBFGEMQBMPJ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1010.16
Compound (SMILES): CCCNCCCN.Cl.Cl
InChIKey: LIYIIEWSMNLJSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 116.21, ALogP 0.33, HBA 2, HBD 2, PSA 38.05, QED 0.51
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: KDKFOWLSJKGLLA-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2029 nM (pChEMBL 5.690000057220459)
Descriptors: MW 928.06, ALogP 4.59, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): CCOc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: QUPHPZFADGYXCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 636.71, ALogP 7.39, HBA 7, HBD 4, PSA 132.47, QED 0.12
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCCC1
InChIKey: MEFDDENEEVLEBY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of SMARCA4 (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.96, ALogP 5.07, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2C2=CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: AQULSVMQCMBJRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.67, ALogP 4.96, HBA 6, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: OUQLCSAVFXMEPW-DEOSSOPVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): CCCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: DQYGQKHUIJMPOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 3.69, HBA 5, HBD 2, PSA 67.15, QED 0.68
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)CC(C)C)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: ZJASUSZPQHCLNW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 926.14, ALogP 4.34, HBA 13, HBD 2, PSA 188.82, QED 0.17
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCN2CC(=O)NCC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: RKOIKQJKAURNHQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 656.14, ALogP 2.31, HBA 9, HBD 5, PSA 193.2, QED 0.07
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(C)C)C(=C)[C@@H]3C[C@H]12
InChIKey: NXMQRDBZGKMLNI-SDDMXSHDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.7, ALogP 5.05, HBA 7, HBD 3, PSA 136.82, QED 0.18
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK E1167A mutant (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3ccccc3)o2)c(C(=O)O)c1
InChIKey: PEYPNHICDUKODW-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in HEK293 cells assessed as inhibition of MDL29,951-induced recruitment of Galpha12 effector Rap1GAP-RLucII to cell membrane preincubated for 20 mins followed by MDL29,951 addition and measured after 5 mins by G protein effector membrane translocation assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 413.43, ALogP 5.57, HBA 4, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: JBLVEUZZNXAPKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 347.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 620.55, ALogP 4.1, HBA 6, HBD 3, PSA 152.66, QED 0.35
Compound (SMILES): COC1(C(=O)N[C@@H](CCCN)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: DBAMXMMFUGUMNC-QFIPXVFZSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 577.67, ALogP 2.86, HBA 11, HBD 4, PSA 164.79, QED 0.21
Compound (SMILES): CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: ZUWIDJYXRPTMQW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human ZR-75-1 cells assessed as reduction in H3K23ac level measured for 24 hrs by HTRF analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.49, ALogP 4.28, HBA 5, HBD 1, PSA 79.62, QED 0.52
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](N)(c1ccc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: GKWZJBVGUPPWRO-LJQANCHMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.85, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.67
Compound (SMILES): CCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: VLJVNHPBZHJKCV-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at Renilla-fused LIFR (unknown origin) transfected in human HepG2 cells assessed as LIFR transactivation in presence of LIF by luciferase assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 482.36, ALogP 7.55, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: AIZUZOZYGWNPIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 628.48, ALogP 5.52, HBA 10, HBD 1, PSA 129.95, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: IGGQLMZCDCKZQG-WDAACQEESA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 4289.06
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc3ccccc3n2)c(SCc2ccccc2)cc1Cl
InChIKey: HAEJYEVGEBQLON-MZJWZYIUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 511.03, ALogP 4.59, HBA 6, HBD 2, PSA 114.51, QED 0.21
Compound (SMILES): Cc1cccc(N2CCN(c3nnc4n3-c3ccc(Cl)cc3CC3(C4)OCCO3)CC2)c1C
InChIKey: CNUHCGCEAQKGMM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 465.99, ALogP 3.71, HBA 7, HBD 0, PSA 55.65, QED 0.57
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2/C=C/c2cccc(Cl)c2)cc1)NC1CC1
InChIKey: XSMRNXIWRYIUHF-NYYWCZLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 503.94, ALogP 5.98, HBA 5, HBD 3, PSA 109, QED 0.27
Compound (SMILES): CN(Cc1cc2c(Cl)cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2[nH]1)C1CCC1
InChIKey: GSKFRCMOYLIOBN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 110.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.05, ALogP 4.95, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): CC1(C)CC[C@@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: RQBSHIMZDAGLNN-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CNC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: RDZIAFQYBJYCHW-VQBGDGMRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 468.51, ALogP 2.31, HBA 7, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): CCc1ccc(C#N)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: YNONGKYTHUREKW-LSDHHAIUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 392.44, ALogP 3.47, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): CCc1nc(COC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FGMZZPSGWQQHGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD2 BD2 (347 to 455 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 53.47 nM (pChEMBL 7.269999980926514)
Descriptors: MW 559.64, ALogP 6.67, HBA 7, HBD 2, PSA 102.51, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: XHSBHHSMUAKGCT-WCFGEHGBSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of PRMT7 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 709.84, ALogP -4.28, HBA 15, HBD 13, PSA 356.43, QED 0.04
Compound (SMILES): CC[C@H](C)NCc1cc2c(Cl)cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2[nH]1
InChIKey: OEUYNUXAXGWAHE-KRWDZBQOSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.04, ALogP 4.85, HBA 6, HBD 2, PSA 80.53, QED 0.39
Compound (SMILES): O=C(Nc1n[nH]c2ccccc12)c1cc(-c2cccnc2)n[nH]1
InChIKey: YHQPCQVHTWYGPL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of 3xFlag-Puro-tagged human LRRK2 G2019S mutant phosphorylation at Ser935 residue overexpressed in HEK293T cells incubated for 24 hrs by SDS-PAGE analysis
Measurement: IC50 = 604.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.31, ALogP 2.6, HBA 4, HBD 3, PSA 99.35, QED 0.54
Compound (SMILES): CCCCN(Cc1ccc2[nH]ccc2c1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: XPZWPLPLIDCHDF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of NanoLuc-fused LIMK1 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 461.59, ALogP 5.41, HBA 3, HBD 2, PSA 82.27, QED 0.35
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)c(F)c1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: PDKKJSNSPGZTJL-POZUXBRTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.9, ALogP 5.02, HBA 3, HBD 1, PSA 55.56, QED 0.69
Compound (SMILES): N#Cc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ICLJWTFQQCOBDM-LICLKQGHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 285.33, ALogP 1.96, HBA 4, HBD 1, PSA 96.31, QED 0.87
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: ZUXJIOLLSSLCOH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA by discoverX kinome scan assay
Measurement: IC50 = 112.8 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.5, ALogP 5.72, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: SFVBCXZJTQTCLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation preincubated with compound for 10 mins followed by forskolin induction and measured after 2 hrs by HTRF analysis
Measurement: EC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 321.45, ALogP 2.91, HBA 5, HBD 2, PSA 67.15, QED 0.82
Compound (SMILES): COc1ccccc1CCP(=O)(O)[C@@H](N)CCC(=O)O
InChIKey: FKERPMIDILCKHY-GFCCVEGCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 301.28, ALogP 1.66, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: YTNUNVBHVDLOIR-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1038.21
Compound (SMILES): Cn1cc(-c2ccc3nc(C4CCOCC4)[nH]c3c2Oc2ccccc2)ccc1=O
InChIKey: WMAFFYWORUSDEA-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from BRDT-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.47, ALogP 4.61, HBA 5, HBD 1, PSA 69.14, QED 0.54
Compound (SMILES): CCCNCCCCN.Cl.Cl
InChIKey: XPJVQOGXWBMFAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 130.24, ALogP 0.72, HBA 2, HBD 2, PSA 38.05, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3S(=O)(=O)C[C@H]3CCCC[C@H]32)cc1
InChIKey: ARRDDSDLXYHZRP-SJLPKXTDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.5, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](Cc4ccccc4)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: SCOMZOBAHQZRAU-BNNXERKISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 633.75, ALogP 5.64, HBA 7, HBD 3, PSA 136.82, QED 0.13
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5OCC6)CC4)n3-2)OCCO1
InChIKey: JXPQCMGVIQVMKK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62463
Assay: Displacement of [3H]AVP from mouse vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 479.97, ALogP 3.02, HBA 8, HBD 0, PSA 64.88, QED 0.56
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: NOTPZVKOWTUJLF-PYYGQYDLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.53, ALogP 2.7, HBA 7, HBD 3, PSA 131.03, QED 0.19
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: JCPWBDUVBJFQSY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 493.4 nM (pChEMBL 6.309999942779541)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: NEUIVPFLAWDZDI-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 928.06, ALogP 4.59, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QTPCQAYLBQHGKD-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.57, ALogP 3.88, HBA 6, HBD 3, PSA 97.11, QED 0.48
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6cccc(NC7CCC(=O)NC7=O)c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SZZSPKKSTUAQNB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 943.07, ALogP 4.29, HBA 14, HBD 3, PSA 183.78, QED 0.13
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: MDKFHSRASFWEEK-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in Flp-In T-REx system generated CHO cell membrane incubated for 1 hrs by liquid scintillation counter analysis
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): O=C(CCCCCCOc1cccc2cccnc12)NO
InChIKey: HVHZNAVUDXEBEV-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate by spectramax microplate reader analysis
Measurement: IC50 = 61433 nM (pChEMBL 4.210000038146973)
Descriptors: MW 288.35, ALogP 3.07, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1CO
InChIKey: LEWNEJWJUVOMDR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome preincubated with compound for 10 minutes followed NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 598.73, ALogP 4.64, HBA 9, HBD 3, PSA 154.46, QED 0.25
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)cc1
InChIKey: NAWFSYJHWXDCRX-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in Flp-In T-REx system generated CHO cell membrane incubated for 1 hrs by liquid scintillation counter analysis
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): CC(F)(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NPTFQISCKDQKNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 280.25, ALogP 1.53, HBA 4, HBD 1, PSA 89.31, QED 0.65
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: GWJVNXZJSVXKGL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(C)C)C(=C)[C@@H]3C[C@H]12
InChIKey: NXMQRDBZGKMLNI-PAIYKFFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 585.7, ALogP 5.05, HBA 7, HBD 3, PSA 136.82, QED 0.18
Compound (SMILES): N#Cc1ccc(Nc2ncc(CO)c(Oc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: BTIFHVSNLZPXEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome preincubated with compound for 10 minutes followed NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.42, ALogP 5.19, HBA 7, HBD 2, PSA 114.85, QED 0.41
Compound (SMILES): CCNCc1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIKey: MBIQXYZNPGQHJX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 measured after 10 mins incubation by LC-MS analysis
Measurement: IC50 > 39300 nM (pChEMBL 4.406000137329102)
Descriptors: MW 431.25, ALogP 4.46, HBA 5, HBD 1, PSA 51.85, QED 0.65
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(F)c2[nH]c1=O
InChIKey: OYXRNQBQQAYAES-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in CHO cells by electrophysiology
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 442.47, ALogP 1.84, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): CC[C@@](N)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ncn(C3CC3)c(=O)c2nn1C
InChIKey: HXERKTWHQRVSTC-QGZVFWFLSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.83, ALogP 3.14, HBA 7, HBD 1, PSA 91.62, QED 0.69
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: MSAMBFGEMQBMPJ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1010.16
Compound (SMILES): CCCNCCCN.Cl.Cl
InChIKey: LIYIIEWSMNLJSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 116.21, ALogP 0.33, HBA 2, HBD 2, PSA 38.05, QED 0.51
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCCC1
InChIKey: MEFDDENEEVLEBY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.96, ALogP 5.07, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: OUQLCSAVFXMEPW-DEOSSOPVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 53294 nM (pChEMBL 4.269999980926514)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(C)C)C(=C)[C@@H]3C[C@H]12
InChIKey: NXMQRDBZGKMLNI-SDDMXSHDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 585.7, ALogP 5.05, HBA 7, HBD 3, PSA 136.82, QED 0.18
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3ccccc3)o2)c(C(=O)O)c1
InChIKey: PEYPNHICDUKODW-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in Flp-In T-REx system generated CHO cell membrane incubated for 1 hrs by liquid scintillation counter analysis
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 413.43, ALogP 5.57, HBA 4, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: ZUWIDJYXRPTMQW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of full length N-terminal GST-tagged human recombinant KAT5 expressed in Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 420.49, ALogP 4.28, HBA 5, HBD 1, PSA 79.62, QED 0.52
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](N)(c1ccc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: GKWZJBVGUPPWRO-LJQANCHMSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.85, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: IGGQLMZCDCKZQG-WDAACQEESA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 4289.06
Compound (SMILES): Cc1cccc(N2CCN(c3nnc4n3-c3ccc(Cl)cc3CC3(C4)OCCO3)CC2)c1C
InChIKey: CNUHCGCEAQKGMM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62463
Assay: Displacement of [3H]AVP from mouse vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.99, ALogP 3.71, HBA 7, HBD 0, PSA 55.65, QED 0.57
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CNC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: RDZIAFQYBJYCHW-VQBGDGMRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.51, ALogP 2.31, HBA 7, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): CCc1nc(COC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FGMZZPSGWQQHGY-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of N-terminal GST fused his tagged human BRDT BD2 extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 183.33 nM (pChEMBL 6.739999771118164)
Descriptors: MW 559.64, ALogP 6.67, HBA 7, HBD 2, PSA 102.51, QED 0.22
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: ZUXJIOLLSSLCOH-UHFFFAOYSA-N
Target: Muscle, skeletal receptor tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O15146
Assay: Inhibition of human MUSK by discoverX kinome scan assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.5, ALogP 5.72, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): COc1ccccc1CCP(=O)(O)[C@@H](N)CCC(=O)O
InChIKey: FKERPMIDILCKHY-GFCCVEGCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 301.28, ALogP 1.66, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc3nc(C4CCOCC4)[nH]c3c2Oc2ccccc2)ccc1=O
InChIKey: WMAFFYWORUSDEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of NanoLuc-fused full length BRD4 (unknown origin) expressed in HEK293 cells co-expressing Histone H4-Halotag fusion vector assessed as inhibition of BRD4-Histone H4 interaction incubated for overnight by NanoBRET assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 401.47, ALogP 4.61, HBA 5, HBD 1, PSA 69.14, QED 0.54
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3S(=O)(=O)C[C@H]3CCCC[C@H]32)cc1
InChIKey: ARRDDSDLXYHZRP-SJLPKXTDSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 468.5, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: JCPWBDUVBJFQSY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc-(trifluoroacetyl)lysine-AMC as substrate
Measurement: IC50 = 2204 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: MDKFHSRASFWEEK-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization by measuring MDL29,951 pEC50 at 30 nM preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1CO
InChIKey: LEWNEJWJUVOMDR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome preincubated with compound for 10 minutes followed NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 598.73, ALogP 4.64, HBA 9, HBD 3, PSA 154.46, QED 0.25
Compound (SMILES): N#Cc1ccc(Nc2ncc(CO)c(Oc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: BTIFHVSNLZPXEQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using midazolam as substrate preincubated with compound for 10 minutes followed NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.42, ALogP 5.19, HBA 7, HBD 2, PSA 114.85, QED 0.41
Compound (SMILES): CCNCc1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIKey: MBIQXYZNPGQHJX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4-M measured after 10 mins incubation by LC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.25, ALogP 4.46, HBA 5, HBD 1, PSA 51.85, QED 0.65
Compound (SMILES): CC[C@@](N)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ncn(C3CC3)c(=O)c2nn1C
InChIKey: HXERKTWHQRVSTC-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.83, ALogP 3.14, HBA 7, HBD 1, PSA 91.62, QED 0.69
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: MSAMBFGEMQBMPJ-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1010.16
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: OUQLCSAVFXMEPW-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of PDE6C (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: ZUWIDJYXRPTMQW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95251
Assay: Inhibition of full length N-terminal GST-tagged human recombinant KAT7 expressed in Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 420.49, ALogP 4.28, HBA 5, HBD 1, PSA 79.62, QED 0.52
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](N)(c1ccc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: GKWZJBVGUPPWRO-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.85, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: IGGQLMZCDCKZQG-WDAACQEESA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 4289.06
Compound (SMILES): CCc1nc(COC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FGMZZPSGWQQHGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal his 6 tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 1 hr Biolayer interferometry analysis
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 559.64, ALogP 6.67, HBA 7, HBD 2, PSA 102.51, QED 0.22
Compound (SMILES): COc1ccccc1CCP(=O)(O)[C@@H](N)CCC(=O)O
InChIKey: FKERPMIDILCKHY-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 301.28, ALogP 1.66, HBA 4, HBD 3, PSA 109.85, QED 0.63