lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cnc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CCC(O)C(C)(F)C4)n3)cc12
InChIKey: KBRHRZPPQDIMOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 543.67, ALogP 3.07, HBA 10, HBD 2, PSA 124.44, QED 0.46
Compound (SMILES): CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C1
InChIKey: INDDKWKJTWMRQK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.63, ALogP 4.3, HBA 7, HBD 3, PSA 121.93, QED 0.32
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: PPLKLWMLYWFKLF-QFIPXVFZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.59, ALogP 6.4, HBA 5, HBD 1, PSA 70.87, QED 0.3
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C#N)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: POODMQRETKLDHW-QKLQHJQFSA-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 BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 552.66, ALogP 2.66, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: NUIWWTJUSIMSHA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 625.15, ALogP 4.84, HBA 7, HBD 5, PSA 140.03, QED 0.09
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1ccc(N)c(Cl)c1)Cc1nnn(C)n1
InChIKey: BIUCYKAPVPAYSR-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC method
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 529.07, ALogP 3.24, HBA 8, HBD 2, PSA 122.27, QED 0.34
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)s1)C(=O)O
InChIKey: CADVOLMVMDOCSN-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.34, ALogP 2.58, HBA 4, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): CCCNNC(=O)CCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: MDQMXDZIXPLRSO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 460.62, ALogP 5.02, HBA 5, HBD 3, PSA 75.28, QED 0.25
Compound (SMILES): COCCNc1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: HQDBONKFHNHOIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)-mediated LIMK1 phosphorylation using cofilin as substrate by RapidFire assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 494.62, ALogP 3.99, HBA 6, HBD 2, PSA 100.63, QED 0.37
Compound (SMILES): CCO/C(C)=N/Oc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1
InChIKey: DTUWVASNTOJEIG-SUKHYTALSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.39, ALogP 4.64, HBA 4, HBD 0, PSA 47.89, QED 0.26
Compound (SMILES): C=C(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJNYGIIVPODFNB-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15084
Assay: Inhibition of recombinant PDIA6 (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.28, ALogP 3.97, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(N(C)C(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: NRBUPMVPVXUHGG-IYBDPMFKSA-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 BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532.65, ALogP 1.82, HBA 10, HBD 1, PSA 126.73, QED 0.49
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCN(Cc3nnc(-c4ccc(Cl)cc4Cl)o3)CC2)cc1
InChIKey: MRQNMVQACJDAEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 14380 nM (pChEMBL 4.840000152587891)
Descriptors: MW 513.86, ALogP 6.6, HBA 5, HBD 0, PSA 45.4, QED 0.29
Compound (SMILES): CN1CCC(Oc2ccc(-c3ccc4c(n3)C(=O)C(N)=CC4=O)cc2)CC1
InChIKey: CUVYSEVOHBYZIN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) by [1,4-14C] putrescine-based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.42, ALogP 2.44, HBA 6, HBD 1, PSA 85.52, QED 0.9
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCC(=O)[C@H](O)CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MCPVEPXHYRIJGU-NNXSRULWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 15790 nM (pChEMBL 4.800000190734863)
Descriptors: MW 544.65, ALogP -0.03, HBA 7, HBD 5, PSA 165.14, QED 0.26
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4cccc(O)c4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: BKYDUWBNJIRNBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 739.86, ALogP 8.08, HBA 9, HBD 5, PSA 161.57, QED 0.08
Compound (SMILES): CCCc1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cnn(C)c5)ccc43)cc2)on1
InChIKey: UCXVLBQPSPSVRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 440.51, ALogP 4.55, HBA 7, HBD 1, PSA 90.77, QED 0.4
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: WVJLEXKNGVZDAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.52, ALogP 4.05, HBA 8, HBD 2, PSA 113.52, QED 0.48
Compound (SMILES): N#Cc1nccc(C(=O)NCc2c[nH]c3ccccc23)n1
InChIKey: SJQMMYCDPIWIQP-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 360 mins by enzymatic analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 277.29, ALogP 1.76, HBA 4, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): C=CCC1(O)CCOC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: VMGMRYZJAOSIEH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 301.43, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCN[C@@H](Cc2c[nH]cn2)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZFVKTQKOLREBDY-YRGUDCOPSA-N
Target: L-histidine 2-aminobutanoyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9HUX4
Assay: Binding affinity to N-terminal his6-tagged Pseudomonas aeruginosa CntL assessed as dissociation constant by ITC analysis
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 464.51, ALogP -1.23, HBA 12, HBD 6, PSA 197.32, QED 0.2
Compound (SMILES): COc1nn([C@H]2C[C@H](C)N(C)C2)cc1-c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1OC(C)C
InChIKey: VHGJTSQWVHFZSO-ICSRJNTNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 593.71, ALogP 3.74, HBA 13, HBD 1, PSA 142.18, QED 0.29
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc5c(c4)CC[C@@H]5N4CCN(CCO)CC4)cc3)c2)cn1
InChIKey: HCSBCYBDUWUOCM-IMKBVMFZSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 635.81, ALogP 4.2, HBA 9, HBD 3, PSA 121.77, QED 0.24
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: SRUVYUBLNQJMKF-PMCHYTPCSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to NanoLuc-fused CRBN (unknown origin) transfected in permeabilized HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 786.27, ALogP 4.11, HBA 13, HBD 2, PSA 191.25, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc(SSC(=S)N2CCC(O)CC2)cc1
InChIKey: OTKGNBZJSQESCK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 45580 nM (pChEMBL 4.340000152587891)
Descriptors: MW 330.46, ALogP 3.08, HBA 6, HBD 1, PSA 66.61, QED 0.4
Compound (SMILES): CCc1nc(C(C)C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FJMDUDCBRAGNFT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 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 = 619.59 nM (pChEMBL 6.210000038146973)
Descriptors: MW 575.66, ALogP 7.79, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): Cc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: HPTMJUOUZRQKOC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 391.45, ALogP 4.53, HBA 4, HBD 1, PSA 76.38, QED 0.55
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C2(O)COC2)n1
InChIKey: PRQNIYNESRFPGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human CHK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.59, ALogP 1.88, HBA 11, HBD 2, PSA 113.57, QED 0.36
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: JNDYIJXDMOCXHB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 653.2, ALogP 6.22, HBA 7, HBD 5, PSA 140.03, QED 0.06
Compound (SMILES): O[C@H]1CC[C@H](n2cc(-c3ccc(CN4CCN(C5CCCC5)CC4)cc3)c3cnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc32)CC1
InChIKey: HHHXSRSFGUHAMK-WXUXXXNLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 686.75, ALogP 8.42, HBA 7, HBD 2, PSA 69.45, QED 0.19
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIKey: NOCVUEORRDQZJB-PMYIEUMKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin) incubated for 2 hrs
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 585.56, ALogP 2.67, HBA 5, HBD 2, PSA 122.61, QED 0.48
Compound (SMILES): Cc1ccnc2c(-c3ccc(Cl)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: LIQFPBBBSNQGAP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 325.76, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1F)NC1CC1
InChIKey: INUROAGHACZAHJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 519.91, ALogP 5.35, HBA 5, HBD 3, PSA 109, QED 0.3
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](N)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)NCC(=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: VMDXASVWCIIOGJ-UANKQKGFSA-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 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 3546.19
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCC4CO4)CC3)nc2n1C1CCCC1
InChIKey: HKIAQLBLDODFTJ-JHNFVTJISA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 426.57, ALogP 2.96, HBA 7, HBD 2, PSA 87.61, QED 0.66
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@H]1CCC(=O)O1
InChIKey: AWKFMJSRWRFQIH-MHASCOQHSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 530.56, ALogP 4.4, HBA 5, HBD 4, PSA 129.39, QED 0.28
Compound (SMILES): COc1cc(C)cc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12
InChIKey: YYZMSKFFWLYMCV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 4.54, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): Cc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: BKWFUBOAGSECHA-NWDGAFQWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 397.39, ALogP 2.75, HBA 7, HBD 1, PSA 99.73, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: VFUGZCXAEIJKKR-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.44, ALogP 5.07, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCN(C(=O)CCCCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)cn2)c2c(N)ncnc21
InChIKey: JDDRKTVCZSEINE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 872.05, ALogP 5.08, HBA 15, HBD 2, PSA 206.74, QED 0.11
Compound (SMILES): O=C(Nc1cccc2c(=O)[nH]c(-c3ccccc3)nc12)C(O)CO
InChIKey: NIROIJCUUGXFRQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (1 to 1014 residues) (unknown origin) incubated for 30 min in presence of NAD+ and DNA by enzymatic analysis
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.32, ALogP 0.88, HBA 5, HBD 4, PSA 115.31, QED 0.57
Compound (SMILES): Cc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: MZSKVJFAJBELCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 444.5, ALogP 2.41, HBA 9, HBD 2, PSA 124.08, QED 0.48
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(CN)CC4)cc3OC)n2)c2ccccc21
InChIKey: WAFJUCWERCAHHY-BMSJAHLVSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of full-length recombinant LSD1 (123 to 852 residues)(unknown origin)/CoREST (305 to 482 residues)(unknown origin) extracted from Escherichia coli using H3K4me2 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HRP/Amplex Red based fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 511.63, ALogP 4.69, HBA 8, HBD 3, PSA 110.33, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1
InChIKey: OHQKAWNURSNFSJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 544.61, ALogP 5.85, HBA 8, HBD 4, PSA 139.63, QED 0.09
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C(=O)NCC5CN(C)C5)cn4n3)n2)C[C@@H]1F
InChIKey: BSYSHMSRKMFGET-JTHBVZDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR phosphorylation in mouse BaF3 cells incubated for 3 hrs by microplate reader based analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 597.7, ALogP 2.38, HBA 12, HBD 2, PSA 123.31, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): CCC(c1cn(-c2ccc(C(=O)O)cc2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: PJVARGOPBXIWDR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 566.41, ALogP 4.69, HBA 10, HBD 1, PSA 129.95, QED 0.29
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4cnc(C(=O)NC)cc4C)CC3)cc2[nH]c1=O
InChIKey: LIRQECDVTOKYJU-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.53, ALogP 2.48, HBA 5, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccnc3[nH]ccc23)nc(N=S(C)(C)=O)n1
InChIKey: CKJNBDPIEOHIPS-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human HT-29 cells assessed as inhibition of S6 ribosomal protein phosphorylation at Ser 235/236 residue incubated for 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 2.6, HBA 7, HBD 1, PSA 96.36, QED 0.74
Compound (SMILES): CC#CCn1cc(N(CCC)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: BDLLCSYPMZVEEB-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora Kinase C (unknown origin) by mobility shift assay
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.55, ALogP 2.71, HBA 7, HBD 2, PSA 113.14, QED 0.52
Compound (SMILES): Cc1ccccc1-c1csc(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2)n1
InChIKey: YLUVGWCQSYEMOW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccsc2)cs1)NO
InChIKey: FCQATAMWPKTAHB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 355.44, ALogP 2.6, HBA 7, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): COc1ccc(-c2sc(NC(=O)CCCCC(C)=O)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: BTVXCSGUPUHFFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 568.72, ALogP 4.02, HBA 9, HBD 3, PSA 152.79, QED 0.31
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-GXSJLCMTSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6PDS3
Assay: Inhibition of mouse SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CC(=O)Cc1cccc(Cc2ccccc2)c1OC1CCN(C)CC1
InChIKey: ZWRFHZLVFSZYJX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.46, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1oncc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: SFERCLORGFKWPI-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at recombinant human GluN1/2B expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.31, ALogP 1.18, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-MVNQZMKCSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): Cn1cnc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c(C(N)=O)n3)cncc21
InChIKey: WPTZSFKIESNKBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.47, ALogP 2.1, HBA 9, HBD 2, PSA 124.08, QED 0.49
Compound (SMILES): CC(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cnn(C)c5)ccc43)cc2)on1
InChIKey: RNJRVURZHQSJRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 440.51, ALogP 4.72, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1
InChIKey: SCQHXMIMWDQIRJ-HCGLCNNCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 484.09, ALogP 5.96, HBA 6, HBD 3, PSA 73.31, QED 0.45
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCNCC1
InChIKey: OBVVESZTBNWRCW-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 = 3337 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.94, ALogP 3.49, HBA 5, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): O=C(O)c1cc2ccc(=O)oc2cc1O
InChIKey: SSYRTNYKCKNPJB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate preincubated for 10 mins followed by substrate addition for 20 mins by absorbance based analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 206.15, ALogP 1.2, HBA 4, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): CC(F)(F)CN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GLDUDEBNWQVOMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.48, ALogP 3.32, HBA 6, HBD 0, PSA 117.9, QED 0.22
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(C(C)(C)C)ccc2OC1
InChIKey: ZGKHLOUEBQRUQB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 379.46, ALogP 4.12, HBA 3, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: VHWKIKXBARDVGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 2389 nM (pChEMBL 5.619999885559082)
Descriptors: MW 603.72, ALogP 7.29, HBA 9, HBD 4, PSA 156.43, QED 0.06
Compound (SMILES): COc1ccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)cc1
InChIKey: LAFLKLWIJPLLQL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): Cl.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1
InChIKey: JDTITRHRZBTMMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.53, ALogP 4.91, HBA 7, HBD 4, PSA 117.9, QED 0.28
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-ZBJDZAJPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA IV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cncn4CCCCCCCCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: RUMQYEUDCFUZCJ-NHAIDHRXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 (unknown origin) using peptide-based substrate by Z'-LYTE kinase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1979.24
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GQFQWJCQTSEIGV-RLACGHOJSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 548.57, ALogP 4.14, HBA 4, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2F)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: NAHSFBAVSUSKTK-NRFANRHFSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-ProPhe-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.97, ALogP 4.33, HBA 10, HBD 1, PSA 126.63, QED 0.31
Compound (SMILES): CC#CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: XPOBVUCONZXHRQ-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 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 516.56, ALogP 4.93, HBA 7, HBD 2, PSA 124.5, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as inhibition of PRMT5-mediated symmetric demethyl-arginine (SDMA) level
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(OC)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZNNWBWXPBPIINH-XRUXVDJSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 140.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.54, ALogP 1.98, HBA 8, HBD 3, PSA 143.19, QED 0.44
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccccc2)cc14
InChIKey: IXIMMGAZGAMMRM-UPAYQMKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 398.51, ALogP 4.5, HBA 4, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2-c2ccccc2)o1
InChIKey: BSVRWJMURIJNSN-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 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.4, ALogP 5.56, HBA 3, HBD 2, PSA 79.54, QED 0.47
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: QEBYMEHWOXOGOE-KBKYJPHKSA-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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 512.42, ALogP 4.84, HBA 5, HBD 2, PSA 101.62, QED 0.27
Compound (SMILES): N#Cc1ccc(C2SCCC(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UHDUSYONWNOCAS-UHFFFAOYSA-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 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.46, ALogP 2.37, HBA 5, HBD 1, PSA 104.26, QED 0.89
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)n[nH]3)cc2)cn1
InChIKey: DIMFXCQCKDXKIB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.55, ALogP 4.63, HBA 6, HBD 2, PSA 93.42, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: QNDGYTOTVBWFDU-WRNCNIFXSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Gal-4 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 549.78, ALogP 2.81, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): CC[C@@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCC(F)F
InChIKey: MXDOLPJSGCLVEB-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 534.59, ALogP 3.41, HBA 10, HBD 3, PSA 143.79, QED 0.32
Compound (SMILES): COC1(C(=O)N[C@@H](CCCNC(=O)CCCCCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: HHLOGQNUDUOREV-DYJLHVNUSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 293.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1016.2
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)C4(NC(=O)c5ccn(S(C)(=O)=O)c5)CC4)n3)n2)C[C@H](C)O1
InChIKey: UPAKNXCRCLCRLQ-IYBDPMFKSA-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 BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 544.66, ALogP 2.33, HBA 10, HBD 2, PSA 135.52, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCC(F)CCl)cc1
InChIKey: BJTGEFXCGDAAQO-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.71, ALogP 1.45, HBA 4, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LPZJHUWUXKEHNU-KXFZGPLWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in HEK293 cells coexpressing Glo-Sensor22F assessed as inhibition of cAMP accumulation incubated for 15 mins by Microplate reader assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 602.73, ALogP 5.83, HBA 6, HBD 1, PSA 77.1, QED 0.26
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(-c2cccs2)n(-c2ccc(Cl)cc2)n1
InChIKey: YWFYRKSMQZRZDV-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 375.88, ALogP 3.75, HBA 5, HBD 2, PSA 67.15, QED 0.71
Compound (SMILES): CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: QBXFJFXCMHVPEV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 425.56, ALogP 3.35, HBA 6, HBD 0, PSA 71.33, QED 0.63
Compound (SMILES): CCCNNC(=O)CCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: GZWSDASEAKPFPR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.65, ALogP 5.41, HBA 5, HBD 3, PSA 75.28, QED 0.22
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C(C)=O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: NFAYVGBJYKNDKE-HSZRJFAPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 605.77, ALogP 3.92, HBA 11, HBD 1, PSA 119.92, QED 0.4
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)NCCO)n1
InChIKey: XYFMJRJGMZARFH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.52, ALogP 1.96, HBA 8, HBD 3, PSA 129.45, QED 0.49
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCOCC3)C[C@@H]2C1
InChIKey: USZWIHLKWIQQRF-FNLKRUPLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 G2019S mutant phosphorylation at S935 residue in HEK293 cells incubated for 2 hrs
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 405.55, ALogP 3.67, HBA 6, HBD 0, PSA 48.11, QED 0.67
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1
InChIKey: ADLBOSLAWNVKDS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 536.68, ALogP 3.53, HBA 7, HBD 3, PSA 127.76, QED 0.33
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OCCc1ccccn1
InChIKey: SCTHYJQNPOWQLH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at Ser209 residue in human U-937 cells incubated for 3 hrs by flow cytometry analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 351.8, ALogP 3.49, HBA 6, HBD 0, PSA 65.72, QED 0.55
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](C)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](CCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: UCRHBKGNVOLRCV-GTCSNXPRSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 4242.97
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\SCC(=O)N2C2CC2)cc1
InChIKey: IJLZGGYRBOLFLL-OWBHPGMISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 311.39, ALogP 1.06, HBA 5, HBD 1, PSA 92.83, QED 0.9
Compound (SMILES): COc1ccc(O)c(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)c1
InChIKey: AZWGYNPOHONFPQ-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 = 250.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cc(C)cs1
InChIKey: NZRFAVOFEMTIOF-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 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72