lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1)C(=O)O
InChIKey: OZKMQEXIBBMJLW-IXTKIZILSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 900.07, ALogP 0.65, HBA 11, HBD 8, PSA 323.59, QED 0.07
Compound (SMILES): CCOC(=O)C(Cn1cccn1)OC(=O)Nc1c(C)cccc1C
InChIKey: UYNXZEOXFLSYPF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.37, ALogP 2.68, HBA 6, HBD 1, PSA 82.45, QED 0.82
Compound (SMILES): Cn1ncc2c(NCc3ccc(Cl)cc3F)nc(NCCN)nc21
InChIKey: AKOIOBMEPTUPIO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 4748 nM (pChEMBL 5.320000171661377)
Descriptors: MW 349.8, ALogP 2.14, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): Oc1ccc(CCn2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)c(O)c1
InChIKey: OAODUBUEHHPRJT-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.48, ALogP 4.93, HBA 5, HBD 3, PSA 74.07, QED 0.42
Compound (SMILES): CCNC(=O)c1ccc2c(C3CCN(CC4(O)CCCCC4)CC3)c(-c3cccn(C)c3=O)nn2c1
InChIKey: SNJSQXSLYBJJFA-UHFFFAOYSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.64, ALogP 3.32, HBA 7, HBD 2, PSA 91.87, QED 0.55
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)/C=C/c1ccc(O)c(O)c1)C2
InChIKey: ONXXWBIXTWXGMP-VZUCSPMQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 615.15, ALogP 4.67, HBA 7, HBD 3, PSA 125.4, QED 0.15
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: MVZJZJSBEQPYBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 2070.5 nM (pChEMBL 5.679999828338623)
Descriptors: MW 942.05, ALogP 2.17, HBA 17, HBD 6, PSA 258.12, QED 0.04
Compound (SMILES): COC(=O)[C@@H](Cn1cncn1)NCc1cccc(OCc2cccc(-c3ccccc3)c2C)c1
InChIKey: HCSILABHNVKAFW-AREMUKBSSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-L1 incubated for 15 mins by ELISA method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.55, ALogP 4.16, HBA 7, HBD 1, PSA 78.27, QED 0.36
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: SIUGBIXWKZQFCU-OKEDDIKYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 818.27, ALogP 1.51, HBA 9, HBD 6, PSA 247.06, QED 0.13
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1O
InChIKey: ZDKXOYCUBUCMMV-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 20410 nM (pChEMBL 4.690000057220459)
Descriptors: MW 339.78, ALogP 5.09, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): Cc1ccc(CNc2nc(NC3CCCCC3N)nc3c2cnn3C)cc1Cl
InChIKey: CEJWUCHTTZFVLC-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 399.93, ALogP 3.62, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): CC(C)n1nnnc1C(c1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: RWAURFWYMMKMPG-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 414.92, ALogP 3.96, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1cnn(C)c1)=C2c1ccc(O)cc1
InChIKey: FVAOGIJQWXOYGN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.57, ALogP 3.44, HBA 7, HBD 1, PSA 93.89, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc(N3CCC(C)CC3)cc2)c2cc(Br)ccc2n1
InChIKey: JJVRUMCQXVMCED-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.36, ALogP 6.29, HBA 3, HBD 1, PSA 28.16, QED 0.55
Compound (SMILES): CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)cc(OC)c3)cc2)C1=O
InChIKey: XXRAJTONBHBJIY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Binding affinity to human CYP1A1 assessed as inhibition of conversion of 7-ethoicyresorufin into fluorescent resorufin by measuring inhibition constant preincubated for 5 mins followed by NADH addition measured every minute for 15 mins by EROD assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.54, ALogP 3.9, HBA 6, HBD 0, PSA 85.38, QED 0.4
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O[N+](=O)[O-])s1
InChIKey: VKCAQRWRODGNMT-BURFUSLBSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 550.94, ALogP 2.34, HBA 13, HBD 1, PSA 169.95, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc(CN3CCC4(CCC4)C3)cc2)[C@@H](O)[C@H]1O
InChIKey: FJLHJBBKTBGSDZ-IYERYRBDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 512.45, ALogP 3.6, HBA 7, HBD 3, PSA 100.43, QED 0.49
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(-c3ccoc3)c2)c1
InChIKey: DJAKIQNVFZYHLP-OWOJBTEDSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 19720 nM (pChEMBL 4.710000038146973)
Descriptors: MW 294.31, ALogP 4.23, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): O=C(Nc1c2c(nn1-c1cc(F)cc(F)c1)CSC2)c1cccc2ccccc12
InChIKey: BYLGENYXVLGKBV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 407.45, ALogP 5.3, HBA 4, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1coc2ccc(O)cc2c1=O
InChIKey: MYNLEHRYCORFGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: XQIGYJSULYZRBR-XTSYVAIMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1743.08
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-QNILMXGZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Wuhan-Hu-1 MPro expressed in Escherichia coli using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pretreated with enzyme for 10 mins followed by substrate addition by FRET assay
Measurement: Ki = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc(Cl)cc4)c3n2)cn1
InChIKey: COWXCHDWYIWXAE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 407.91, ALogP 4.47, HBA 6, HBD 0, PSA 56.07, QED 0.42
Compound (SMILES): COc1cc2c(C(=O)N(C)Cc3ccncc3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: DEROTKSMHAHFRJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 3.74, HBA 7, HBD 0, PSA 76.9, QED 0.41
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cccc(Br)c1
InChIKey: GTGGSCVIIRKEOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 436.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 477.32, ALogP 4.47, HBA 6, HBD 2, PSA 107.72, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1cnc2cc(C(=O)NCC[n+]3ccc(N)cc3)ccn12.O=C[O-]
InChIKey: IFLQFESVUBEYQG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.43, ALogP 1.91, HBA 6, HBD 2, PSA 102.33, QED 0.52
Compound (SMILES): CCCN1CCOCCc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: GBKSTUMREALLDP-AJQTZOPKSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 587.76, ALogP 4.35, HBA 6, HBD 3, PSA 100.13, QED 0.36
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCc4cccnc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: SJACEMSZVUVEEJ-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 464.49, ALogP -0.21, HBA 11, HBD 4, PSA 166.23, QED 0.3
Compound (SMILES): CC(C)(C)n1nc(-c2nc3ccccc3s2)cc1-c1ccccc1
InChIKey: XBFBADRZGAGZIQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 314.04 nM (pChEMBL 6.5)
Descriptors: MW 333.46, ALogP 5.58, HBA 4, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)c(C1=C(c3ccccc3[N+](=O)[O-])C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: CEJMOSLQGZHACR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 455.47, ALogP 3.71, HBA 7, HBD 1, PSA 112.06, QED 0.26
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ncccn2)c(=O)cc1-c1cc(F)cc(F)c1
InChIKey: VSBTUQVYMIXISB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 1 hrs by ELISA assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 385.37, ALogP 2.74, HBA 6, HBD 1, PSA 89.77, QED 0.73
Compound (SMILES): O=C(/C=C/C(=O)c1ccc(F)c(F)c1)NCCOCCOCCNC(=O)c1cccnc1Oc1ccccc1
InChIKey: CCYSLCYNUZNWEM-ZHACJKMWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to JNK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 539.54, ALogP 3.47, HBA 7, HBD 2, PSA 115.85, QED 0.17
Compound (SMILES): CCCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1
InChIKey: VBMFDVSLSLWWJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 593.75, ALogP 6.21, HBA 9, HBD 2, PSA 105.04, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1Cl
InChIKey: BVCADWQNQNIQGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 218.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 521.97, ALogP 3.98, HBA 9, HBD 4, PSA 144.9, QED 0.23
Compound (SMILES): Cc1nsc(NC(=O)c2cccc(C(F)(F)F)c2Cl)c1C(=O)NCc1ccc(Cl)cc1
InChIKey: CCQPNPLMEKYHFN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1627 nM (pChEMBL 5.789999961853027)
Descriptors: MW 488.32, ALogP 5.96, HBA 4, HBD 2, PSA 71.09, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)NC1CCC1
InChIKey: HXMKXBUAZPLIPM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 514.59, ALogP 6.32, HBA 7, HBD 2, PSA 123.72, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: BCZFLLULHAKCQX-XTALXFPISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 10192 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1419.75
Compound (SMILES): CCc1cnc2c(c1)[C@@H](N1CCOc3c(cc(Cn4ccnc4)cc3-c3cn(C)nc3C(F)(F)F)C1=O)CCC2
InChIKey: UNJHUGGXCYVFOK-VWLOTQADSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 550.59, ALogP 5.22, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CC[C@H](O)C2)s1
InChIKey: FENLBOLPIJDBKQ-NWDGAFQWSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 461.93, ALogP 3.51, HBA 9, HBD 2, PSA 119.35, QED 0.53
Compound (SMILES): OC[C@H](O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: PQQOKJLKOKGORT-OAHLLOKOSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.39, ALogP 4.16, HBA 8, HBD 5, PSA 115.22, QED 0.3
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCN2CCC3(CCC3)C2)[C@@H](O)[C@H]1O
InChIKey: NCIWOMQUDFJFDC-AOFMDEIUSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 23.94 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.42, ALogP 2.61, HBA 8, HBD 3, PSA 109.66, QED 0.42
Compound (SMILES): O=C(Nc1snnc1C(=O)NCc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1
InChIKey: YXAQEPQDMOXJMX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 440.83, ALogP 4.39, HBA 5, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCc4cn(-c5cccc(Br)c5)nn4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: SDENDBKQMXVLDA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 9449 nM (pChEMBL 5.03000020980835)
Descriptors: MW 614.51, ALogP 6.82, HBA 7, HBD 1, PSA 90.52, QED 0.22
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(C(=O)Nc4cc(F)ccc4F)c(Cl)cn3)nc3c2cnn3C(C)C)n[nH]1
InChIKey: JEWLTBAFKJFWSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 552.98, ALogP 5.37, HBA 9, HBD 4, PSA 138.33, QED 0.2
Compound (SMILES): Cc1nc(-c2ccc(CNc3cc(-c4cnc5cc(OCCN6CCC(=O)N(C)CC6)ccn45)ncn3)cc2)co1
InChIKey: PQVSUVLFLVTQMW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 552.64, ALogP 3.91, HBA 10, HBD 1, PSA 113.92, QED 0.29
Compound (SMILES): FC(F)(F)Oc1ccc2c(c1)[I+]c1cc(OC(F)(F)F)ccc1-2
InChIKey: WFSJWZOVEAHCBP-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 447.09, ALogP 1.59, HBA 2, HBD 0, PSA 18.46, QED 0.44
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIKey: GFJBFJGNXDVDDX-RDVIWEACSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 287.41, ALogP 2.06, HBA 3, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): Cc1cc2cccc(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1.Cl
InChIKey: KDIVCCWYANZGPG-MRFVOJSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 499.61, ALogP 3.54, HBA 5, HBD 4, PSA 97.82, QED 0.44
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1CCN(C(C)C)CC1
InChIKey: XNYJSGQZKSUSJE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.62, ALogP 2.64, HBA 9, HBD 1, PSA 93.22, QED 0.47
Compound (SMILES): CC(=O)N1CCC[C@@H](Cn2c(-c3cc(C)c(=O)n(C)c3)nc3ccccc32)C1
InChIKey: MNTDAFSSVDSOMT-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.48, ALogP 2.97, HBA 5, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3CCOCC3)nc(N3CCCCC3)n2)cn1
InChIKey: XLHGPALQKMSBLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 1383 nM (pChEMBL 5.860000133514404)
Descriptors: MW 390.44, ALogP 3.34, HBA 7, HBD 1, PSA 90.05, QED 0.86
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(N)=O
InChIKey: QNMAWVASMPVFIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 460.5, ALogP 5.14, HBA 7, HBD 2, PSA 137.71, QED 0.41
Compound (SMILES): Cc1noc(C)c1-c1ccc(N[C@H](C)c2ccc(F)cc2)nc1
InChIKey: LESUERDEUNCQKX-LLVKDONJSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 311.36, ALogP 4.67, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): NC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(=O)CO)c1
InChIKey: WZZRMHNZPRSPIH-DWIQEWEKSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.94, ALogP 0.34, HBA 8, HBD 4, PSA 154.8, QED 0.28
Compound (SMILES): CN(C)C1CN(CC(=O)Nc2ccc(-c3ccc4ncn(-c5ccc6c(c5)N(S(C)(=O)=O)CC6)c4c3)cc2)C1
InChIKey: FLWQOSNHIXGMPX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 544.68, ALogP 3.2, HBA 7, HBD 1, PSA 90.78, QED 0.38
Compound (SMILES): N#CCNC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIKey: BWIBNEYCDPQBGE-UHFFFAOYSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP in HEK293T cells incubated for 24 hrs by Promega Dual-Luciferase Reporter Assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 370.33, ALogP 4.9, HBA 3, HBD 1, PSA 62.12, QED 0.66
Compound (SMILES): CC(C)Cn1cc(C(NS(=O)(=O)C2CC2)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIKey: NECDAWXLCJDWTH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.52, ALogP 6.67, HBA 3, HBD 1, PSA 51.1, QED 0.36
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]ncc3c2)C(=O)N1
InChIKey: XDVWHWQSQJFRPP-MEFZMRIGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 310.4 nM (pChEMBL 6.510000228881836)
Descriptors: MW 341.42, ALogP 2.04, HBA 5, HBD 3, PSA 91.4, QED 0.7
Compound (SMILES): COc1cc(CC(=O)Nc2nc(C)c(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4)c3)s2)cc(OC)c1
InChIKey: WXJXJLGSWLSGHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.66, ALogP 5.13, HBA 8, HBD 2, PSA 115.85, QED 0.28
Compound (SMILES): OCc1ccc2nc(Cn3cc(-c4cc(F)cc5[nH]ncc45)nn3)cn2c1
InChIKey: HZJJHUPEJNXBQJ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 363.36, ALogP 2.15, HBA 7, HBD 2, PSA 96.92, QED 0.51
Compound (SMILES): Cc1nc(N[C@H]2CCN(C(=O)Cc3ccc(F)cc3)C2)ccc1-c1ncn(C)n1
InChIKey: VIGXCGHNOOQSDT-KRWDZBQOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 394.45, ALogP 2.58, HBA 6, HBD 1, PSA 75.94, QED 0.72
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4ccsc4c3)c3ccccc3n2)n1
InChIKey: SDAUFRXBVLIRJW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 5.96, HBA 5, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(-c3ccc4ncn(-c5cccc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIKey: MWMVJAWMDKKADD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 1576 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.62, ALogP 3.84, HBA 6, HBD 2, PSA 99.57, QED 0.43
Compound (SMILES): CN1CCC(C(=O)Nc2ccc3c(c2)/C(=C2/S/C(=N/c4cccc(Cl)c4Cl)NC2=O)C(=O)N3)CC1
InChIKey: UKWLGNHJPRCBDE-ZZEZOPTASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by kinase profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.44, ALogP 4.49, HBA 6, HBD 3, PSA 102.9, QED 0.51
Compound (SMILES): CC(=O)c1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: USTXXNXEWGUVMF-NNPDBWTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 527.62, ALogP 3.44, HBA 6, HBD 4, PSA 114.89, QED 0.38
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)nn1
InChIKey: YYXGVBSEOCIEBK-PNWZFYCNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 576.65, ALogP 2.75, HBA 11, HBD 4, PSA 140.35, QED 0.21
Compound (SMILES): CC(=O)N1CCCN(C(=O)C2CCCN(C(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
InChIKey: WQQINJZHEYGUSV-XPEBGORWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 595.76, ALogP 4.63, HBA 4, HBD 2, PSA 102.06, QED 0.53
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)O)c1ccc(-c2ccnnc2)nn1
InChIKey: PSZXSSZMVFTMAP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.19, ALogP 2.65, HBA 6, HBD 2, PSA 117.96, QED 0.69
Compound (SMILES): COC(=O)c1ccc(/C=C2/C(=O)N(c3nc(-c4cccc(C)c4)cs3)N=C2C)cc1
InChIKey: IGPMFNPIXAHGFI-XDHOZWIPSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 20480 nM (pChEMBL 4.690000057220459)
Descriptors: MW 417.49, ALogP 4.71, HBA 6, HBD 0, PSA 71.86, QED 0.46
Compound (SMILES): CCN(c1ccc(OCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: JJTMTASBCAONSQ-OTANJZTMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 992.23, ALogP 7.19, HBA 12, HBD 5, PSA 207.93, QED 0.06
Compound (SMILES): C[C@](O)(Cn1cc(Cl)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: VQPCUPSWQUHUJV-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.8, ALogP 4.71, HBA 4, HBD 2, PSA 78.05, QED 0.58
Compound (SMILES): N#Cc1ccc(N2CCC3(CCN(c4ccccc4)CC3)C2)cc1Cl
InChIKey: ZIGLHDSFZNSAOP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of Fluormone AL Green from androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.88, ALogP 4.71, HBA 3, HBD 0, PSA 30.27, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5cncnc5)c4)c3c2)cc1
InChIKey: PJQKELJOOVTUFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 503.52, ALogP 4.27, HBA 7, HBD 3, PSA 142.62, QED 0.33
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CN(C)CCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: UEPYLOKQZGRZNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 16.91 nM (pChEMBL 7.769999980926514)
Descriptors: MW 742.32, ALogP 7.21, HBA 8, HBD 2, PSA 112.46, QED 0.11
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(Oc3cccc(Cl)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KUBGJTUDPVPOLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 584.89, ALogP 6.81, HBA 5, HBD 1, PSA 84.66, QED 0.26
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C(C)(C)C)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: LOJQAAWJKRUOCL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 18.98 nM (pChEMBL 7.71999979019165)
Descriptors: MW 675.88, ALogP 5.81, HBA 8, HBD 2, PSA 104.1, QED 0.26
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(c4ccc(Cl)cn4)(c4ccc(Cl)cn4)NC3=O)cc21)C(C)(C)C
InChIKey: UBKUWLPVAARFAY-CQSZACIVSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.42, ALogP 4.85, HBA 6, HBD 2, PSA 105.03, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N2C(=O)N[C@@H](C)C2=O)CNC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)/C=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C1=O.[Na+]
InChIKey: ZGNQCCONQSAQJP-GJPLNNHUSA-M
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreatic alpha chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 860.97, ALogP -0.3, HBA 13, HBD 8, PSA 299.47, QED 0.09
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccc(Br)cc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: CMCTUXOATJSCMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 9172 nM (pChEMBL 5.039999961853027)
Descriptors: MW 587.31, ALogP 5.84, HBA 4, HBD 2, PSA 81.33, QED 0.31
Compound (SMILES): CN1CCc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3=O
InChIKey: SCKTXZXEJSBGHV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 327.34, ALogP 0.08, HBA 5, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): CCSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: WKUZMIJZHPILRJ-RXMQYKEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.32, ALogP 0.65, HBA 7, HBD 3, PSA 99.61, QED 0.53
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1
InChIKey: KLOQXRDEFPIYDU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.4, ALogP 1.63, HBA 6, HBD 3, PSA 110.16, QED 0.79
Compound (SMILES): CCOc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(CCOC)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: FNPUVQHHLCHJOO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 562.58, ALogP 4.26, HBA 10, HBD 0, PSA 96.53, QED 0.26
Compound (SMILES): N#Cc1ccc(N(CCc2ccc(OS(N)(=O)=O)c(F)c2)n2cnnc2)cc1
InChIKey: ZHPYONHKWIBSAO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.41, ALogP 1.38, HBA 8, HBD 1, PSA 127.13, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: DZCUDMXUMSHGPQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 293.37, ALogP 3.76, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Cc1cccc(Cl)c1)N[C@H](CCc1nnn[nH]1)Cc1ccc(C(F)(F)F)cc1
InChIKey: BJWVWHCTRIWRTC-QGZVFWFLSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.85, ALogP 3.77, HBA 4, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)n1
InChIKey: GNKDEAIUJIANED-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 356.39, ALogP 4.47, HBA 6, HBD 1, PSA 69.16, QED 0.58
Compound (SMILES): Nc1nn(-c2nc(Nc3ccccc3OC(F)(F)F)nc3[nH]ccc23)c2ccccc12
InChIKey: DNWHDRMKDXJVGR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 425.37, ALogP 4.52, HBA 7, HBD 3, PSA 106.67, QED 0.39
Compound (SMILES): CCOc1cncc(-c2cnc(NC(=O)C(CCOC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: CUVIWHPHMPPNCA-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 531.57, ALogP 2.53, HBA 10, HBD 2, PSA 158.18, QED 0.36
Compound (SMILES): COc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4sccn34)nn2)cc1
InChIKey: MVWOTHBZHSLMSD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 421.91, ALogP 5.03, HBA 7, HBD 0, PSA 57.24, QED 0.4
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NN(C)C)C1
InChIKey: DLYLJFYWBLCCPZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 12.03 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.05, ALogP 4.87, HBA 6, HBD 1, PSA 63.27, QED 0.45
Compound (SMILES): NS(=O)(=O)n1ccc(-c2ccc(C3CCNCC3)cc2)c1C(=O)O
InChIKey: SYMAXUCOVKFWPD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin) using nitrocefin as substrate incubated for 30 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.41, ALogP 1.37, HBA 5, HBD 3, PSA 114.42, QED 0.77
Compound (SMILES): Cl.c1ccc(Cn2ccc3c(N[C@H]4CCNC4)nc4ccccc4c32)cc1
InChIKey: XZVHEEHTXDGSFH-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 342.45, ALogP 4.01, HBA 4, HBD 2, PSA 41.88, QED 0.59
Compound (SMILES): COCC(Oc1cc(C(=O)O)cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)c1ccccc1
InChIKey: QJJVQRXEAXINDR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 520.39, ALogP 5.96, HBA 6, HBD 3, PSA 113.54, QED 0.26
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)C3CC35CNC5)CCN42)c1C(F)(F)F
InChIKey: LZBVNUIARCGWOW-IJXZTRCJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 673.14, ALogP 3.75, HBA 10, HBD 2, PSA 121.97, QED 0.41
Compound (SMILES): Cc1cccc(C2c3ccsc3CCN2C(=O)CNCCC(C)C)n1
InChIKey: XYSJTDVWWAQNPA-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 357.52, ALogP 3.56, HBA 4, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc[nH]n4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MJPBPIWGCQZFJE-MOROJQBDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 425.41, ALogP -0.6, HBA 11, HBD 5, PSA 182.02, QED 0.28