lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(Sc3ncc(N4CCC(C)(N)CC4)nc3N)c2Cl)c1
InChIKey: NEEQJYOUGLJMBD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 514.06, ALogP 4.83, HBA 8, HBD 4, PSA 131.42, QED 0.37
Compound (SMILES): Cc1oc2ccc(OCc3cc(F)ccc3Cl)cc2c1C(=O)O
InChIKey: DPRSUHAPJSCANX-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of Pendrin (unknown origin) transfected in rat FRT cells assessed as reduction in Cl-/I- ions exchange by YFP fluorescence quenching assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 334.73, ALogP 4.81, HBA 3, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)COc2ccc(-c3cnc4ccccn34)nc21
InChIKey: SYVMVOGMTMPBEH-OAHLLOKOSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 370.41, ALogP 3.88, HBA 5, HBD 0, PSA 59.73, QED 0.55
Compound (SMILES): Oc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: YLVBHDCCNJRHMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 313.21, ALogP 4.51, HBA 2, HBD 3, PSA 44.29, QED 0.56
Compound (SMILES): Cc1cc(C)on1
InChIKey: FICAQKBMCKEFDI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 60 mins by TR-FRET analysis
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 97.12, ALogP 1.29, HBA 2, HBD 0, PSA 26.03, QED 0.49
Compound (SMILES): CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(Cl)cc1Cl.Cl
InChIKey: LUUTYBXTNDLJKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of SHIP-1 (unknown origin) by malachite green solution based fluorescence polarization analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.36, ALogP 5.53, HBA 3, HBD 1, PSA 30.95, QED 0.59
Compound (SMILES): O=C(O)c1cnn(-c2ccc(-c3ccnc4ccccc34)cn2)c1
InChIKey: CQAQUNAKQZAWNN-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 316.32, ALogP 3.18, HBA 5, HBD 1, PSA 80.9, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(=O)N2CCC[C@H]2C(=O)N2CCO[C@H](c3ccccc3)C2)cc1
InChIKey: BLEFHVCSGRIQEP-AWCRTANDSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 727.72, ALogP 5.07, HBA 7, HBD 3, PSA 145.71, QED 0.19
Compound (SMILES): COc1ccc(F)cc1-c1c(C(=O)O)[nH]c2c1CCc1ccccc1-2
InChIKey: KBBJMRPVRPWTOR-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 337.35, ALogP 4.29, HBA 2, HBD 2, PSA 62.32, QED 0.75
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCC2(CC1)OCCO2
InChIKey: ATHCEZCHDFNLNB-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.31, ALogP 4.08, HBA 6, HBD 0, PSA 68.96, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(Sc3ncc(N4CCC(C)(N)CC4)nc3N)c2Cl)cc1
InChIKey: HTUADYYLQOIGKH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.06, ALogP 4.83, HBA 8, HBD 4, PSA 131.42, QED 0.37
Compound (SMILES): Cc1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: VOAJDAPLFZWRAJ-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) extracted from Escherichia coli BL21 (DE3) cells using RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 35 mins by FRET analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 465.62, ALogP 4.48, HBA 4, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): COCCNc1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: HQDBONKFHNHOIU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.62, ALogP 3.99, HBA 6, HBD 2, PSA 100.63, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2ccnc2)cc1F
InChIKey: DCLCVFKHQJWTEU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 407.42, ALogP 3.88, HBA 5, HBD 1, PSA 64.74, QED 0.55
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(B(O)O)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: PXXFMWOJHMQYLO-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 535.77
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: GHQVVWMJVDQCMI-PMACEKPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 2.76, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CCO/C(C)=N/Oc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1
InChIKey: DTUWVASNTOJEIG-SUKHYTALSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 323.39, ALogP 4.64, HBA 4, HBD 0, PSA 47.89, QED 0.26
Compound (SMILES): C[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(CO)C(N)=O)cc2)c2cnc3cc(Cl)nn3c21
InChIKey: LJRCDKGIVLFIPG-LZQZEXGQSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of full length his-tagged MALT1 (1 to 824 residues) (unknown origin) expressed in Baculovirus infected in insect cells using tetrapeptide-LSR-AMC as fluorescent substrate preincubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.84, ALogP 3.55, HBA 6, HBD 2, PSA 96.75, QED 0.53
Compound (SMILES): C=CC(=O)NCc1c(CNC(=O)c2cnc3n2CCOC3)ccc(Oc2ccc(F)cc2)c1F
InChIKey: UJRGQOHSNOLBBY-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 468.46, ALogP 3.22, HBA 6, HBD 2, PSA 94.48, QED 0.5
Compound (SMILES): C=C(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJNYGIIVPODFNB-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 319.28, ALogP 3.97, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): Cc1ccc(C)c(NC(=O)SOS(N)(=O)=O)c1
InChIKey: SNGYZACBMCBESW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human CA VB-catalysed CO2 hydration activity assessed as inhibition constant pre-incubated for 15 mins by stopped-flow instrument method
Measurement: Ki = 515.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 276.34, ALogP 1.7, HBA 5, HBD 2, PSA 98.49, QED 0.82
Compound (SMILES): CCCn1cc(-n2c(CC)c(C(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)c(Cl)cc32)cn1
InChIKey: RPQILFABIYRLOO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 498.94, ALogP 5.55, HBA 6, HBD 2, PSA 98.38, QED 0.33
Compound (SMILES): C[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCC3CNC(=O)C3)cc2)c2cnc3cc(Cl)nn3c21
InChIKey: LGLOCGGRODEZNZ-IZDZDFDMSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of full length his-tagged MALT1 (1 to 824 residues) (unknown origin) expressed in Baculovirus infected in insect cells using tetrapeptide-LSR-AMC as fluorescent substrate preincubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 582.96, ALogP 4.35, HBA 6, HBD 2, PSA 91.63, QED 0.44
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c3c2COC3)C1
InChIKey: HSRUKHCWGFOADK-QMHKHESXSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 534.69, ALogP 4.05, HBA 8, HBD 2, PSA 113.68, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LDKMRKUZLFJRJY-ZGGCLWGFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1550.81
Compound (SMILES): Cc1oc(-c2cc(F)cc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: HYHRRELJZOQTRH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.45, ALogP 4.35, HBA 7, HBD 1, PSA 80.49, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc(F)cc2)cnc1N
InChIKey: KYAJWWVGEYDQGW-YVEFUNNKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.43, ALogP 3.05, HBA 4, HBD 2, PSA 88.32, QED 0.8
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CC(C)N2CCOCC2)ns1
InChIKey: YWQLDSVHBFKKCL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 480.51, ALogP 4.64, HBA 7, HBD 1, PSA 80.49, QED 0.55
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 full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 532.65, ALogP 1.82, HBA 10, HBD 1, PSA 126.73, QED 0.49
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3cccc(Cl)c3)n2c1
InChIKey: KIMCOOKLVKTMHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 393.85, ALogP 5.28, HBA 3, HBD 1, PSA 46.4, QED 0.51
Compound (SMILES): COc1ccc(CNC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: OYMNOTRXACQUBG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 398.46, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1cccc(F)c1F)CCc1ccccc1-2
InChIKey: KDTJGDUVOJATPM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 325.31, ALogP 4.42, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CCN(CC)c1cc2c(C(F)(F)F)cc(=O)oc2cc1OCc1ccc(Br)cc1
InChIKey: HHQRZMHLLCEAOW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.29, ALogP 6, HBA 4, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): COc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)cc2)cc1F
InChIKey: VWZPTPNMHMJVEU-FQEVSTJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.54, ALogP 4.46, HBA 6, HBD 1, PSA 80.1, QED 0.48
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccnc(O)c1
InChIKey: QYNJYTRTQJFFKB-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.38, ALogP 4.13, HBA 3, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): Cc1cc(NCCOCCO)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: URWKFBIRJTUXIJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1379 nM (pChEMBL 5.860000133514404)
Descriptors: MW 326.4, ALogP 2.43, HBA 6, HBD 2, PSA 71.68, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1
InChIKey: FQYGMNQDIWNLGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3484 nM (pChEMBL 5.460000038146973)
Descriptors: MW 545.55, ALogP 1.88, HBA 8, HBD 4, PSA 175.27, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: FIZVTRIZEQPPIJ-GBKKEIANSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 4041.75
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4ccc(SC(F)(F)F)cc4)c(=O)c3C2)c1
InChIKey: AZWUZLWASYBGBS-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 472.49, ALogP 3.63, HBA 6, HBD 1, PSA 81.89, QED 0.57
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)C12CC1C2
InChIKey: IBIUNSXQCUVHJS-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 291.3, ALogP 1.84, HBA 5, HBD 1, PSA 73.86, QED 0.84
Compound (SMILES): CCCN(CCC)CCCOc1cc2nc(N3CCCCCCCC3)nc(N(C)C3CCN(C(C)C)CC3)c2cc1OC
InChIKey: FNWNOPHTAPLQSK-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 596.91, ALogP 7, HBA 8, HBD 0, PSA 57.2, QED 0.22
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)NCCN(C)C
InChIKey: BVYGLIRLQRENFK-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.36, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCN(Cc3nnc(-c4ccc(Cl)cc4Cl)o3)CC2)cc1
InChIKey: MRQNMVQACJDAEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 513.86, ALogP 6.6, HBA 5, HBD 0, PSA 45.4, QED 0.29
Compound (SMILES): CCCCC(=O)N1CCC2(CC1)CN(c1ccccc1-c1nnn[nH]1)C2
InChIKey: DPLLAGCUVRNQGA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 354.46, ALogP 2.49, HBA 5, HBD 1, PSA 78.01, QED 0.89
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) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.42, ALogP 2.44, HBA 6, HBD 1, PSA 85.52, QED 0.9
Compound (SMILES): COc1cccc2c(N3CCC(F)(CNS(N)(=O)=O)CC3)ncnc12
InChIKey: FKCWOUIXAHGQRR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 369.42, ALogP 0.74, HBA 6, HBD 2, PSA 110.44, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2)c1
InChIKey: UEBZRUWYNOHTJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 88.63 nM (pChEMBL 7.050000190734863)
Descriptors: MW 517.63, ALogP 5.91, HBA 5, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C(=O)N[C@@H](COC(C)(C)C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: JXBADJYZQFTIMU-QHCPKHFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.231 nM (pChEMBL 9.640000343322754)
Descriptors: MW 577, ALogP 5.93, HBA 5, HBD 3, PSA 109.42, QED 0.31
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: KTZMOEZLUONAEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 608.61, ALogP 3.8, HBA 5, HBD 1, PSA 84.4, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2[nH]1
InChIKey: WHPYDSWRDBIGJL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in VAF347-stimulated human HepG2 cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.39, ALogP 4.13, HBA 3, HBD 2, PSA 62.71, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3ccccc3Cl)cc1)CC2
InChIKey: ZTRJWBJIGYPPMF-ULDVOPSXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 31.64 nM (pChEMBL 7.5)
Descriptors: MW 555.08, ALogP 7.63, HBA 6, HBD 1, PSA 75.52, QED 0.22
Compound (SMILES): Nc1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: FSMYDOMJSZIHRO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 436.54, ALogP 3.52, HBA 5, HBD 2, PSA 105.39, QED 0.56
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 wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 440.51, ALogP 4.55, HBA 7, HBD 1, PSA 90.77, QED 0.4
Compound (SMILES): N#Cc1ccccc1NC(=O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: ZVZXHJUMFZWIJL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 5.22, HBA 3, HBD 1, PSA 66.03, QED 0.56
Compound (SMILES): Cc1ccc(-n2nc(-c3cn(-c4ccccc4)c4ccccc34)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2N)cc1
InChIKey: WYRWAUNQVGNSNW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 38380 nM (pChEMBL 4.420000076293945)
Descriptors: MW 528.57, ALogP 6.53, HBA 7, HBD 2, PSA 121.01, QED 0.19
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1c[nH]c2ccc(Br)cc12
InChIKey: KZQILGOYJAIOBN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 410.17, ALogP 4.9, HBA 3, HBD 3, PSA 75.38, QED 0.56
Compound (SMILES): CC1(N)CCN(c2nc3ncc(Sc4cccc(N)c4Cl)nc3s2)CC1
InChIKey: STILWQIKRPEAKY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 953.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 406.97, ALogP 3.79, HBA 8, HBD 2, PSA 93.95, QED 0.64
Compound (SMILES): CC(C)(O)c1nc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cs1
InChIKey: ZMEAOBWKTURBPF-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CCOCC3)nc2OCC(F)(F)F)c1
InChIKey: UREQYZLUIZRHGU-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 439.43, ALogP 3.11, HBA 6, HBD 1, PSA 72.92, QED 0.71
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c3cnn(C)c23)C1
InChIKey: ZXMJVTWQLCHWOS-YVEFUNNKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.54, ALogP 3.1, HBA 8, HBD 2, PSA 119.03, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)N1CCCc2cc(N3CCN(C(=O)C4CCOCC4)CC3)ccc21
InChIKey: MYQWBTORUDVMAU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 512.68, ALogP 2.89, HBA 5, HBD 0, PSA 73.4, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(NC(=O)NCc4ccc(S(N)(=O)=O)cc4)cc3CN1CC2
InChIKey: BRAXTHBKPCCWBM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 17.27 nM (pChEMBL 7.760000228881836)
Descriptors: MW 522.63, ALogP 3.33, HBA 6, HBD 3, PSA 122.99, QED 0.46
Compound (SMILES): Cc1cc(Oc2ccc(NC(=O)c3sc(-c4ccccn4)nc3C)cc2)c2nncn2n1
InChIKey: LLUMTHFIUJRVRX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 443.49, ALogP 4.3, HBA 9, HBD 1, PSA 107.19, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(CNC(=O)OC(C)(C)C)CC4)cc3OC)n2)c2ccccc21
InChIKey: SCPIZSGBEMNGAT-VPYROQPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 611.75, ALogP 6.25, HBA 9, HBD 3, PSA 122.64, QED 0.19
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c2ccc3ccccc3c2N1
InChIKey: CRGONHOFLDXTQH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 475.5, ALogP 4.79, HBA 4, HBD 2, PSA 95.58, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(-c4ccc(F)cc4)n3)cc2)CC1
InChIKey: ZILNFWRFLUYGTD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 521.57, ALogP 3.29, HBA 8, HBD 0, PSA 97.63, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Br)c1)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: XSUFBECJJQUMKB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of N-terminus SYYHHHHHH-tagged human fructose 1,6-bisphosphatase C128S mutant extracted from Escherichia coli BL21 (DE3) cells using fructose1,6-bisphosphate as substrate assessed as NADP+ reduction to NADPH in presence of NADP+, PGI and G6PDH by spectrophotometric analysis
Measurement: IC50 = 71800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 509.77, ALogP 4.26, HBA 5, HBD 3, PSA 117.26, QED 0.44
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1CC12CCCCC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: BVVCOIVNFCXISG-GPNIZQGCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 568.69, ALogP 6.8, HBA 4, HBD 4, PSA 107.11, QED 0.16
Compound (SMILES): Clc1cc(Nc2ncnc3ccccc23)ccc1OCc1ccccc1
InChIKey: MQUSWPWQXVBYLV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using E(EDAS)TSAVLQSGFRK(DABCYL) as substrate by fluorescence based analysis
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.83, ALogP 5.61, HBA 4, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: WVJLEXKNGVZDAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 499.52, ALogP 4.05, HBA 8, HBD 2, PSA 113.52, QED 0.48
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4cc(-c5ccccc5)nn4C)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: MEHBGGFKOJFPJL-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 482.59, ALogP 4.94, HBA 8, HBD 2, PSA 91.21, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: JCHYNIFGJCKLAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 543.58, ALogP 1.85, HBA 7, HBD 3, PSA 155.04, QED 0.43
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 60 mins by enzymatic analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 277.29, ALogP 1.76, HBA 4, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): CC(C)c1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: PXSKHUMSOULNNI-JLPGSUDCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.49, ALogP 6.52, HBA 2, HBD 1, PSA 41.99, QED 0.4
Compound (SMILES): C=CCC1(O)CCOC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: VMGMRYZJAOSIEH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: D-histidine 2-aminobutanoyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JXA8
Assay: Binding affinity to N-terminal his6-tagged Staphylococcus aureus ATCC 700699 CntL assessed as dissociation constant by ITC analysis
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.51, ALogP -1.23, HBA 12, HBD 6, PSA 197.32, QED 0.2
Compound (SMILES): O=C(CCCCn1c2cc3c(cc2c2nc(Cl)c4ccccc4c21)OCO3)NO
InChIKey: MUQBTFSETKQOFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 411.85, ALogP 4.4, HBA 6, HBD 2, PSA 85.61, QED 0.22
Compound (SMILES): COc1cc(CN(C)C)cc(OC)c1-c1cn(C)c(=O)c2cnccc12
InChIKey: YJQYNVIHEGBSHB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(NC(=O)NCc4ccc(OC(F)F)cc4)cc3CN1CC2
InChIKey: AHRLYMLSCYFESX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 509.55, ALogP 5.28, HBA 5, HBD 2, PSA 72.06, QED 0.45
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 de119/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 = 2.8 nM (pChEMBL 8.550000190734863)
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 Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system 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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 635.81, ALogP 4.2, HBA 9, HBD 3, PSA 121.77, QED 0.24
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: XGQSLOQJELCTSG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 381.78, ALogP 5.49, HBA 3, HBD 0, PSA 33.45, QED 0.56
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc(C)c(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIKey: QFLQLFOKGDBPLM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 579.63, ALogP 6.17, HBA 9, HBD 0, PSA 91.08, QED 0.26
Compound (SMILES): CCn1ccc2c([C@@](O)(CC)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: MLDKDKGVWZTJSR-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 380.37, ALogP 2.81, HBA 6, HBD 1, PSA 72.94, QED 0.76
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal GST-tagged BRD4-BD1 (unknown origin) using biotinylated histon4 peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 786.27, ALogP 4.11, HBA 13, HBD 2, PSA 191.25, QED 0.12
Compound (SMILES): CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2Cl)c1
InChIKey: MIDMTKDDJJSFAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 524.03, ALogP 4.64, HBA 8, HBD 3, PSA 111.72, QED 0.39
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 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 330.46, ALogP 3.08, HBA 6, HBD 1, PSA 66.61, QED 0.4
Compound (SMILES): Cc1ccc(-c2cc3c(NC4CCCC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: GYIAHECOHXIUNW-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 51480 nM (pChEMBL 4.289999961853027)
Descriptors: MW 367.5, ALogP 6.56, HBA 2, HBD 2, PSA 40.71, QED 0.43
Compound (SMILES): CC(C)N1CCN(c2nc(Nc3ccc4[nH]ccc4c3)nc3c2CCCC3)CC1
InChIKey: JEHYYKGFZHZHPC-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to N-terminal GST tagged SOS2 (562 to 1047 residues) (unknown origin) extracted from Escherichia coli strain BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 390.54, ALogP 4.11, HBA 5, HBD 2, PSA 60.08, QED 0.7
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1CCC[C@H]1C(=O)O
InChIKey: XESGKZJMYGKNMA-CFMCSPIPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 2542 nM (pChEMBL 5.590000152587891)
Descriptors: MW 423.38, ALogP 1.22, HBA 7, HBD 2, PSA 142.37, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)[C@@H]1CC(=O)N(C[C@H]2CCCNC2)C1
InChIKey: RBZIYGFPUJDENM-QFBILLFUSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1c[nH]c(=O)[nH]c1=O
InChIKey: XXRVLWDLYRXBNX-GFCCVEGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 19230 nM (pChEMBL 4.71999979019165)
Descriptors: MW 309.37, ALogP 2.41, HBA 3, HBD 2, PSA 68.96, QED 0.78
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6cncs6)CC5)C4)ccc23)c1
InChIKey: ZCZPRSWZQFIOKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 705.35, ALogP 5.94, HBA 8, HBD 3, PSA 114.51, QED 0.18
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 575.66, ALogP 7.79, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): Oc1ccc(C(=S)Nc2ccc(O)c(O)c2)cc1
InChIKey: KWQQRFHALFFUHM-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 261.3, ALogP 2.59, HBA 4, HBD 4, PSA 72.72, QED 0.38