lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N)cc1C(=O)NC(C)c1cccc2ccccc12
InChIKey: UVERBUNNCOKGNZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)NCCNC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)C(C)(C)C)cc1
InChIKey: QUWWUNJGSUEYJK-PYSDWBMZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to wild-type human partial length AKT1 expressed in bacterial expression system assessed as residual binding level by Kinomescan method
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1097.87
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C[C@H](C)O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: SWIBIYZBPVIPKQ-IBGZPJMESA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 578.69, ALogP 3.78, HBA 8, HBD 3, PSA 127.76, QED 0.43
Compound (SMILES): Oc1ccccc1Oc1nccc(-c2c(-c3ccc(I)cc3)ncn2C2CCNCC2)n1
InChIKey: FMQBHIBMAZBSDY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 539.38, ALogP 5.03, HBA 7, HBD 2, PSA 85.09, QED 0.35
Compound (SMILES): COc1cc([C@H]2c3ncccc3C(=O)N3C[C@H](Cc4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: JSMHBJDTZOCMJO-NIRIFSCTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 485.54, ALogP 3.25, HBA 6, HBD 0, PSA 81.2, QED 0.56
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCN(c4nccs4)CC3)c3cc(CNC(=O)c4c[nH]c5ncccc45)ccc23)c1
InChIKey: OFWNWDBORPKOCW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 591.77, ALogP 6.05, HBA 7, HBD 3, PSA 104.86, QED 0.2
Compound (SMILES): CNc1nc2cc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)ccc2[nH]1
InChIKey: AWONDAXSARRCQK-ITBLURSFSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 493.5, ALogP 2.01, HBA 11, HBD 4, PSA 153.95, QED 0.28
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2ccsc2)n1
InChIKey: OUWOSHJXSMKNKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 292.37, ALogP 3.79, HBA 5, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cncc(Br)c3)sc2-c2ccncc2)c1
InChIKey: LDVFCTDWDNBBGA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 465.38, ALogP 5.9, HBA 5, HBD 1, PSA 67.77, QED 0.41
Compound (SMILES): CC(Nc1cc(=O)n(CC2CC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
InChIKey: MZFQLFIVAHTACB-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.95, ALogP 5.04, HBA 8, HBD 2, PSA 108.52, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc([C@H](C)Cc3nnc[nH]3)c2)nc1C1CC1
InChIKey: LMFNEQLZPGYNNU-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.45, ALogP 3.98, HBA 4, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1
InChIKey: BLKPMTFHRSVBSZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 602.88, ALogP 4.38, HBA 10, HBD 1, PSA 71.83, QED 0.31
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: ZLZDRAXZOZKRAE-WYMPLXKRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 394.44, ALogP 3.08, HBA 5, HBD 4, PSA 128.43, QED 0.21
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OC(F)(F)F)cc13
InChIKey: NMJZWYOBPYDTML-PVAVHDDUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Citalopram from NET (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2ccc(N3CCNCC3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: WBVZFLNMFBRBFJ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 68530 nM (pChEMBL 4.159999847412109)
Descriptors: MW 542.04, ALogP 4.92, HBA 8, HBD 4, PSA 106.82, QED 0.28
Compound (SMILES): CCC(=O)N(Cc1ccccc1)CC(C)N1CCC(Cc2ccccc2)CC1
InChIKey: KOLVNRBABLWBMS-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 guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.56, ALogP 4.77, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(ccnc3C(F)(F)F)C2=O)c1
InChIKey: IWBUKWKKBMKWFA-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.39, ALogP 3.74, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)n1ccccc1=O
InChIKey: OIYNZQSCZWPDMW-HNNXBMFYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 352.44, ALogP 2.39, HBA 5, HBD 1, PSA 63.03, QED 0.78
Compound (SMILES): CCC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O
InChIKey: GDSHQDZORAPFOU-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells by whole cell voltage clamp electrophysiology assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.52, ALogP 2.23, HBA 7, HBD 1, PSA 96.38, QED 0.68
Compound (SMILES): O=C(c1cn(C[C@]2(O)CCN(C(=O)C(CC(F)(F)F)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1)N1CCCCC1
InChIKey: AWKXLLZCJBZVFY-WJOKGBTCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 655.68, ALogP 6.19, HBA 5, HBD 1, PSA 82.85, QED 0.36
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCN(C)CC5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: FHQSJSBYVAKWRU-WJKQRCEYSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.6, ALogP 3.09, HBA 10, HBD 3, PSA 123.58, QED 0.35
Compound (SMILES): CCN1CCN(c2nc(NCc3ccc(F)cc3)nc3c2ncn3CCCN2CCCC2)CC1
InChIKey: WDTBSHBYDYJBNH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.61, ALogP 3.21, HBA 8, HBD 1, PSA 65.35, QED 0.52
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(C)c3)c2n1)c1cc(F)ccc1OCC(F)F
InChIKey: KPAKQPANQHIDII-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 416.41, ALogP 4.09, HBA 7, HBD 1, PSA 69.27, QED 0.49
Compound (SMILES): CN1C2CCC1CN(c1cc3c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c4nncn4C)c1)C3=O)C2
InChIKey: UEVHOVINLRBTKK-LJLLCPEMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 578.56, ALogP 5.25, HBA 6, HBD 0, PSA 57.5, QED 0.39
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: FZXDAEWPXQVGNF-PWUYWRBVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 599.66, ALogP 3.43, HBA 8, HBD 2, PSA 108.52, QED 0.48
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: WQFXDKMDNUWKJU-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 guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.59, ALogP 5.93, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CCP(=O)(CC)c1ccccc1Nc1nc(Nc2cc(-c3cnn(C)c3)c(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: DCFOJAIMOGNIPT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type EGFR (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 596.07, ALogP 5.89, HBA 10, HBD 2, PSA 106.43, QED 0.22
Compound (SMILES): CC1=C(C(=O)NCc2cnn(Cc3ccccc3)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: DOWBHPSVFDBPGT-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 584.06, ALogP 5.88, HBA 8, HBD 3, PSA 109.37, QED 0.22
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: MLLLMYMHWUMOEW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.65, ALogP 4.74, HBA 7, HBD 2, PSA 107.53, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: FGTQMEABEAXUDK-SOFVUGOOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1287.24
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)N[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: PWLJVEWNPZPHPW-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 578.69, ALogP 3.31, HBA 8, HBD 3, PSA 127.76, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: JVQPVYZONPXDBY-SMJDGYGBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 3622.26
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)nc4[nH]ccc34)cn2)C1
InChIKey: FTPOFCHJCWFAIM-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 804.94, ALogP 2.91, HBA 13, HBD 4, PSA 214.34, QED 0.13
Compound (SMILES): CCc1ccc(N(C2COC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: GZEILHMHNCEFSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.58, ALogP 3.6, HBA 6, HBD 0, PSA 82.14, QED 0.64
Compound (SMILES): Cc1c(COc2cc(OCc3cccnc3)c(CN[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: JANZTYDZVHVGEQ-DFXYEROKSA-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/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 557.6, ALogP 5.05, HBA 8, HBD 3, PSA 144.05, QED 0.15
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3C[C@@H]4C[C@H]3CO4)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: QMVDTOWHCBGWAC-OALUTQOASA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 492.62, ALogP 3.27, HBA 8, HBD 3, PSA 102.85, QED 0.54
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-n3ncc4ccccc43)ncc2=O)C(C)(C)C1
InChIKey: FVCUOKNOJLCAMA-QYWNIODHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.66, ALogP 4.18, HBA 7, HBD 1, PSA 93.25, QED 0.54
Compound (SMILES): c1csc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: XRCXPEPDTZGHNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 286.36, ALogP 2.52, HBA 5, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CSc2ccccc2C(=O)O)C(=O)N1
InChIKey: YXTNPSRXQJCEBS-ZLNRFVROSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 642.76, ALogP 1.63, HBA 9, HBD 3, PSA 162.42, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccn2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NGXSTEOMZAJUDE-BHEJXMHWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1491.75
Compound (SMILES): CC(C)n1ncc2c(=O)[nH]c(N[C@H](C)C(=O)N3CCOCC3)nc21
InChIKey: XLMZCZZBAXQNLI-SNVBAGLBSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.38, ALogP 0.36, HBA 7, HBD 2, PSA 105.14, QED 0.84
Compound (SMILES): Cn1nccc1Nc1nccc(N2CCN(C(CO)c3cccc(Cl)c3)C(=O)C2)n1
InChIKey: ZWUCOUAVFAOVIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.9, ALogP 1.99, HBA 8, HBD 2, PSA 99.41, QED 0.62
Compound (SMILES): O=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2Br)c(Br)c1
InChIKey: AHFXYBDSOWECNI-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) binding
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 559.3, ALogP 6.9, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): CC(C)CNc1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIKey: OUSVVQVNCSMIEB-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.56, ALogP 2.86, HBA 6, HBD 2, PSA 87.46, QED 0.68
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(OCCF)C3)cc2F)N1CC(C)(C)F
InChIKey: VAAZVBYQFUWEGC-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 489.56, ALogP 5.7, HBA 3, HBD 1, PSA 31.5, QED 0.43
Compound (SMILES): CCCC(=O)c1cn([C@@H]2O[C@H](COc3ccc4ccc(NC)nc4c3)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: NZWWSIRCSOACHD-LALUYCJQSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.53, ALogP 3.26, HBA 10, HBD 3, PSA 137.41, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Nc3ncnc4c3OC(C)(C)C(=O)N4)cc2)cc1
InChIKey: QBPUUPSINCBUCQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 4.28, HBA 6, HBD 4, PSA 117.27, QED 0.5
Compound (SMILES): CNc1ccc2ccc(OCc3cc(O)cc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: PZVJFQCITKMFKY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 446.9, ALogP 4.53, HBA 8, HBD 3, PSA 111.11, QED 0.36
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: HFJFUMPLBLCUEQ-JCVJZEPNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.703 nM (pChEMBL 8.770000457763672)
Descriptors: MW 697.1, ALogP 4.76, HBA 6, HBD 4, PSA 139.62, QED 0.18
Compound (SMILES): Cc1ncc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc1C1CC1
InChIKey: ANDBJLRLQXRQRG-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.5, ALogP 3.9, HBA 7, HBD 1, PSA 85.59, QED 0.64
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC[C@H](F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: HJNUXTPEZPWETG-QFIPXVFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 590.7, ALogP 4.49, HBA 9, HBD 0, PSA 84.01, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NQUYPPYJOZKUFP-MUGJNUQGSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 15837 nM (pChEMBL 4.800000190734863)
Descriptors: MW 672.77, ALogP -1.73, HBA 10, HBD 9, PSA 280.45, QED 0.06
Compound (SMILES): COC(=O)CCC(NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIKey: XDTKGRUESNUAFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.39, ALogP -0.05, HBA 7, HBD 3, PSA 153.89, QED 0.57
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ccccc3Cl)nn12
InChIKey: IOETYCRGZYHINY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 278.72, ALogP 2.22, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(OC)n2)c1
InChIKey: XOCVZKGNIVRUSX-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 334.35, ALogP 4.44, HBA 4, HBD 0, PSA 55.14, QED 0.71
Compound (SMILES): Cc1cc(C)n(C)c(=O)c1CN1CCc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: GWDVHMHVEQPHSR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.36, ALogP 4.78, HBA 5, HBD 0, PSA 68.34, QED 0.56
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNCC1c1cccnc1
InChIKey: IBVFMBUTZZMEBV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.66, ALogP 3.07, HBA 7, HBD 2, PSA 103.59, QED 0.54
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4(CC(F)C4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: WFTDFQPVKNRZGU-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 445.5, ALogP 3.04, HBA 5, HBD 2, PSA 82.5, QED 0.49
Compound (SMILES): CC(Cc1n[nH]cc1CO)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YCSUXBVWUMLPKN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.42, ALogP 4.43, HBA 3, HBD 2, PSA 69.22, QED 0.65
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(F)c(F)c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: CHLOUIIIMKZLJL-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.49, ALogP 3.11, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2ccc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)ccc1F
InChIKey: SPDNOSWARBIRGC-GMCHKSTQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 562.66, ALogP 4.56, HBA 5, HBD 2, PSA 77.81, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccnc(C(F)(F)F)c3)[nH]2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: LVVMDEKLQDYYJU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 535.53, ALogP 5.8, HBA 6, HBD 2, PSA 102.02, QED 0.34
Compound (SMILES): CN(c1ncnc2[nH]c3cc(F)ccc3c12)C1CCCN(CCC#N)C1
InChIKey: ACBCFWOPSOUYBZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 352.42, ALogP 3.06, HBA 5, HBD 1, PSA 71.84, QED 0.78
Compound (SMILES): Cl.O=C1CCC(N2Cc3cc(C4CCNCC4)ccc3C2=O)C(=O)N1
InChIKey: VYWXTDRMMJIBER-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.38, ALogP 0.91, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): O=C1CNC(=O)[C@@H](Cc2ccc(OCCCN3CCCCC3)cc2)N1
InChIKey: DOUJWJHEAQXWSY-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 158.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.44, ALogP 1.1, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)CN)CC4)n1
InChIKey: GKYRDJDNSIXZJR-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 435.32, ALogP 1.83, HBA 5, HBD 3, PSA 109.04, QED 0.58
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1
InChIKey: RZUDQCYVBJSODI-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.43, ALogP 2.83, HBA 5, HBD 1, PSA 85.15, QED 0.92
Compound (SMILES): Cc1c(-c2ccc(N)c(C(=O)N(C)C)c2F)cnc2c1C1(CC1)CN2
InChIKey: UXGSDFHEOAQQBF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by TDI- high-throughput based mass spectrometry method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 340.4, ALogP 2.94, HBA 4, HBD 2, PSA 71.25, QED 0.82
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCCN(C)C
InChIKey: KOYZFOVMNASBMR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 486.66, ALogP 3.23, HBA 7, HBD 1, PSA 75.1, QED 0.46
Compound (SMILES): C[C@H](O)CNc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: RYUUZWIQJKIWBT-KGLIPLIRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.49, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.54
Compound (SMILES): O=C(CCCCCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12)NO
InChIKey: FOVKWGOMUSPMLY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.33, ALogP 3.64, HBA 7, HBD 3, PSA 108.62, QED 0.13
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccc(C)s2)nc1
InChIKey: KZBMHKJNVMACLY-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 460.56, ALogP 4.17, HBA 8, HBD 1, PSA 94.82, QED 0.44
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)nc1-c1ccccc1
InChIKey: KNAVXUQOZNYRNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 receptor expressed in CHO cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 308.37, ALogP 2.61, HBA 6, HBD 2, PSA 104.27, QED 0.57
Compound (SMILES): O=S(=O)(NCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(-c2ccccc2Oc2ccc(O)c(O)c2)cs1
InChIKey: OQWBCKKVYCEXOQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 677.67, ALogP 6.92, HBA 7, HBD 5, PSA 119.92, QED 0.06
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)[C@@H](c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: KQMMSBOCVHJRSA-JOCHJYFZSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 534.94, ALogP 5.05, HBA 8, HBD 4, PSA 141.74, QED 0.28
Compound (SMILES): Cc1nc(N2CCC[C@@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: KSJZZGFTBGBHFN-CYBMUJFWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 322.41, ALogP 3.26, HBA 4, HBD 2, PSA 65.04, QED 0.78
Compound (SMILES): Cc1c[nH]nc1C[C@H](C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: GMIRANOMNJMBFI-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.42, ALogP 5.24, HBA 2, HBD 1, PSA 48.99, QED 0.65
Compound (SMILES): N#CC(CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: DFJPMADCYFVWSU-RRNIMWOJSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 413.4, ALogP 3.75, HBA 3, HBD 3, PSA 88.91, QED 0.6
Compound (SMILES): CC(C)Nc1nc2cc(C#N)ncc2nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: VKLXCSIHLXLDPB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 424.46, ALogP 4.04, HBA 7, HBD 1, PSA 86.96, QED 0.66
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccc(Cl)s2)nc1
InChIKey: OMDFGKVCWJVPSP-SHTZXODSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.98, ALogP 4.51, HBA 8, HBD 1, PSA 94.82, QED 0.42
Compound (SMILES): O=C(NCc1ccc2cc(CN[C@H]3CCC[C@H]3O)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: NRUGUPGPYWVIIE-GHTZIAJQSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 431.5, ALogP 2.11, HBA 6, HBD 4, PSA 111.52, QED 0.37
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: ULFDNSGFSKFPKA-JDYUVTIUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3582.36
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1
InChIKey: PKMUHQIDVVOXHQ-HXUWFJFHSA-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 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 488.7, ALogP 5.63, HBA 5, HBD 4, PSA 65.19, QED 0.32
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: XJEXZQRUDRVCJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 422.53, ALogP 2.47, HBA 7, HBD 2, PSA 82.62, QED 0.78
Compound (SMILES): COc1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc(OC)c1OC
InChIKey: KBJJSKKNGSKROE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.51, ALogP 2.66, HBA 8, HBD 2, PSA 97.84, QED 0.73
Compound (SMILES): O=C(C(c1ccccc1)N1CCCC1=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: GEUPXBLLRLZDSE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 509.58, ALogP 1.96, HBA 6, HBD 0, PSA 96.46, QED 0.57
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc([C@H](C)N4CC(O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: DXSMZPPTOPEMJO-CVEARBPZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.54, ALogP 4.08, HBA 6, HBD 1, PSA 74.49, QED 0.55
Compound (SMILES): CNc1ccc2cc(OC[C@H]3O[C@@H](n4cc(C)c5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2n1
InChIKey: GPFBMASCYPSJBO-CIVUBGFFSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.47, ALogP 1.61, HBA 10, HBD 4, PSA 140.57, QED 0.37
Compound (SMILES): Nc1ccc(-c2cccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)c2)cn1
InChIKey: RNUMWVIZGKULGV-YLJYHZDGSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 11960 nM (pChEMBL 4.920000076293945)
Descriptors: MW 503.91, ALogP 4.1, HBA 5, HBD 4, PSA 109.14, QED 0.42
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1C1COC1
InChIKey: WWIVCGSWGVTZKO-LLVKDONJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 407.48, ALogP 2.23, HBA 10, HBD 2, PSA 122.84, QED 0.67
Compound (SMILES): CC(Sc1nncn1C)c1cncc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: KNYZIZFMFWUSBP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.41, ALogP 3.73, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): O=C(NC1c2ccccc2Oc2ccccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: OWTDVXDCKPVWGQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 386.33, ALogP 4.02, HBA 3, HBD 2, PSA 71.19, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CC4CCC(C3)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: AEIFKRCHCBVECG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 501.55, ALogP 7.89, HBA 2, HBD 2, PSA 49.33, QED 0.3