lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HKIVWAQNAPYFSW-MWGVUHELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1577.9
Compound (SMILES): c1nc(N2CCOCC2)c2c(-c3ccoc3)c[nH]c2n1
InChIKey: XIVPVCPBGAFXJA-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 270.29, ALogP 2.05, HBA 5, HBD 1, PSA 67.18, QED 0.77
Compound (SMILES): C[C@H](CO)Nc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: HOSZFIBSQJLZDT-ZIAGYGMSSA-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 474.49, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.54
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)CCNC1CCCC1
InChIKey: OWKYLXJPAUWFKO-JCMHNJIXSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.7, ALogP 5.91, HBA 6, HBD 6, PSA 153.18, QED 0.18
Compound (SMILES): COc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: HGTJOAXLNZFALH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.34, ALogP 3.09, HBA 6, HBD 1, PSA 108.21, QED 0.79
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCCNC(=O)COCCOCCNC(=O)OC(C)(C)C)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: IOHGLZUUNOJRDW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 689.86, ALogP 2.48, HBA 11, HBD 4, PSA 187.67, QED 0.17
Compound (SMILES): Cn1c(N2CCCC2)c(C#N)c2c(N)ncnc21
InChIKey: JJCQSHICNQSPNC-UHFFFAOYSA-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 = 1909 nM (pChEMBL 5.71999979019165)
Descriptors: MW 242.29, ALogP 1.02, HBA 6, HBD 1, PSA 83.76, QED 0.81
Compound (SMILES): O=C1Cn2ccnc2CN1CC1(O)CCN(C(=O)N2CCNC[C@H]2c2ccccc2)CC12CCCC2
InChIKey: AOJUTBUOPMZKPV-YMQLSTQVSA-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 492.62, ALogP 1.99, HBA 6, HBD 2, PSA 93.94, QED 0.68
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: BDQUIIKEEXIONO-UYVJDWJCSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.45, ALogP 4.78, HBA 2, HBD 3, PSA 65.12, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccc(OC(F)F)cc3)CC2)o1
InChIKey: WFWDHIJIPMMNOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 497.51, ALogP 2.76, HBA 10, HBD 1, PSA 115.54, QED 0.41
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
InChIKey: NBNNIAGURKGWAO-LJQANCHMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 464.54, ALogP 2.82, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccc(F)cc23)c1
InChIKey: XXARMNSZZJNNBN-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 431.47, ALogP 3.98, HBA 7, HBD 2, PSA 84.83, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](C(=O)NCC(=O)O)c3c[nH]c4ccccc34)c3ccccc32)cc1
InChIKey: UTQPBHDQTRKBIN-SANMLTNESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 572.6, ALogP 2.91, HBA 7, HBD 4, PSA 167.43, QED 0.16
Compound (SMILES): Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5C6CCCC5CC6)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: QNUKWMQCHXCWAS-VGMBQNGWSA-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 569.6, ALogP 5.49, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(N3CCCC3=O)ncc2=O)C(C)(C)C1
InChIKey: PUYSEXAHXYWKSP-ICCFGIFFSA-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 472.63, ALogP 2.97, HBA 6, HBD 1, PSA 95.74, QED 0.69
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(OC(F)F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: ZMQHBVVHXWMNKA-UZLBHIALSA-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 465.4, ALogP 2.62, HBA 4, HBD 4, PSA 103.45, QED 0.4
Compound (SMILES): O=C(NC1c2ccc(Cl)cc2Oc2cccc(Cl)c21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: AYCLOTWMZJDPAK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 455.22, ALogP 5.33, HBA 3, HBD 2, PSA 71.19, QED 0.55
Compound (SMILES): CNc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2)C(=O)N3)ncn1
InChIKey: JSLLBTAATPZHSC-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 463.63, ALogP 3.71, HBA 6, HBD 2, PSA 76.63, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: NVZLJMVXSXLDMO-UHFFFAOYSA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 533.65, ALogP 4.45, HBA 7, HBD 1, PSA 95.5, QED 0.59
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12
InChIKey: LQAWDKQOLJURMN-CZNQSSAKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 346.42, ALogP 3.01, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCc1cc(OC)cc2c(/C=N/NC(=N)NCCc3ccc(F)cc3)c[nH]c12
InChIKey: YZJPOFOYZUXLLW-LGJNPRDNSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 381.46, ALogP 3.57, HBA 3, HBD 4, PSA 85.29, QED 0.29
Compound (SMILES): CC(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1
InChIKey: BYMGSSSSKKKCAW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin)
Measurement: IC50 = 374.9 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.4, ALogP 2.25, HBA 6, HBD 0, PSA 62.97, QED 0.61
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(C3=CCN(C(=O)CN4CCOCC4)CC3)[nH]c2n1
InChIKey: YLELJKANOPBAHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by microplate reader assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 649.73, ALogP 3.97, HBA 9, HBD 3, PSA 142.6, QED 0.24
Compound (SMILES): CN(C(=O)Cn1ccnc1)C(c1ccccc1)C1CCCCC1
InChIKey: FGXXZFFQCGIKBW-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 26840 nM (pChEMBL 4.570000171661377)
Descriptors: MW 311.43, ALogP 3.66, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cccc(OC)c4)n3)[nH]c12
InChIKey: XYZWQPFTGADMOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 443.51, ALogP 2.94, HBA 5, HBD 2, PSA 100.21, QED 0.6
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1
InChIKey: SIZRRPWRHHRNSW-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 2390.6 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.88, ALogP 4.43, HBA 6, HBD 4, PSA 107.62, QED 0.32
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCCC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: ZAGBEVOGAIUKJM-UHFFFAOYSA-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 464.61, ALogP 3.89, HBA 7, HBD 3, PSA 93.62, QED 0.57
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: RHWZFTXLRDUADD-WSAILGMDSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) preincubated for 5 mins followed by addition of pNPG substrate and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 40560 nM (pChEMBL 4.389999866485596)
Descriptors: MW 559.61, ALogP 1.79, HBA 11, HBD 4, PSA 151.29, QED 0.24
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2/N=N/c2ccccc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: IQEGRKYLYQKVAS-ULIFNZDWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 495.63, ALogP 6.41, HBA 6, HBD 2, PSA 91.87, QED 0.18
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(N[C@H](C)CO)n1
InChIKey: RHJMLSKOGXCCNG-MRXNPFEDSA-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 473.6, ALogP 2.61, HBA 8, HBD 3, PSA 124.52, QED 0.56
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCC(F)CC2)c1)c1cccnc1N1CCC2(CCC2)CC1
InChIKey: LCICTDGSTBIAJN-UHFFFAOYSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.61, ALogP 4.23, HBA 5, HBD 1, PSA 82.61, QED 0.68
Compound (SMILES): C[C@@H]1O[C@@H](OCCOCCn2cc(COCC(COCc3cn(CCOCCO[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)nn3)N=[N+]=[N-])nn2)[C@@H](O)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](OCc2cn(CCCOc3cc4c(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)cc3Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(OCCCn5cc(CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)c(cc3OCCn3cc(CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)C4)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: RYEZETLQYJMFRF-VTTVOPMBSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to recombinant Pseudomonas aeruginosa lecB expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 4259.15
Compound (SMILES): NC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: OUIJOPFKWJLMRD-WMZOPIPTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells preincubated for 15 min followed by addition of p-tyramine and measured after 60 min by Luminex assay
Measurement: IC50 = 84505 nM (pChEMBL 4.070000171661377)
Descriptors: MW 344.39, ALogP 1.83, HBA 4, HBD 2, PSA 75.79, QED 0.84
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: LELGXGSOLDVWMA-BEFAXECRSA-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 513.52, ALogP 3.55, HBA 6, HBD 1, PSA 91.56, QED 0.56
Compound (SMILES): CC(Sc1nncn1C)c1ccc(F)c(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: GTAPSZMLICEUAC-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 30 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 407.47, ALogP 4.61, HBA 6, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): Cc1ccc(C)c(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2C)c1
InChIKey: DQUPLLQJGAIJDY-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 380.44, ALogP 4.62, HBA 4, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): CC(C)Nc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2)CC(=O)N3)ncn1
InChIKey: HJOBOVGEKZTYKP-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 505.71, ALogP 3.89, HBA 7, HBD 2, PSA 76.63, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)c2ccc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: GNYCJYGGYXNVBI-JGEXTMCWSA-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 524.69, ALogP 4.21, HBA 8, HBD 2, PSA 111.51, QED 0.58
Compound (SMILES): CN(c1ncnc2[nH]c3cc(Cl)ccc3c12)[C@@H]1CCCN(CCC#N)C1
InChIKey: DLORPOXOKVMFDB-CQSZACIVSA-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 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 368.87, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.76
Compound (SMILES): Cc1cc(N[C@H]2CC[C@@H](O)CC2)nc(-n2nc(C)cc2C)n1
InChIKey: PYSDPLYCBSWWCT-OKILXGFUSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 2.3, HBA 6, HBD 2, PSA 75.86, QED 0.91
Compound (SMILES): CCOC(=O)[C@H](O)[C@@H](OCc1cnnn1[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(=O)OCC
InChIKey: MFENGLRKGXXHLI-RCCFBDPRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 465.46, ALogP 0.31, HBA 12, HBD 2, PSA 159.3, QED 0.33
Compound (SMILES): CCCCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: OMZPMJIHDQGACL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.66, ALogP 5.46, HBA 4, HBD 1, PSA 66.48, QED 0.38
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@@H](N(C)C)C3)ccn2)c1
InChIKey: QCYDGILMROAWBK-OXJNMPFZSA-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 479.61, ALogP 3.09, HBA 8, HBD 1, PSA 96.25, QED 0.52
Compound (SMILES): O=C(NC(CO)(CO)CO)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: YBKXLKMZQPDSAV-HDJSIYSDSA-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 448.44, ALogP 2.58, HBA 4, HBD 5, PSA 105.58, QED 0.38
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc(Cl)s5)CC4)ccc3C2=O)C(=O)N1
InChIKey: CLOZHNBGAHAVOZ-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 458.97, ALogP 2.94, HBA 6, HBD 1, PSA 82.61, QED 0.71
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: TWYIZJCBZTULSE-BVSLBCMMSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 649.01, ALogP 3.32, HBA 6, HBD 4, PSA 156.69, QED 0.23
Compound (SMILES): Cc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIKey: WQPGYRHNQZVKEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 179.8 nM (pChEMBL 6.75)
Descriptors: MW 395.46, ALogP 3.25, HBA 6, HBD 1, PSA 86.35, QED 0.69
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: TXFXOTYKTXVPSU-MUUNZHRXSA-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 blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 654.5, ALogP 5.26, HBA 10, HBD 4, PSA 156.4, QED 0.12
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1CC
InChIKey: RYCVFUGCROLXMH-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 466.51, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.62
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)N[C@H](C)c4ccccc4)cc3)n2)[nH]n1
InChIKey: HUKBYXMOKZZMBX-OAQYLSRUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 41.29 nM (pChEMBL 7.380000114440918)
Descriptors: MW 525.66, ALogP 4.17, HBA 8, HBD 4, PSA 114.1, QED 0.26
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(N)(=O)=O)cc2N2CCC3(CC2)CC3)c1
InChIKey: NQHDHSACQHFZGX-UHFFFAOYSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 520.68, ALogP 3.04, HBA 6, HBD 3, PSA 138.67, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5ccc6cn[nH]c6c5)nc43)CC2)c1
InChIKey: ALCDWWSQNUKESD-GLRZTSSQSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 482.55, ALogP 4.33, HBA 8, HBD 3, PSA 136.63, QED 0.34
Compound (SMILES): Cc1csc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)c1
InChIKey: KBXHGWUAPJBCDV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 411.53, ALogP 6.49, HBA 6, HBD 2, PSA 73.63, QED 0.39
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: QWAHIBWEGOCBLX-UHFFFAOYSA-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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.6, ALogP 3.89, HBA 5, HBD 1, PSA 82.61, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: GTWSRCWNGGJTNL-SSYIFFNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 1 hr by scintillation counting method
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1049.25
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cnccc3CC[C@H]2C2CC2)C1=O
InChIKey: UYFJLWOWNNRESN-WXVAWEFUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.56, ALogP 2.71, HBA 6, HBD 2, PSA 120.94, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)c(C)c1
InChIKey: GPTYGSHFCGAUTH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.38, ALogP 5.2, HBA 5, HBD 2, PSA 66.37, QED 0.4
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(O)CC2)CN3)c1F
InChIKey: FATVHZHGJJYIJI-HZCBDIJESA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation incubated for 30 mins followed by anti-CD3, biotinylated anti-SLP76 and TMB substrate addition measured after 3 hrs by ELISA assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.93, ALogP 3.81, HBA 5, HBD 3, PSA 91.48, QED 0.63
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: CNLZYCBLFGWSNX-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 429.52, ALogP 3.39, HBA 5, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCOCC1)CCC3
InChIKey: RAPJKJLCEJGKLL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in VEGF-induced HUVEC cells pretreated measured after overnight incubation by immunoblotting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.43, ALogP 1.78, HBA 4, HBD 1, PSA 57.8, QED 0.92
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIKey: WMVLYUNNEMHXRY-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 36.35 nM (pChEMBL 7.440000057220459)
Descriptors: MW 507.6, ALogP 4.01, HBA 12, HBD 0, PSA 120.86, QED 0.19
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3C[C@H](CCc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: LYQYOZDIZHKUJR-OLIRRTGVSA-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 526.62, ALogP 4.07, HBA 9, HBD 2, PSA 110.91, QED 0.34
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: VCKXFLSDMLZFDO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 479.07, ALogP 5.57, HBA 4, HBD 3, PSA 69.81, QED 0.35
Compound (SMILES): Nc1ncnc2c1ncn2C[C@H]1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIKey: SOTGIONVKMZBHV-BETUJISGSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 482.49, ALogP 3.15, HBA 8, HBD 2, PSA 132.86, QED 0.57
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccnc(F)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: VDQDLINNDOEIAL-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at P2X3 receptor (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 525.92, ALogP 3.32, HBA 8, HBD 2, PSA 131.57, QED 0.34
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: CVDHTLSRRHNJAW-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Activation of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 346.36, ALogP 4.71, HBA 4, HBD 2, PSA 63.83, QED 0.67
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SFTPPASPRIXXIN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 565.72, ALogP 4.93, HBA 8, HBD 1, PSA 112.57, QED 0.43
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1.Cl
InChIKey: CJPVCVFQGZSEEI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 129.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 635.95, ALogP 6.69, HBA 7, HBD 2, PSA 98.51, QED 0.15
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CCC(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: HJNUXTPEZPWETG-UHFFFAOYSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 590.7, ALogP 4.49, HBA 9, HBD 0, PSA 84.01, QED 0.31
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(-c5ccnc(Cl)c5)c4)cc3F)n2)cc1
InChIKey: YVUXXDLOSASEKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.92, ALogP 6.89, HBA 7, HBD 2, PSA 99.41, QED 0.24
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(O)(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIKey: ZNJWPYAUEYTPST-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 720.88, ALogP 4.59, HBA 11, HBD 4, PSA 156.77, QED 0.16
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: HUFJHWRZHFMRRY-UHFFFAOYSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 527.69, ALogP 4.01, HBA 8, HBD 3, PSA 124.52, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(NC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc32)CC1
InChIKey: DHRYSVISLCPPIK-HCGADUKBSA-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 768.04, ALogP 4.88, HBA 8, HBD 5, PSA 167.66, QED 0.08
Compound (SMILES): O=c1c2ccccc2[se]n1Cc1ccc(F)cc1
InChIKey: XYOAWVAKNILLAI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.2
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: BKMZBHQCZLDPLV-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.62, ALogP 4.88, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CC.C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3cc(F)ccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: FLSAFZMZPVVWGY-RSAXXLAASA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at P2X3 receptor (unknown origin)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 555.99
Compound (SMILES): COC(=O)CC(NC(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)OC
InChIKey: VRRLDXYCMAQCOM-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 = 8381 nM (pChEMBL 5.079999923706055)
Descriptors: MW 359.36, ALogP -0.44, HBA 7, HBD 3, PSA 153.89, QED 0.58
Compound (SMILES): O=C1OCCN1CCN1CCN(c2ccc(-c3n[nH]c4cc(-c5ccc(O)cc5)ccc34)cc2)CC1
InChIKey: PCSUKDRXNKOZEL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) (461 to 763 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 483.57, ALogP 4.18, HBA 6, HBD 2, PSA 84.93, QED 0.43
Compound (SMILES): CCOc1cccc(-c2ccc3c(-c4cccc(CC)c4)n[nH]c3c2)c1
InChIKey: BQFQZXNSXBGIDV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) (458 to 765 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 5.86, HBA 2, HBD 1, PSA 37.91, QED 0.49
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(C)(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: HQXSWWLRNITBAV-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 < 100 nM (pChEMBL 7)
Descriptors: MW 543.57, ALogP 4.44, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: DSKPBLLDJJBUMD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determine the binding ability of BRD4 compounds to bromodomains of BRD2 and BRD4. 96 well plate based commercial TR-FRET Assay kits (Cayman Chemical, Ann Arbor, Mich.) were used to determine the binding ability of tested BRD4 inhibitors to the BRD4 bromodomains (BD) using the two recombinant BRD4 BDs using time-resolved fluorescence energy transfer (TR-FRET) assays. A series concentrations of BRD4 inhibitors from 0.01 nM to 100 ��M for 24 hours and were added into 96 well test plate and mixed with other reaction components based on the instructions from vendor followed by incubation 1 h at room temperature. The commercially available BRD inhibitor JQ1 was used as the positive control. The plate were read in time-resolved format by exciting the sample at 340 nm and reading emissions at 620 and 670 nm, using a 100 ��s delay and a 500 ��s window at a Tecan M1000 pro reader. A plot of the TR-FRET ratio (670 nm emission/620 nm emission0 versus inhibitor concentration on semi-log axes results in a sigmoidal dose-response curve typical of competitive assays.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.42, ALogP 4.13, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccc(C#N)cc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: XPHSYMMHKWHMBV-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 535.65, ALogP 4.5, HBA 7, HBD 2, PSA 132.26, QED 0.46
Compound (SMILES): Cc1c(COc2ncnc(NCCS(N)(=O)=O)n2)cccc1-c1ccccc1
InChIKey: DDXOXARJUHUKOQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 399.48, ALogP 2.13, HBA 7, HBD 2, PSA 120.09, QED 0.6
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC(S(C)(=O)=O)C3)ccn2)c1
InChIKey: JJVLMDWWVMUDDP-OAHLLOKOSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 482.57, ALogP 1.68, HBA 8, HBD 1, PSA 127.15, QED 0.54
Compound (SMILES): CNc1ccc2ccc(OCc3cc(F)cc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: CPYPHTHNRGIJOB-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 448.89, ALogP 4.96, HBA 7, HBD 2, PSA 90.88, QED 0.39
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: GWNNLAQDOCSIHD-UHFFFAOYSA-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 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.61, ALogP 3.13, HBA 8, HBD 3, PSA 102.85, QED 0.56
Compound (SMILES): Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3ccccc3)n2)cc1
InChIKey: LVADDHHFVAMHDS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 2790.13 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.6, ALogP 6.22, HBA 7, HBD 0, PSA 62.46, QED 0.2
Compound (SMILES): FC(F)(F)c1cc(NC/C=C/c2ccc(Oc3ccccc3)cc2)ccn1
InChIKey: OTIKVEOICQHVJD-SNAWJCMRSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at PqsR in Pseudomonas aeruginosa assessed as reduction in pyocyanin production
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 370.37, ALogP 6.02, HBA 3, HBD 1, PSA 34.15, QED 0.58
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: UPOJPMUXFFXFMV-BVSLBCMMSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 599.99, ALogP 3.44, HBA 6, HBD 4, PSA 150.9, QED 0.28
Compound (SMILES): Cc1cnn2c(C(=O)Nc3cccc(C4(Cc5nncn5C)COC4)c3)cc(C(F)(F)F)nc12
InChIKey: JRSOESLZGIYOIU-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.44, ALogP 2.95, HBA 8, HBD 1, PSA 99.23, QED 0.48
Compound (SMILES): CN(C(=O)Cn1ccnc1)C(c1ccccc1)C1CCCC1
InChIKey: KPKIISUDIQHZHT-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 11430 nM (pChEMBL 4.940000057220459)
Descriptors: MW 297.4, ALogP 3.27, HBA 3, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): CC(C)(C)c1sc2ncnc(Oc3ccccc3OC(F)(F)F)c2c1-c1ccc(Cl)c(Cl)c1
InChIKey: VNOJQHCKVSWTKW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.37, ALogP 8.65, HBA 5, HBD 0, PSA 44.24, QED 0.27