lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2nc(N3CCC(C)(N)CC3)[nH]c2nc1Sc1cccc(Cl)c1Cl
InChIKey: LBLCHLWPLSITLN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.37, ALogP 4.44, HBA 6, HBD 2, PSA 83.72, QED 0.65
Compound (SMILES): COc1cccc(Cn2[se]c3ccccc3c2=O)c1
InChIKey: UWQXYXVYDDJKSY-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 expressed in Escherichia coli BL21 (DE3) cells using Mca-AVLQSGFR-K(Dnp)K as substrate preincubated for 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 318.23
Compound (SMILES): CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: BMHDAQPPVLYLRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 447.56, ALogP 2.25, HBA 8, HBD 1, PSA 114.26, QED 0.7
Compound (SMILES): CCCCCOc1cc2ccccc2nc1N
InChIKey: CRKSKSMMNIFHSO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 230.31, ALogP 3.39, HBA 3, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): Cc1ccc(C2=NC3(CCN(S(C)(=O)=O)CC3)NC2=O)cc1
InChIKey: LNGYMRIIRWWFDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 321.4, ALogP 0.67, HBA 4, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): COc1ccc2nc(-c3ccc(B4OCC(C)(C)CO4)cc3)sc2c1
InChIKey: AOGUOVMBEFIGHW-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human recombinant Alpha-synuclein assessed as dissociation constant by fluorometric method
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.25
Compound (SMILES): CCCCCSc1nc(OC(=O)c2cc3ccccc3o2)c2cn[nH]c2n1
InChIKey: RZGVTLQTCGPFPV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 382.45, ALogP 4.6, HBA 7, HBD 1, PSA 93.9, QED 0.22
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3[nH]ncc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: YHQGSZALAQZJIN-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): CC(CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1
InChIKey: QLBYDWATOPNXBG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 574.73, ALogP 2.52, HBA 8, HBD 2, PSA 111.01, QED 0.4
Compound (SMILES): CCCCn1cc(NC(=O)c2coc(-c3ccnc(C)c3)n2)c(C(N)=O)n1.Cl
InChIKey: ZBJWQIZQKNOIKG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.4, ALogP 2.39, HBA 7, HBD 2, PSA 128.93, QED 0.66
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)ccc2=O)cc1
InChIKey: HRUWEODDSHKUBR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Aldose reductase in rat lens using D,L-glyceraldehyde as substrate in presence of NADPH by spectrophotometric assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.46, ALogP 2.43, HBA 6, HBD 2, PSA 110.16, QED 0.65
Compound (SMILES): CCCCCSc1nc(Nc2ccc(SC)cc2)c2cn[nH]c2n1
InChIKey: HDFYMAKOWVJDHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.52, ALogP 5.1, HBA 6, HBD 2, PSA 66.49, QED 0.33
Compound (SMILES): CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2c[nH]c3ccccc23)N1C(=O)N1CCNC(=O)C1
InChIKey: QSAOHHKDDGKZTL-AJQTZOPKSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human his-tagged MDM4 assessed as dissociation constant by ITC assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 664.72, ALogP 4.2, HBA 7, HBD 4, PSA 187.49, QED 0.16
Compound (SMILES): CC(=O)N1CCc2cc(Nc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3Br)ccc21
InChIKey: HGYBNHNDGYUHSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 522.45, ALogP 4.39, HBA 7, HBD 2, PSA 76.63, QED 0.52
Compound (SMILES): COc1cc2ncnc(NC(C)c3cc(-c4ccccc4CNCCO)cs3)c2cc1OC
InChIKey: GZBUFUMYQARYDD-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.59, ALogP 4.63, HBA 8, HBD 3, PSA 88.53, QED 0.29
Compound (SMILES): C[C@H](CCN1CCC(NC(=O)CC(=O)NC2CCN(CC[C@@H](C)c3ccc(-c4ccccc4)cc3)CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: FUEMGEDLUPAPDM-VSJLXWSYSA-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 measured after 120 mins by scintillation counting method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 684.97, ALogP 8.26, HBA 4, HBD 2, PSA 64.68, QED 0.13
Compound (SMILES): Cc1cccc(COC2CCN(Cc3cn4ccccc4n3)CC2)n1
InChIKey: HELVAYSYFPKPOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 336.44, ALogP 3.22, HBA 5, HBD 0, PSA 42.66, QED 0.72
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(=O)O)cc1
InChIKey: QESNGQOYPRYUBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human ALR2 assessed as inhibition constant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.75, ALogP 2.61, HBA 4, HBD 2, PSA 99.42, QED 0.84
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@@H]2CCOC2)CC1
InChIKey: NAUMQOWVCNOPGB-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 547.41, ALogP 5.54, HBA 7, HBD 1, PSA 85.81, QED 0.31
Compound (SMILES): O=C(c1ccc(Nc2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)cc1)N1CCCC(O)C1
InChIKey: NCOFJASPYIAGCQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 463.49, ALogP 4.17, HBA 5, HBD 3, PSA 94.14, QED 0.41
Compound (SMILES): O=C1CC(c2cc(Cl)c(O)c(Cl)c2)Oc2cc(O)ccc21
InChIKey: WNIQUZTZFWXADO-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) expressed in Escherichia coli by ITC assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 325.15, ALogP 4.11, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CCOC(=O)c1n[nH]c2c(C(=O)OCC)cnn2c1=O.[NaH]
InChIKey: XMPMTTQVGLMJNR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 53960 nM (pChEMBL 4.269999980926514)
Descriptors: MW 280.24, ALogP -0.23, HBA 8, HBD 1, PSA 115.65, QED 0.77
Compound (SMILES): CCc1ccc(N(CC2CCC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: PCDAFBOTQBNQDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.65, ALogP 4.86, HBA 5, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccc21)NC1CCCCC1
InChIKey: KRFOALSDVMLWEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 528.53, ALogP 5.55, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCc3ccccc3)c2c1
InChIKey: AXSJTNLXZJWIFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 287.39, ALogP 3.86, HBA 1, HBD 0, PSA 8.81, QED 0.51
Compound (SMILES): COc1cc(C(=O)NCC(=O)O)ccc1NC(=O)c1cc(Cl)c(Cl)[nH]1
InChIKey: AARJHMDWLTVIEN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.19, ALogP 2.4, HBA 4, HBD 4, PSA 120.52, QED 0.61
Compound (SMILES): CC(=O)CCCCn1c2c(c3ccccc31)C(=O)NCC2
InChIKey: KAMDACATRBMFOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 284.36, ALogP 2.69, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: GUINEUSEISTICJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) by Alphascreen assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.26, ALogP 2.51, HBA 4, HBD 2, PSA 79.12, QED 0.7
Compound (SMILES): CON(C)C(=O)c1ccc(-c2nc(CSc3nc4ccccc4s3)no2)cc1
InChIKey: FHAATUXFFKSHOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition by colorimetric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 412.5, ALogP 4.27, HBA 8, HBD 0, PSA 81.35, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cc2ccccc2cc1N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: LLJPMQGTLJIJPZ-LPQZNVNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 984.22, ALogP -1.41, HBA 13, HBD 15, PSA 410.6, QED 0.02
Compound (SMILES): N#C/C(=C\c1ccc(OCCO)cc1)C(=O)O
InChIKey: DAPMAHDYORYPJP-JXMROGBWSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1 in rat Brain-like endothelial cells incubated for 15 mins in presence of [14C]lactate by BCA protein assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 233.22, ALogP 1.05, HBA 4, HBD 2, PSA 90.55, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-c2cccc(F)c2)cc1O
InChIKey: SPPPCTKJCGJYIY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.26, ALogP 3.38, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COCC(C)(C)CN1CCC(NC(=O)c2nn(C(C)C)c3ccccc23)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: KNVAWRMRVWVMHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.54, ALogP 3.48, HBA 5, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): O=C(Nc1cc(Cl)cnc1N1CCC(CCNc2cccnc2)CC1)c1cccc(Cl)c1
InChIKey: QXYRXSUFWYJSDF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin)
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.4, ALogP 5.75, HBA 5, HBD 2, PSA 70.15, QED 0.46
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(ncn3C)c2N2CC[C@@H](N)C2)n1
InChIKey: ORQCQXMGDYAIOI-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 461.5, ALogP 2.97, HBA 8, HBD 2, PSA 111.19, QED 0.47
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2cccc(F)c2)c1-c1cccc(F)c1
InChIKey: HQAMSGHQPHTLCI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.38, ALogP 4.88, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): Cc1cc(-c2c3c(nc(C4(C)CCCC4)c2-c2nnn[nH]2)CCCCC3)ccn1
InChIKey: UBYPSJXNOOGWGK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.52, ALogP 4.73, HBA 5, HBD 1, PSA 80.24, QED 0.66
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)ccc23)c(OC)c1
InChIKey: KPZCTQQYIVIRJI-IYNIJIQHSA-N
Target: Lymphocyte antigen 6K (SINGLE PROTEIN), Homo sapiens
UniProt: Q17RY6
Assay: Binding affinity to human wild type LY6K assessed as dissociation constant measured upto 250 sec by SPR assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1028.26
Compound (SMILES): COc1ccc2nc(-c3ccc(N4CCCCCC4)cc3)sc2c1
InChIKey: PIVXNALMLRTHGI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) aggregates assessed as dissociation constant
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 338.48, ALogP 5.35, HBA 4, HBD 0, PSA 25.36, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: IHKXDJNIIQUFAD-JJPXANAZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-I/PD-L1 interaction (unknown origin) by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 2549.86
Compound (SMILES): Cc1nc(/N=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: AIYCSQYPGGJSRN-ISLYRVAYSA-N
Target: P2Y purinoceptor 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPV8
Assay: Antagonist activity at human P2Y13
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 430.7, ALogP 3.49, HBA 9, HBD 3, PSA 184.81, QED 0.19
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(N4CCCC4=O)ccc3F)n2)cc1Cl
InChIKey: VDJISFMBBRYDBF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 33050 nM (pChEMBL 4.480000019073486)
Descriptors: MW 442.88, ALogP 4, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1C(=O)Cn1cnc(C(N)=O)n1
InChIKey: PUIKIRAILZCSRB-SECBINFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 549.46, ALogP 2.07, HBA 10, HBD 1, PSA 136.02, QED 0.48
Compound (SMILES): NCC1Cc2cc(F)cc(-c3ccc(Cl)cc3Cl)c2O1
InChIKey: MWAYPGAGAUFEGZ-UHFFFAOYSA-N
Target: Aquaporin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29972
Assay: Inhibition of human AQP1 water channel expressed in CHO cells incubated for 10 mins by FLIPR Tetra assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 312.17, ALogP 4.06, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): Cc1nc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c2c3c(sc2n1)CCCC3
InChIKey: UIIXIQYNSYAFGG-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 469.59, ALogP 5.03, HBA 8, HBD 2, PSA 110.01, QED 0.42
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CC(O)C1
InChIKey: LBFUVSVAVKQWEK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 558.68, ALogP 3.39, HBA 9, HBD 2, PSA 126.81, QED 0.25
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCOC3)c2n1
InChIKey: BDGOZKLNJHTCIA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 349.44, ALogP 2.09, HBA 7, HBD 2, PSA 108.05, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)c(OC)c1
InChIKey: YMZJOZDEQYMIOV-KBCMKWCFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 195.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 483.57, ALogP 1.55, HBA 6, HBD 2, PSA 114.04, QED 0.41
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cc(-c3ccc4c(c3)OCO4)c(Cl)s2)cc1O
InChIKey: BCOWVSXSKHGJPD-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) by ADP-Glo luminescent assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.88, ALogP 4, HBA 7, HBD 3, PSA 122.16, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCCC1
InChIKey: QZFJGJOKFAXJGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.93, ALogP 4.39, HBA 4, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccc(F)c(F)c2N1Cc1ccc(COc2ccc(C(N)=O)cc2)cc1
InChIKey: GOZATBVTRHEDGP-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.52, ALogP 4.33, HBA 4, HBD 2, PSA 101.89, QED 0.55
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@@H]2CC(=O)OC(C)(C)C
InChIKey: BYWUOGUODWGCKU-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 422.91, ALogP 5.93, HBA 5, HBD 0, PSA 64.69, QED 0.49
Compound (SMILES): Cc1sc2[nH]c(CNc3ccc(F)cc3)nc(=O)c2c1C
InChIKey: XLYVJCXEFBYGQC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) assessed as decrease in EROD activity using 7-ethoxyresorufin as substrate incubated for 15 mins by resorufin dye based spectrofluorimetry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 303.36, ALogP 3.35, HBA 4, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): O=C(CCCCCCN(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)NO
InChIKey: CIXQTRDAEWYSSH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.59, ALogP 6.45, HBA 3, HBD 2, PSA 52.57, QED 0.16
Compound (SMILES): NCCCCCCN1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: MNHIAFLMHVAZPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 480, ALogP 6.06, HBA 4, HBD 2, PSA 67.59, QED 0.41
Compound (SMILES): Cc1c(COC(C)(C)C(=O)NCc2ccc(C(=O)O)cc2)nn(-c2ccccc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIKey: ZKTHTEMISGYELR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor by FLIPR analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 586.01, ALogP 6.83, HBA 5, HBD 2, PSA 93.45, QED 0.22
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1O
InChIKey: FMVSYRYMESAHBX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.44, ALogP 2.59, HBA 7, HBD 3, PSA 110.36, QED 0.49
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O
InChIKey: QCISRXOREXVJGP-HJTIFDPFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Binding affinity to mouse adenosine A3 receptor assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.94, ALogP 1.62, HBA 8, HBD 4, PSA 112.3, QED 0.44
Compound (SMILES): CNc1ncc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(N)n1
InChIKey: IUJIBCYRJIBIPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.82, ALogP 5.21, HBA 6, HBD 4, PSA 114.19, QED 0.42
Compound (SMILES): COc1ccc(/C=C/C2=NN(c3ccc(S(N)(=O)=O)cc3)C(=O)CC2)cc1OC
InChIKey: OBLFQJNOWUPVAN-HWKANZROSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 415.47, ALogP 2.55, HBA 6, HBD 1, PSA 111.29, QED 0.78
Compound (SMILES): CN(C)CC1CN(C(=O)CCc2ccccc2C(F)(F)F)CCC1(O)c1cccc(O)c1
InChIKey: NKNBPIJIYFJAJH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 450.5, ALogP 3.64, HBA 4, HBD 2, PSA 64.01, QED 0.71
Compound (SMILES): C[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIKey: UDTLPVXKKHGQBG-XZIMXZIZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 17988.71 nM (pChEMBL 4.75)
Descriptors: MW 272.43, ALogP 4.48, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): c1ccc2c(c1)[nH]c1cnc3c4ccncc4[nH]c3c12
InChIKey: RZXWKGHDRQNABH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 258.28, ALogP 3.75, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: NIJRCVCZMLKDMN-UTLFUYNOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1074.31
Compound (SMILES): COc1ccc2sc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)nc2c1
InChIKey: DBJGGOAPOFCPMT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.45, ALogP 2.55, HBA 7, HBD 4, PSA 120.78, QED 0.33
Compound (SMILES): Cc1nn(CCN2CCN(C)CC2)c2cc(NC(=O)NCCCn3cncc3C)ccc12
InChIKey: WNMSYSDHVPMBST-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 438.58, ALogP 2.31, HBA 7, HBD 2, PSA 83.25, QED 0.53
Compound (SMILES): N#C/C=C/c1cc(F)c(Oc2nc(Nc3ccc(C#N)nc3)nc3ccsc23)c(F)c1
InChIKey: BGNPXGGRHSRKNJ-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate assessed as inhibition of biotin-labelled UTP incorporation incubated for 1 hr by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.42, ALogP 5.31, HBA 8, HBD 1, PSA 107.51, QED 0.43
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: NDTGYFQXXMTVQM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 686.86, ALogP 6.63, HBA 8, HBD 2, PSA 111.41, QED 0.1
Compound (SMILES): O=C(O)c1sc2cc(F)ccc2c1Cl
InChIKey: HSRSWUJIPYUCSE-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 230.65, ALogP 3.39, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)nc1NC(=O)C(F)(F)F
InChIKey: OLADVADVPNPCQH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 344.31, ALogP 3.49, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCCCCNC(=O)N4CC[C@H](NC5=Nc6cc(F)ccc6N(CC(F)F)c6ccc(Cl)cc65)C4)c3C2=O)C1=O
InChIKey: OVDZJCVNJNGVFD-DVRVPOOOSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant full length PAK2 assessed as phosphorylation FRET peptide substrate measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 835.33, ALogP 6.84, HBA 9, HBD 3, PSA 146.76, QED 0.12
Compound (SMILES): O=C(/C=C/c1cccc2c1OCO2)c1cccc(Br)c1
InChIKey: ILOCWNYSKAXEPW-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.17, ALogP 4.07, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(OCC(=O)OC)cc1
InChIKey: OCAGKYHABOSISD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 590.73, ALogP 3.67, HBA 10, HBD 1, PSA 125.04, QED 0.19
Compound (SMILES): COc1ccc(-c2n[nH]c(/N=C/c3ccc(O)c(OC)c3)n2)cc1
InChIKey: ZCGVHYALCFQXNY-VCHYOVAHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 324.34, ALogP 2.95, HBA 6, HBD 2, PSA 92.62, QED 0.7
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccc(F)cc1C2=O
InChIKey: MLVYMHCKGZRDFG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 250.19, ALogP 1.57, HBA 5, HBD 0, PSA 90.43, QED 0.6
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)cn12
InChIKey: VJHDAFXRSRJKPL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 326.4, ALogP 2.85, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): CC(C)n1nc(C(=O)NC2CC3CCC(C2)N3CC2CCOCC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: XUONJBJFSHVPNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 410.56, ALogP 3.77, HBA 5, HBD 1, PSA 59.39, QED 0.82
Compound (SMILES): O=C(c1ccc(Nc2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)cc1)N1CCOCC1
InChIKey: OXRCGTGJDGCZCO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 449.46, ALogP 4.04, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O
InChIKey: SGPYLFWAQBAXCZ-FPICDNEVSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3K4me peptide as substrate by fluorescence polarization assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1189.47
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3c[nH]c4cc(F)ccc34)CC2)cc1
InChIKey: FDUPRJQTLOIWRJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.42, ALogP 2.38, HBA 4, HBD 3, PSA 88.67, QED 0.47
Compound (SMILES): CC(C)Cn1ccc2c(N)nc3ccccc3c21
InChIKey: ILBJHERBDAHBSU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 receptor
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.43, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): CC(=O)NCCc1c(C(=O)c2ccccc2[N+](=O)[O-])[nH]c2ccc(Cl)cc12
InChIKey: RKKHLDDWTBJNAM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A549 cells by ELISA assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 385.81, ALogP 3.64, HBA 4, HBD 2, PSA 105.1, QED 0.38
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc(-c3ccc(C(=O)O)cc3)[nH]c2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: ICWWKRYMMXHBLI-IAGONARPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.48, ALogP 5.3, HBA 4, HBD 4, PSA 140.58, QED 0.25
Compound (SMILES): CCOC(=O)c1sc2[nH]c(CNc3ccc(Cl)cc3)nc(=O)c2c1C
InChIKey: FKVLBDCJYWTNGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.85, ALogP 3.74, HBA 6, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(S(C)(=O)=O)cc3)cc2)cc1
InChIKey: FBHGXBGWSZGYCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 601.75, ALogP 5.44, HBA 7, HBD 1, PSA 115.2, QED 0.24
Compound (SMILES): CCc1nn(CC)c(C)c1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: SALJIDJCMVZSQF-AZGAKELHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 92200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 510.7, ALogP 5.06, HBA 5, HBD 1, PSA 61.6, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1nnc(Sc2c(Cl)cncc2Cl)o1
InChIKey: OLKBKVKGSXOXLX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 455.3, ALogP 3.93, HBA 8, HBD 1, PSA 115.05, QED 0.63
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: NORXTKKBBVZTOX-YVLHZVERSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.43, ALogP 2.62, HBA 4, HBD 2, PSA 108.62, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n(CC#Cc4ccc(Cl)c(Cl)c4)ccn23)n(C)c1=O
InChIKey: VYUGMEGJNIINBO-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 expressed in Escherichia coli BL21 using Dabcyl-EDANS and Boc-Abu-Tle-Leu-Gln-AMC as substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 402.24, ALogP 2.04, HBA 7, HBD 0, PSA 66.23, QED 0.46
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(O)c(O)c3)S2)cc1
InChIKey: GBXAVEIUFHAINV-DHDCSXOGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 using H4R3 S1ac and [3H]-SAM as substrate by AlphaLISA assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 311.36, ALogP 3.47, HBA 4, HBD 2, PSA 69.89, QED 0.66
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C2CC2(C#N)c2ccc(C(=O)O)cc2)c(Cl)c1
InChIKey: WFANZAVIIBHKDI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by lanthascreen TR-FRET assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 581.88, ALogP 8.65, HBA 5, HBD 1, PSA 96.35, QED 0.22
Compound (SMILES): CCc1nc2ccc(F)cc2n1-c1nncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: WQVJCXMEFSRARU-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.36, ALogP 4.67, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1
InChIKey: QEVUAKDVSVJAFV-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 467.6, ALogP 2.96, HBA 8, HBD 0, PSA 74.94, QED 0.58
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OC2(C(=O)OC)CC2)c1
InChIKey: KLGHXSMPQNAHDC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 616.76, ALogP 4.2, HBA 10, HBD 1, PSA 125.04, QED 0.18
Compound (SMILES): CC(O)c1cccc(-c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)c1
InChIKey: VTDPHDGUPQQNDG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta40 (unknown origin) aggregation measured every 15 mins by fluorescence based analysis
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.4, ALogP 4.93, HBA 4, HBD 2, PSA 75.4, QED 0.49
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc(Cl)c3)CC2CN(C)C)c1
InChIKey: OJWAKRAXKHJLAE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.95, ALogP 3.19, HBA 4, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccc(F)cc1C.O=C(O)C(F)(F)F
InChIKey: GDGUMHJXHDKPSX-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human Chitotriosidase using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 281.29, ALogP 0.53, HBA 3, HBD 5, PSA 106.11, QED 0.41
Compound (SMILES): COc1cc(/C=C2\CCc3ccc([N+](=O)[O-])cc3\C2=N\O)c(Br)c(OC)c1OC
InChIKey: FRIDVAZGQINFMG-ZTMOFMHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant 6His-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) autophosphorylation expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP and MgCl2 addition measured after 60 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 463.28, ALogP 4.59, HBA 7, HBD 1, PSA 103.42, QED 0.4
Compound (SMILES): CCCOc1ccccc1-c1ccc(-c2cc(C(=O)O)c3cc([N+](=O)[O-])ccc3n2)o1
InChIKey: SMNNWUCOYQBHKS-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 45460 nM (pChEMBL 4.340000152587891)
Descriptors: MW 418.41, ALogP 5.56, HBA 6, HBD 1, PSA 115.7, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2N)ccc1C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: DLKDLWIFRIDRLP-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 498.63, ALogP 4.57, HBA 5, HBD 3, PSA 96.69, QED 0.3
Compound (SMILES): CCCn1c2cc(OCc3cn(Cc4ccccc4Cl)nn3)ccc2c2ccnc(C)c21
InChIKey: BRKZBSHTYDDRHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 445.95, ALogP 5.78, HBA 6, HBD 0, PSA 57.76, QED 0.32
Compound (SMILES): CN(C)[C@@H](CO)CNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: KMOADPAOVDGIGI-GOSISDBHSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.34, ALogP 3.5, HBA 5, HBD 2, PSA 70.39, QED 0.6
Compound (SMILES): Nc1nc(-c2cccc(OCc3ccccc3)c2)cc(-c2ccc(Cl)cc2Cl)n1
InChIKey: BFAJAWNTZHFNRO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 422.32, ALogP 6.28, HBA 4, HBD 1, PSA 61.03, QED 0.41
Compound (SMILES): O=C(Cc1ccc(Br)c(F)c1)N(Cc1ccc(NS(=O)(=O)O)cc1)c1ccccc1
InChIKey: OKPKKOHGCUBJOI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 1775 nM (pChEMBL 5.75)
Descriptors: MW 493.35, ALogP 4.58, HBA 3, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@@H](C)CC)CC1
InChIKey: FXXRDJWLGBGUPK-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.43, ALogP 6.55, HBA 6, HBD 1, PSA 76.58, QED 0.26
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3ccccc3)n2)c(F)c1
InChIKey: FREMENGJSPONAB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 12.45 nM (pChEMBL 7.909999847412109)
Descriptors: MW 312.3, ALogP 2.25, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S
InChIKey: OHRRPYVWDWHTKO-MSUUIHNZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 444.92, ALogP 3.54, HBA 5, HBD 1, PSA 77.92, QED 0.57