lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4cccs4)n2)C3)n(C)c1=O
InChIKey: YQRZRTIMIDGUQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membrane by liquid scintillation counting method
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.52, ALogP 1.63, HBA 10, HBD 0, PSA 77.95, QED 0.51
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: QVJYNGNHBJDXQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from full length human cloned 5-HT7bR expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.57, ALogP 3.21, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: CNZBEMAMJJVIBN-SSUZURRFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Full agonist activity at mouse MC5R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 775.65, ALogP -0.72, HBA 7, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CHQPVKQIKUZXJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 568.7, ALogP 3.35, HBA 10, HBD 3, PSA 132.03, QED 0.26
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc12
InChIKey: IKVMUHKOZGZFPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.38, ALogP 2.87, HBA 7, HBD 0, PSA 88.65, QED 0.4
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12
InChIKey: NDOSSVSVYPBESY-PZMJSKFESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of thrombin-induced intracellular calcium mobilization preincubated for 15 mins followed by thrombin addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 2448.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: IIBXFUOKWUWBBF-JHKJEGEHSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 3360.72
Compound (SMILES): CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIKey: FNGNFKLDKUCGLD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculovirus infected sf21 cells using biotin labelled Ahx-KKLNRTLSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 574.01, ALogP 4.47, HBA 8, HBD 2, PSA 106.17, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: ITBFUPXYZRTBGZ-WPIPPELCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of C-terminal His6-tagged linked West Nile virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) preincubated for 15 mins followed by AbzGly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr substrate addition and measured for 15 mins by fluorescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1621.93
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: HGCJKDOLUCMPFE-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 45 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.55, ALogP 4.62, HBA 7, HBD 2, PSA 102.93, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1)c1ccc(S(=O)(=O)F)cc1
InChIKey: UFKBEUSIUABBTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding measured after 1 hr by scintillation spectrometry method
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 518.49, ALogP 5.28, HBA 6, HBD 1, PSA 93.43, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: FICXFWNJOAALAY-KIJFRTIESA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 2.935 nM (pChEMBL 8.529999732971191)
Descriptors: MW 3772.23
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)OCCc3ccccc3)CC2)n1
InChIKey: SBRRGTBDKMGSKA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 360.46, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(CCCCCC(=O)NO)c2ccccc2n1
InChIKey: XQCPGFJFDSSKBD-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.5, ALogP 3.47, HBA 8, HBD 4, PSA 141.6, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Br
InChIKey: MOQPYUBNCWCUAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.38, ALogP 2.24, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AQFMCHAQHTWXNK-KXQCFMTKSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.796 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4004.51
Compound (SMILES): O=C1Nc2ccc(Br)cc2S(=O)(=O)N1
InChIKey: VTJWRYVVYUVXJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 277.1, ALogP 1.27, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: PLTYBLRPHNEJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478, ALogP 3.37, HBA 6, HBD 2, PSA 114.08, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QAMNGPKNWWTUNS-KXCTZEPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes incubated for 1 hr by [35S]-GTPgammaS coupling assay
Measurement: EC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1167.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DFJQVFDXUHDLDY-COJFGNDKSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.855 nM (pChEMBL 9.069999694824219)
Descriptors: MW 3676.19
Compound (SMILES): Cc1cc(-c2cnc3ccn(Cc4ccccn4)c3c2)ccc1F
InChIKey: QMNIVESMZXTVLD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes measured after 80 mins by TopCount scintillation analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.37, ALogP 4.59, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
InChIKey: ZGBAPSHWPBXEKN-QFZRFWILSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Selectivity interaction (MMPs panel (Panlabs panel, Bayer)) EUB0000725a MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.57, ALogP 3.6, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): CC(NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)C(F)(F)F
InChIKey: FAIZUAWLKOHMOP-ZOIXLQFFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibition of type 2 5alpha reductase in rat prostate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.59, ALogP 5.49, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CLLGHLBOKBGPOO-BZOQINTHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3734.22
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)o1
InChIKey: RZBBQNAIKHGIFW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 462.55, ALogP 3.65, HBA 6, HBD 2, PSA 101.04, QED 0.5
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)nc(N)[nH]c43)c2n1
InChIKey: OBVRMYNUIAANLG-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: 3H-cGAMP Filtration Binding Assay (HAQ STING): The compounds were serially titrated by the Hamilton STARPlus CORE in a 96-well plate (Greiner, #651201) using a 1:3 ten-point dose response format. After compound preparation, a 2.2 ug/ml working concentration of STING membrane (SEQ. ID. No. 2) was prepared by diluting concentrated membrane into assay buffer (1×PBS; Invitrogen #SH30028.02) and douncing 7× using a manual tissue homogenizer (Wheaton, #357546). 148 uL of prepared membrane was then manually added to each well of a 96-well deep-well polypropylene plate (Fisher Scientific, #12-566-121). Following membrane addition, 2 uL of either titrated test compound, DMSO control (Sigma #276855), or cold cGAMP control (prepared in-house) was added to the appropriate wells using a Biomek FX. Compound and membrane then preincubated for 60 min at RT to allow compound binding to equilibrate. Following equilibration, 8 nM of [3H] c-GAMP ligand was prepared by diluting into assay buffer, and 50 uL of this working stock was then manually added to each well of the assay plate. Plates were then incubated at RT for 60 min, and the contents of each assay plate were then filtered through a 96-well GF/B filter plate (PerkinElmer, #6005250) using a TomTec MachIII Cell Harvester equipped with 20 mM HEPES buffer (Fisher Scientific, #BP299500). The filter plates were then dried at 55° C. for 30 min using a pressurized VWR oven before 30 uL of Ultima GoldF scintillate was added to each well. Tritium levels for each reaction well were then measured using a PerkinElmer TopCount plate reader.
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 689.43, ALogP -2.76, HBA 21, HBD 8, PSA 355.67, QED 0.1
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
InChIKey: PCQPAKMJSYGXRE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human N-terminal GST-His6-fused CDK7 (M1 to F346 residues)/N-terminal His-tagged cyclin H (M1 to L323 residues)/N-terminal His6-tagged MAT1 (M1 to S306 residues) expressed in baculovirus infected Sf9 insect cells using (YSPTSPS)2KK as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 419.56, ALogP 4.2, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: KRFUPWONDXEJMB-AOYPEHQESA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.6, ALogP 5.59, HBA 4, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: BDXBDXZHMOFNOY-INIZCTEOSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT4 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 473.46, ALogP 1.59, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: PLOQCPGEMKIJBX-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at gal4-fused rat mineralocorticoid receptor LBD in expressed in human U2OS cells by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.83, ALogP 2.21, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): COC(=O)c1ccc(COc2ccc3nc(N)sc3c2)cc1
InChIKey: SBNPTOQDKINYCA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.37, ALogP 3.24, HBA 6, HBD 1, PSA 74.44, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4cccs4)n2)C3)n(C)c1=O
InChIKey: YQRZRTIMIDGUQW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.52, ALogP 1.63, HBA 10, HBD 0, PSA 77.95, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CHQPVKQIKUZXJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.7, ALogP 3.35, HBA 10, HBD 3, PSA 132.03, QED 0.26
Compound (SMILES): CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIKey: FNGNFKLDKUCGLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000701a TBK1
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 574.01, ALogP 4.47, HBA 8, HBD 2, PSA 106.17, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: HGCJKDOLUCMPFE-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculovirus infected sf21 cells using biotin labelled Ahx-KKLNRTLSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 524.55, ALogP 4.62, HBA 7, HBD 2, PSA 102.93, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1)c1ccc(S(=O)(=O)F)cc1
InChIKey: UFKBEUSIUABBTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]JNJ-46281222 from human mGlu2 receptor transiently expressed in CHOK1 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 518.49, ALogP 5.28, HBA 6, HBD 1, PSA 93.43, QED 0.28
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(CCCCCC(=O)NO)c2ccccc2n1
InChIKey: XQCPGFJFDSSKBD-HNNXBMFYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-fusion tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in insect cells using fluorogenic peptide p53 residues 379-382 (RHK(Ac)K(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 434.5, ALogP 3.47, HBA 8, HBD 4, PSA 141.6, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Br
InChIKey: MOQPYUBNCWCUAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.38, ALogP 2.24, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: PLTYBLRPHNEJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 478, ALogP 3.37, HBA 6, HBD 2, PSA 114.08, QED 0.56
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
InChIKey: ZGBAPSHWPBXEKN-QFZRFWILSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Selectivity interaction (MMPs panel (Panlabs panel, Bayer)) EUB0000725a MMP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.57, ALogP 3.6, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CLLGHLBOKBGPOO-BZOQINTHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 3734.22
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)o1
InChIKey: RZBBQNAIKHGIFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.55, ALogP 3.65, HBA 6, HBD 2, PSA 101.04, QED 0.5
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
InChIKey: PCQPAKMJSYGXRE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human N-terminal GST-His6-fused CDK9 (M1 to F372 residues)/N-terminal His6-tagged cyclin T1 (M1 to K726 residues) expressed in baculovirus infected Sf9 insect cells using (YSPTSPS)2KK as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.56, ALogP 4.2, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: KRFUPWONDXEJMB-AOYPEHQESA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXRbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.6, ALogP 5.59, HBA 4, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: BDXBDXZHMOFNOY-INIZCTEOSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FR2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 473.46, ALogP 1.59, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: PLOQCPGEMKIJBX-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells assessed as blocking of nuclear translocation of mineralocorticoid receptor in presence of aldosterone by receptor translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.83, ALogP 2.21, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): COC(=O)c1ccc(COc2ccc3nc(N)sc3c2)cc1
InChIKey: SBNPTOQDKINYCA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 3.24, HBA 6, HBD 1, PSA 74.44, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4cccs4)n2)C3)n(C)c1=O
InChIKey: YQRZRTIMIDGUQW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 414.52, ALogP 1.63, HBA 10, HBD 0, PSA 77.95, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CHQPVKQIKUZXJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M exon19 deletion double mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 568.7, ALogP 3.35, HBA 10, HBD 3, PSA 132.03, QED 0.26
Compound (SMILES): CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIKey: FNGNFKLDKUCGLD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000701a IKBKE
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 574.01, ALogP 4.47, HBA 8, HBD 2, PSA 106.17, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: HGCJKDOLUCMPFE-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of wild-type human partial length ULK1 (M1 to T309 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 524.55, ALogP 4.62, HBA 7, HBD 2, PSA 102.93, QED 0.38
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(CCCCCC(=O)NO)c2ccccc2n1
InChIKey: XQCPGFJFDSSKBD-HNNXBMFYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 434.5, ALogP 3.47, HBA 8, HBD 4, PSA 141.6, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Br
InChIKey: MOQPYUBNCWCUAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.38, ALogP 2.24, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: PLTYBLRPHNEJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478, ALogP 3.37, HBA 6, HBD 2, PSA 114.08, QED 0.56
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
InChIKey: ZGBAPSHWPBXEKN-QFZRFWILSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Selectivity interaction (MMPs panel (Panlabs panel, Bayer)) EUB0000725a MMP3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.57, ALogP 3.6, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CLLGHLBOKBGPOO-BZOQINTHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 3734.22
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)o1
InChIKey: RZBBQNAIKHGIFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch clamp assay
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 462.55, ALogP 3.65, HBA 6, HBD 2, PSA 101.04, QED 0.5
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
InChIKey: PCQPAKMJSYGXRE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 419.56, ALogP 4.2, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: KRFUPWONDXEJMB-AOYPEHQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: General RORgamma SPA binding assay : The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA). The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM, for 10 min at rt in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% glycerol (Sigma Cat#G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce [3H] 25-hydroxycholesterol specific binding by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 652.6, ALogP 5.59, HBA 4, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: BDXBDXZHMOFNOY-INIZCTEOSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon plot analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.46, ALogP 1.59, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: PLOQCPGEMKIJBX-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells assessed as induction of nuclear translocation of mineralocorticoid receptor in absence of aldosterone by receptor translocation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.83, ALogP 2.21, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CHQPVKQIKUZXJB-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 568.7, ALogP 3.35, HBA 10, HBD 3, PSA 132.03, QED 0.26
Compound (SMILES): CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIKey: FNGNFKLDKUCGLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Affinity Biochemical interaction (TR-FRET-based kinase activity inhibition assay (1 µM ATP)) EUB0000701a TBK1
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 574.01, ALogP 4.47, HBA 8, HBD 2, PSA 106.17, QED 0.33
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(CCCCCC(=O)NO)c2ccccc2n1
InChIKey: XQCPGFJFDSSKBD-HNNXBMFYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant N-terminal Streptavidin2-tagged HDAC11 (1 to 347 residues) expressed in baculovirus infected insect cells using fluorogenic HDAC class 2a as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 9819 nM (pChEMBL 5.010000228881836)
Descriptors: MW 434.5, ALogP 3.47, HBA 8, HBD 4, PSA 141.6, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Br
InChIKey: MOQPYUBNCWCUAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.38, ALogP 2.24, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: PLTYBLRPHNEJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 478, ALogP 3.37, HBA 6, HBD 2, PSA 114.08, QED 0.56
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
InChIKey: ZGBAPSHWPBXEKN-QFZRFWILSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Selectivity interaction (MMPs panel (Panlabs panel, Bayer)) EUB0000725a MMP7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.57, ALogP 3.6, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
InChIKey: PCQPAKMJSYGXRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin)
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 419.56, ALogP 4.2, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: KRFUPWONDXEJMB-AOYPEHQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding Assay : The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA). The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM, for 10 min at rt in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 652.6, ALogP 5.59, HBA 4, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: BDXBDXZHMOFNOY-INIZCTEOSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs
Measurement: IC50 <= 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 473.46, ALogP 1.59, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CHQPVKQIKUZXJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 568.7, ALogP 3.35, HBA 10, HBD 3, PSA 132.03, QED 0.26
Compound (SMILES): CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIKey: FNGNFKLDKUCGLD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Affinity Biochemical interaction (TR-FRET-based kinase activity inhibition assay (1 µM ATP)) EUB0000701a IKBKE
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 574.01, ALogP 4.47, HBA 8, HBD 2, PSA 106.17, QED 0.33
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(CCCCCC(=O)NO)c2ccccc2n1
InChIKey: XQCPGFJFDSSKBD-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 434.5, ALogP 3.47, HBA 8, HBD 4, PSA 141.6, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Br
InChIKey: MOQPYUBNCWCUAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 437.38, ALogP 2.24, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: PLTYBLRPHNEJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 478, ALogP 3.37, HBA 6, HBD 2, PSA 114.08, QED 0.56
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
InChIKey: ZGBAPSHWPBXEKN-QFZRFWILSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Selectivity interaction (MMPs panel (Panlabs panel, Bayer)) EUB0000725a MMP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.57, ALogP 3.6, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CHQPVKQIKUZXJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 568.7, ALogP 3.35, HBA 10, HBD 3, PSA 132.03, QED 0.26
Compound (SMILES): CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIKey: FNGNFKLDKUCGLD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000701a TMEM97
Measurement: Ki = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 574.01, ALogP 4.47, HBA 8, HBD 2, PSA 106.17, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Br
InChIKey: MOQPYUBNCWCUAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.38, ALogP 2.24, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: PLTYBLRPHNEJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 478, ALogP 3.37, HBA 6, HBD 2, PSA 114.08, QED 0.56
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
InChIKey: ZGBAPSHWPBXEKN-QFZRFWILSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Selectivity interaction (MMPs panel (Panlabs panel, Bayer)) EUB0000725a MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.57, ALogP 3.6, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIKey: FNGNFKLDKUCGLD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 2194.58 nM (pChEMBL 5.659999847412109)
Descriptors: MW 574.01, ALogP 4.47, HBA 8, HBD 2, PSA 106.17, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Br
InChIKey: MOQPYUBNCWCUAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 437.38, ALogP 2.24, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: PLTYBLRPHNEJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 478, ALogP 3.37, HBA 6, HBD 2, PSA 114.08, QED 0.56