lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1
InChIKey: BJFASQXKPBGWNL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 by ELISA
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 413.49, ALogP 4.51, HBA 8, HBD 2, PSA 101.65, QED 0.44
Compound (SMILES): C[C@@H]1[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)O)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12
InChIKey: YUOAAEKOGSLIOE-XIYXGMEGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.43, ALogP 2.02, HBA 4, HBD 3, PSA 94.83, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nccc(-c3nccs3)n2)c1
InChIKey: NYGKSLDYPFTJBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3ncc(C)s3)n2)c1
InChIKey: LZQTVVQZQUWSAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(CO)cs3)n2)c1
InChIKey: UPRPVDAEXQKBSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.4, ALogP 3.45, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): CCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)NC)c3)ccc21
InChIKey: OCRUKNPFPIICEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 466.34, ALogP 5.11, HBA 6, HBD 2, PSA 81.07, QED 0.41
Compound (SMILES): Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(N)=O)c3)ccc21
InChIKey: NOAPEINCMDCENK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.29, ALogP 4.37, HBA 6, HBD 2, PSA 95.06, QED 0.48
Compound (SMILES): CCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIKey: UVIZFSBFHNHFCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.34, ALogP 5.02, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)NCCC4CNCCO4)c3)ccc21
InChIKey: UVHWVZCBNZYLKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 551.45, ALogP 4.38, HBA 8, HBD 3, PSA 102.33, QED 0.3
Compound (SMILES): CC(CC(=O)NC(=N)NCCCc1c[nH]cn1)c1cccs1
InChIKey: MCAARVUCNCRTPF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 319.43, ALogP 2.24, HBA 4, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): CC(CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccn1
InChIKey: YCBUFCVYAPXWON-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 314.39, ALogP 1.57, HBA 4, HBD 4, PSA 106.55, QED 0.35
Compound (SMILES): CC(CC(=O)NC(=N)NCCCc1c[nH]cn1)c1nccs1
InChIKey: VNRCMCFRWRKGPN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 320.42, ALogP 1.63, HBA 5, HBD 4, PSA 106.55, QED 0.35
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)c1ccccc1
InChIKey: GUXOMTZBNDDVQC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 271.32, ALogP 1.3, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)Cc1ccccc1
InChIKey: WVGMEGPGIYKHTE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 285.35, ALogP 1.23, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCc1ccccc1
InChIKey: PUDXEVBPMISDEU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 299.38, ALogP 1.62, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC3=O)nc1
InChIKey: BHUJWKLXOJFZOZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.54, ALogP 3.36, HBA 6, HBD 3, PSA 100.35, QED 0.43
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)C3)nc1
InChIKey: UOGVQPFUBRCCIE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.56, ALogP 3.75, HBA 6, HBD 3, PSA 100.35, QED 0.53
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NC(=O)NC3=O)nc1
InChIKey: PLMLXVWSKONFFN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.54, ALogP 2.82, HBA 7, HBD 4, PSA 129.45, QED 0.35
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NCNC3=O)nc1
InChIKey: MBPWBRLIXYHMKP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.55, ALogP 2.66, HBA 7, HBD 4, PSA 112.38, QED 0.46
Compound (SMILES): CCC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1
InChIKey: PUZRGXWUJLPLHL-VJANTYMQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.51, ALogP 1.54, HBA 4, HBD 3, PSA 87.46, QED 0.68
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1
InChIKey: AFTSSPRTKHXRDU-VJANTYMQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 43110 nM (pChEMBL 4.369999885559082)
Descriptors: MW 372.51, ALogP 1.4, HBA 4, HBD 3, PSA 87.46, QED 0.7
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1
InChIKey: NTBJWBXMMGXNRP-MQGJPIDWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 420.56, ALogP 2.35, HBA 4, HBD 3, PSA 87.46, QED 0.67
Compound (SMILES): CC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1
InChIKey: AYYVLQZMTIGZEW-MLCQCVOFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.58, ALogP 2.74, HBA 4, HBD 3, PSA 87.46, QED 0.63
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Nc1ccccc1
InChIKey: HYCDTYSFDAEELD-VAWYXSNFSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.33, ALogP 3.1, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: OCHSTFBIKFCACY-VAWYXSNFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.36, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIKey: XCLRXFSRZUJEQY-MDZDMXLPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.34, ALogP 2.8, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCO[N+](=O)[O-])cc(O)c12
InChIKey: PQUYKJOHGKFMRH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of aldose reductase from calf lense by AR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 371.35, ALogP 3.53, HBA 7, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCO[N+](=O)[O-])cc(O)c12
InChIKey: CJKJXCHJXFGIAD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of aldose reductase from calf lense by AR assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.4, ALogP 4.31, HBA 7, HBD 1, PSA 112.04, QED 0.31
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: HNJJFOAMCSHSLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase by spectrophotometric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 486.44, ALogP 3.58, HBA 9, HBD 1, PSA 138.94, QED 0.27
Compound (SMILES): CC(=O)NC(c1ccccc1)C1CN(C2CCN(C(=O)c3c(C)cccc3C)CC2)C1
InChIKey: CMZXSEAOIFLVLB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.57, ALogP 3.72, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)C(O)C12CC3CC(CC(C3)C1)C2
InChIKey: HHQAGZDQYWTILZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 391.51, ALogP 4.78, HBA 3, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)C(O)CC12CC3CC(CC(C3)C1)C2
InChIKey: HDAVZLDOGOUJJP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 405.54, ALogP 5.17, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): O=C(NCCc1ccc(OCc2ccccc2)cc1)C(O)CC12CC3CC(CC(C3)C1)C2
InChIKey: URGHQESXNONMOG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 433.59, ALogP 4.89, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): O=C(NCCc1ccc(OCc2ccccc2)cc1)C(O)CCC12CC3CC(CC(C3)C1)C2
InChIKey: VJIVWPKGAIMUEM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.62, ALogP 5.28, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): O=c1c2ccccc2cc2[nH]c3ccccc3n12
InChIKey: QHFYYHVXZTVQPY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 234.26, ALogP 2.93, HBA 2, HBD 1, PSA 37.27, QED 0.5
Compound (SMILES): Cc1nnc(C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: ZHSPLCRKVQNOGM-VXLWULRPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 409.58, ALogP 3.97, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: PISDDJAHCRTSLZ-WIIYFNMSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.63, ALogP 4.78, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12
InChIKey: ZUDXFBWDXVNRKF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells assessed as induction of AhR transcriptional activity incubated for 24 hrs by Quanti-Luc reagent based luminescence assay
Measurement: EC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 284.32, ALogP 4.77, HBA 1, HBD 2, PSA 48.65, QED 0.43
Compound (SMILES): c1ccc2c(c1)[nH]c1cc3c(cc12)[nH]c1ccccc13
InChIKey: YCPBCVTUBBBNJJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Binding affinity to AhR (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 256.31, ALogP 4.96, HBA 0, HBD 2, PSA 31.58, QED 0.39
Compound (SMILES): CCCN1C[C@@H]2C(=O)CC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: VXAKKTBGYHRHTJ-DOTOQJQBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 opioid receptor in guinea pig brain by solid scintillation counting
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 302.42, ALogP 2.32, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Fc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIKey: MUJNCQIINOKYHF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 328.37, ALogP 4.1, HBA 5, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1
InChIKey: KDBVFKKUBSCXLU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.4, ALogP 3.97, HBA 6, HBD 0, PSA 57.38, QED 0.66
Compound (SMILES): Clc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIKey: KXRFPQYWETVBLN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 344.82, ALogP 4.62, HBA 5, HBD 0, PSA 48.15, QED 0.65
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccc3c(c2)CCO3)o1
InChIKey: GZEDLRZDKATTLQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.82, ALogP 4.62, HBA 5, HBD 0, PSA 48.15, QED 0.65
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1
InChIKey: IMCYIKQGNHUSRD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.82, ALogP 4.62, HBA 5, HBD 0, PSA 48.15, QED 0.65
Compound (SMILES): N#Cc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIKey: NNPRJRPWSRTLKN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 335.39, ALogP 3.84, HBA 6, HBD 0, PSA 71.94, QED 0.67
Compound (SMILES): CC1C2C=CC1C(c1c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc13)C2C(=O)O
InChIKey: BSAMRWOMXJWVCE-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ]
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 394.38, ALogP 3.25, HBA 6, HBD 4, PSA 128.2, QED 0.3
Compound (SMILES): FC(F)(F)c1nc2ccc(SSc3ccc4nc(C(F)(F)F)[nH]c4c3)cc2[nH]1
InChIKey: BJIWXWHVTJMLCI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.39, ALogP 6.28, HBA 4, HBD 2, PSA 57.36, QED 0.29
Compound (SMILES): O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2ncccc21
InChIKey: OHPHDPYJEHZGDE-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 452.1, ALogP 3.41, HBA 5, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1I
InChIKey: YSCPEERCUFWGJO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 532.35, ALogP 4.79, HBA 6, HBD 1, PSA 85.59, QED 0.33
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: VFHGEQOHENPOIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.48, ALogP 4.2, HBA 7, HBD 1, PSA 94.82, QED 0.43
Compound (SMILES): COc1cccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)c1
InChIKey: TZUWKNVIHYYXEO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 436.48, ALogP 4.2, HBA 7, HBD 1, PSA 94.82, QED 0.43
Compound (SMILES): CC1(C)C=C(c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1
InChIKey: VWCGEOSDLJAFAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 284.36, ALogP 2.21, HBA 3, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1[C@@H](c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)NC1(C)C
InChIKey: BEJNTSOPKQQKLU-RYUDHWBXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 344.42, ALogP 1.69, HBA 5, HBD 3, PSA 110.1, QED 0.73
Compound (SMILES): CC1(C)NC(C)(C)C(c2nc3c(C(N)=O)cccc3[nH]2)=C1Br
InChIKey: VRJBEDSEECBGEL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 363.26, ALogP 2.93, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): CC1(C)NC(C)(C)C(c2nc3c(C(N)=O)cccc3[nH]2)=C1c1ccccc1
InChIKey: MHHZAEHHILULSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 360.46, ALogP 3.73, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CC1(C)NC(C)(C)C(c2nc3c(C(N)=O)cccc3[nH]2)=C1c1cccc(C(F)(F)F)c1
InChIKey: UEGCCCVWIUOBDC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 428.46, ALogP 4.75, HBA 3, HBD 3, PSA 83.8, QED 0.56
Compound (SMILES): CC1(C)C=C(CSc2nc3c(C(N)=O)cccc3[nH]2)CC(C)(C)N1
InChIKey: NDYRRDODJUJDMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.48, ALogP 3.23, HBA 4, HBD 3, PSA 83.8, QED 0.59
Compound (SMILES): CC1(C)C=C(CSc2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1
InChIKey: FJNUOZMJYDKTSX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.46, ALogP 2.84, HBA 4, HBD 3, PSA 83.8, QED 0.59
Compound (SMILES): CC1(C)C=C(Cn2cnc3c(C(N)=O)cccc32)C(C)(C)N1O
InChIKey: MGPTZADZDRQNMC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.32, HBA 5, HBD 2, PSA 84.38, QED 0.85
Compound (SMILES): CC(C)NC(=O)c1cccc2[nH]c(C3=CC(C)(C)N(O)C3(C)C)nc12
InChIKey: JMGNULWNHOFHLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 3.35, HBA 4, HBD 3, PSA 81.25, QED 0.8
Compound (SMILES): COC(=O)CCNS(=O)(=O)Oc1ccccc1O
InChIKey: GYKYERZJFHKSIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 275.28, ALogP 0.17, HBA 6, HBD 2, PSA 101.93, QED 0.72
Compound (SMILES): CCCCNS(=O)(=O)NCCC(=O)OC
InChIKey: NRNRKBIWJKWFIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 238.31, ALogP -0.23, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: YLJKTIPQSOPGEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 7153 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.92, ALogP 4.85, HBA 7, HBD 1, PSA 94.82, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: WHFANIIIOIBVGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 2143 nM (pChEMBL 5.670000076293945)
Descriptors: MW 485.89, ALogP 4.75, HBA 8, HBD 1, PSA 128.73, QED 0.27
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: OAJWSEGDJMAOJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.45, ALogP 4.1, HBA 8, HBD 1, PSA 128.73, QED 0.3
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: PPPKRNBMZZUAJR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.5, ALogP 4.99, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)s2)cc1
InChIKey: QVBBOYJFBDQZLT-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 316.47, ALogP 6.02, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2C)cc1
InChIKey: NXZPXJXEQBKXLP-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.46, ALogP 6.26, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2F)cc1
InChIKey: WJSJHHUQCNPEPK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.43, ALogP 6.09, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)c(C)c2)cc1
InChIKey: OQAYVUYVRCAPCT-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.46, ALogP 6.26, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc3ccccc13)cc(=O)n2C
InChIKey: RNXCYTSKNUJZDX-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 505.02, ALogP 6, HBA 5, HBD 1, PSA 65.84, QED 0.32
Compound (SMILES): CO[C@](c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1cccc(Cl)c1C)cc(=O)n2C)c1cncn1C
InChIKey: URJAQUYCRCFSSV-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 518.44, ALogP 6.49, HBA 5, HBD 0, PSA 49.05, QED 0.27
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: KVPALVACWJUWHG-XYEHWOGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.45, ALogP 3.64, HBA 3, HBD 3, PSA 60.69, QED 0.78
Compound (SMILES): CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIKey: QMEABTMHWZQTND-AKJWSFQKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.59, ALogP 5.22, HBA 4, HBD 2, PSA 62.58, QED 0.57
Compound (SMILES): CC[C@@]12C[C@@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: KVPALVACWJUWHG-BRKWEVRTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.45, ALogP 3.64, HBA 3, HBD 3, PSA 60.69, QED 0.78
Compound (SMILES): CC[C@@]12C[C@H](O)[C@H](c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: GCOOQJNTLZWDDG-QTPAZIJBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.45, ALogP 4.54, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): CCCN1C[C@H]2C(=O)CC[C@@H]1CN2Cc1ccc(OC)cc1
InChIKey: VXAKKTBGYHRHTJ-WBVHZDCISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 opioid receptor in guinea pig brain by solid scintillation counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.42, ALogP 2.32, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): FC(F)(F)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1
InChIKey: SKMBYIHEKJZMQF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 378.38, ALogP 4.98, HBA 5, HBD 0, PSA 48.15, QED 0.6
Compound (SMILES): Oc1ccccc1C(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
InChIKey: FCSJSKBERJLLHH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.62, ALogP 7.19, HBA 7, HBD 1, PSA 46.01, QED 0.23
Compound (SMILES): CSc1ccc(CC(C)NCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: DQUCJDUXQSMGCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 377.55, ALogP 5.71, HBA 3, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Percent inhibition against Beta-2 adrenergic receptor at 1 uM
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(C)N[C@H]1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1O.Cl
InChIKey: GIEFXLLRTJNFGT-JZKFLRDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 261.32, ALogP 1.13, HBA 4, HBD 3, PSA 70.05, QED 0.76
Compound (SMILES): CC(C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.Cl
InChIKey: GIEFXLLRTJNFGT-LOCPCMAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 261.32, ALogP 1.13, HBA 4, HBD 3, PSA 70.05, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: QTEZIDFJPMQZMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.48, ALogP 4.5, HBA 6, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): CC1(C)C=C(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C(C)(C)N1
InChIKey: JXFWPCIZVTYOEP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 360.46, ALogP 3.87, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): CC1(C)NC(C)(C)C(c2cccc3c2oc2ccccc23)=C1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: WVESEXLUPJDWFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.54, ALogP 5.63, HBA 4, HBD 3, PSA 96.94, QED 0.33
Compound (SMILES): CC1(C)C=C(c2nc3c(C(N)=O)cccc3[nH]2)CC(C)(C)N1
InChIKey: ZKFWXZUJCFLPSP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 298.39, ALogP 2.6, HBA 3, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): CC1(C)C=C(COc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C(C)(C)N1
InChIKey: KINYDIYOQDQFLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 390.49, ALogP 3.79, HBA 4, HBD 3, PSA 93.03, QED 0.58
Compound (SMILES): CC(C)NC(=O)c1cccc2[nH]c(C3=CC(C)(C)NC3(C)C)nc12
InChIKey: WBTKCVPWOXYIRK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.24, HBA 3, HBD 3, PSA 69.81, QED 0.81
Compound (SMILES): COC(=O)[C@H](C)NS(=O)(=O)N[C@@H](C)C(=O)OC
InChIKey: MWEAVUQELVYREJ-WDSKDSINSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 268.29, ALogP -1.47, HBA 6, HBD 2, PSA 110.8, QED 0.57
Compound (SMILES): COC(=O)[C@@H](NS(=O)(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIKey: SFKPFAMBJXUDLI-UWVGGRQHSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.4, ALogP -0.19, HBA 6, HBD 2, PSA 110.8, QED 0.6
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: NUISOVXRADMEOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 451.45, ALogP 4.1, HBA 8, HBD 1, PSA 128.73, QED 0.3
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QXKBQOUJFFHIPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.45, ALogP 4.1, HBA 8, HBD 1, PSA 128.73, QED 0.3
Compound (SMILES): Nc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: BNDHVTSLDFBAQM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.46, ALogP 3.77, HBA 7, HBD 2, PSA 111.61, QED 0.42
Compound (SMILES): Nc1cccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)c1
InChIKey: KURSQFHHJPXYNG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 421.46, ALogP 3.77, HBA 7, HBD 2, PSA 111.61, QED 0.42
Compound (SMILES): CO[C@H]1C[C@H](C)Cc2cc(cc(Cl)c2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
InChIKey: BNJLLGCOAADABB-WCTXHBHRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human recombinant Hsp90alpha N-terminal domain by scintillation proximity assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 553.1, ALogP 4.73, HBA 7, HBD 4, PSA 140.34, QED 0.31
Compound (SMILES): CO[C@H]1C[C@H](C)Cc2cccc(c2)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
InChIKey: VSRDDIXOACNXNB-DULVUOHVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human recombinant Hsp90alpha N-terminal domain by isothermal titration calorimetry
Measurement: Kd = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 502.65, ALogP 4.37, HBA 6, HBD 3, PSA 120.11, QED 0.53
Compound (SMILES): CO[C@H]1C[C@H](C)Cc2cc(ccc2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
InChIKey: SIXVFZKPBRDLQR-LRFOCFGISA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human recombinant Hsp90alpha N-terminal domain by isothermal titration calorimetry
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 518.65, ALogP 4.08, HBA 7, HBD 4, PSA 140.34, QED 0.35
Compound (SMILES): CCCCCCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: WPFLWZFRGPNNIV-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 333.45, ALogP 5.17, HBA 4, HBD 1, PSA 59.42, QED 0.64
Compound (SMILES): CCCCCCNC(=O)COc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: BUVAUYANRKGVEO-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.48, ALogP 3.89, HBA 5, HBD 2, PSA 88.52, QED 0.61
Compound (SMILES): CCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: BXLYSGAPEKJSCL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 307.37, ALogP 3.23, HBA 5, HBD 1, PSA 68.65, QED 0.8
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIKey: FFRHSGSLZDXURB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.43, ALogP 6.09, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCCCCCc1ccc(-c2ccc(C(=O)O)s2)cc1
InChIKey: QEVYTTGHNLVKGN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 302.44, ALogP 5.63, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCCCCCc1ccc(-c2ccc(C(=O)O)cc2C)cc1
InChIKey: FOWFCXWOMTYHOZ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 5.87, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CCCCCCCc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIKey: DBNHLTPJKKCXJQ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 314.4, ALogP 5.7, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=CC[C@@]12CC[C@](O)(C#CC)C[C@H]1CCc1cc(O)ccc12
InChIKey: YTKAYWYQPDHXNV-NSISKUIASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 296.41, ALogP 3.71, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(C)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: UKQSPRJRVOKNNC-ZTFGCOKTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.37, ALogP 3.15, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: LMAFSLWCXOQARP-ATZDWAIDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.4, ALogP 3.54, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(/C=C/C)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: LHPFHQUGVSOUDU-CGCKRDNNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.41, ALogP 3.71, HBA 2, HBD 2, PSA 40.46, QED 0.61
Compound (SMILES): CC(N)Cc1cccc2ccccc12
InChIKey: ODTJDLMNBKMVGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 5630 nM (pChEMBL 5.25)
Descriptors: MW 185.27, ALogP 2.73, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CC(N)Cc1ccc2ccccc2c1
InChIKey: UPQSZFKXKRKCGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells by [3H]-inositol phosphate accumulation assay
Measurement: EC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 185.27, ALogP 2.73, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): COc1ccc2cc(CC(C)N)ccc2c1
InChIKey: YYZOZFYDYBTLPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 215.3, ALogP 2.74, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CCOc1ccc2cc(CC(C)N)ccc2c1
InChIKey: RIBPBDJODPIITD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 229.32, ALogP 3.13, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CCCOc1ccc2cc(CC(C)N)ccc2c1
InChIKey: CRXAYNAYXGFRGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 243.35, ALogP 3.52, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CC1(C)CC(c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1O
InChIKey: VSHLSBGNWXPKGS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 302.38, ALogP 2.4, HBA 4, HBD 3, PSA 95.24, QED 0.79
Compound (SMILES): CC1(C)C(Br)=C(c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1O
InChIKey: AZSNIXHNIPCNKQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.26, ALogP 3.03, HBA 4, HBD 3, PSA 95.24, QED 0.75
Compound (SMILES): CC1(C)C(c2ccccc2)=C(c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1O
InChIKey: AYGQTIVMUHTVJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.46, ALogP 3.83, HBA 4, HBD 3, PSA 95.24, QED 0.65