lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: SOUYYRXENUITFU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 322.32, ALogP 1.06, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): Fc1ccccc1C1Cc2nccn2C1
InChIKey: BVXHLVHSYQUGBZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 202.23, ALogP 2.36, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): N#Cc1ccccc1C1Cc2nccn2C1
InChIKey: KMOFNRDXTFJLAO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 2.09, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): COCc1ccccc1C1Cc2nccn2C1
InChIKey: VLRKQMQYVWMCDX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.37, HBA 3, HBD 0, PSA 27.05, QED 0.81
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3cnccc3C#N)cc2c2n[nH]c(=O)n12
InChIKey: WTMCNNASCCFCNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 455.91, ALogP 4.52, HBA 7, HBD 1, PSA 112.62, QED 0.42
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): NCc1noc(-c2nn(CCc3ccccc3)c3ccccc23)n1
InChIKey: ZXTLABBYSGWDFY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 319.37, ALogP 2.79, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): NCc1noc(-c2c3ccccc3nn2CCc2ccccc2)n1
InChIKey: PFTDNSUXTCAVTH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 319.37, ALogP 2.79, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): NCc1noc(-c2n[nH]c3ccccc23)n1
InChIKey: JEIAXXDLYDZQPO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 215.22, ALogP 1.07, HBA 5, HBD 2, PSA 93.62, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
InChIKey: RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.85, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.53
Compound (SMILES): CN1CCN(CN2C(=O)C(=O)c3ccccc32)CC1
InChIKey: IKMDHAUGGJHNHD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 0.42, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C1C(=O)N(CN2CCN(CN3C(=O)C(=O)c4ccccc43)C2)c2ccccc21
InChIKey: CZMDKNPACZEFRC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 390.4, ALogP 0.94, HBA 6, HBD 0, PSA 81.24, QED 0.72
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c2nncn12
InChIKey: WVDJTKNTFJTWOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 448.36, ALogP 6.61, HBA 5, HBD 0, PSA 55.97, QED 0.3
Compound (SMILES): NC(=O)C1(C2CCCCN2)C[C@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: LIGAXKWGEDSCQR-JGUPTHKFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned ORL1 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 472.46, ALogP 5.32, HBA 3, HBD 2, PSA 58.36, QED 0.62
Compound (SMILES): NC(N)=NC(=O)c1ncc(-c2cccc(-c3ccccc3)c2)nc1N
InChIKey: GPXVQHMVAOPWSO-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35240
Assay: Inhibition of rat ASIC3 assessed as inhibition of peak current by patch clamp electrophysiology
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 332.37, ALogP 1.81, HBA 4, HBD 3, PSA 133.27, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(-c3nc(CN)no3)c3ccccc32)cc1OC
InChIKey: SHBGFCNAOKZKAL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.43, ALogP 1.8, HBA 10, HBD 1, PSA 135.36, QED 0.5
Compound (SMILES): C[C@@H](Nc1c(Nc2ccn[nH]2)c(=O)c1=O)c1ccccc1
InChIKey: MTSGTWVVCJFRLJ-SECBINFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 282.3, ALogP 1.92, HBA 5, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3F)c2)c(=O)c1=O)c1ccccc1
InChIKey: QORWVTRTDZBDNT-CQSZACIVSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.41, ALogP 4.4, HBA 5, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-mediated intracellular calcium mobilization by FLIPR method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2Cl)n1.[Na+]
InChIKey: ULMVHDYUXBTTIU-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-mediated intracellular calcium mobilization by FLIPR method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)n1.[Na+]
InChIKey: HUJZQCGWEZDSTR-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as inhibition of PGE2-mediated intracellular calcium mobilization by FLIPR method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.69, ALogP 5.91, HBA 3, HBD 1, PSA 59.42, QED 0.54
Compound (SMILES): OC1(c2cccnc2)C2CCC1CN(C(c1ccccc1Cl)c1ccccc1Cl)C2
InChIKey: UWBWOZBHRKFAFY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 7255 nM (pChEMBL 5.139999866485596)
Descriptors: MW 439.39, ALogP 5.71, HBA 3, HBD 1, PSA 36.36, QED 0.57
Compound (SMILES): C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CC[C@@]1(O)c1ccccc1
InChIKey: GRXVSGFWVGQEOE-NLFFAJNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 357.5, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)NCc1noc(-c2n[nH]c3ccccc23)n1
InChIKey: JPPZDWWOEXEUQO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.33, ALogP 2.64, HBA 6, HBD 2, PSA 105.93, QED 0.77
Compound (SMILES): O=C1Nc2ccc(/C=C/c3ccccc3)cc2C1=O
InChIKey: KJZBRZRRHIURGP-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 249.27, ALogP 2.99, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1Nc2ccc(/C=C/c3cccc(Cl)c3)cc2C1=O
InChIKey: ZKYUNESJTCRBIF-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant wild-type MAOB from human liver expressed in Pichia pastoris
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.71, ALogP 3.65, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C1Nc2ccc(/C=C/c3cccc(F)c3)cc2C1=O
InChIKey: UQOGXLMBLXKBJJ-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant wild-type MAOB from human liver expressed in Pichia pastoris
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 267.26, ALogP 3.13, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccco3)c2)c(=O)c1=O)c1ccccc1
InChIKey: WSGJNLVHAHAWQS-CYBMUJFWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.39, ALogP 3.85, HBA 6, HBD 2, PSA 84.23, QED 0.51
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccsc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: IHKOUBVQGUHCQJ-CYBMUJFWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 375.45, ALogP 4.32, HBA 6, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-GQCTYLIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Agonist activity at mouse TRPA1 channel expressed in HEK293 cells assessed as increase in intracellular calcium influx
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): [O-]c1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4
InChIKey: DFQOXFIPAAMFAU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1-mediated relaxation of supercoiled pBR322 DNA
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 265.27, ALogP 1.64, HBA 3, HBD 0, PSA 45.4, QED 0.46
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3[C@@H]2c2cc(O)cc(O)c2)cc1
InChIKey: LILPTCHQLRKZNG-LPGNHZEISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated for 15 mins followed by p-tyramine substrate addition and measured after 20 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]3[C@H](c4ccc(O)cc4)c4c(O)cc(O)cc4[C@@H]23)cc1
InChIKey: YNVJOQCPHWKWSO-ZBVBGGFBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 454.48, ALogP 5.08, HBA 6, HBD 6, PSA 121.38, QED 0.25
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: NVSLBOBPSCMMSO-BVLVEXITSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1205.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QQHOFZNACVKNHK-SXVLBCBNSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1081.24
Compound (SMILES): O=c1cc(CCc2ccccc2)oc2cccc(O)c12
InChIKey: OLLHYYCQHNBTQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from 5-HT3 receptor (unknown origin)
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.3, ALogP 3.28, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): CN1[C@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)OCO3)OCO4
InChIKey: PGINMPJZCWDQNT-GJZGRUSLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 323.35, ALogP 2.97, HBA 5, HBD 0, PSA 40.16, QED 0.75
Compound (SMILES): COC1=CC(=O)C=C(OC)C1(O)CC(C)=O
InChIKey: KMNCHTPRXWQOIZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 226.23, ALogP 0.34, HBA 5, HBD 1, PSA 72.83, QED 0.75
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2
InChIKey: JEJFTTRHGBKKEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.51, ALogP 4.78, HBA 6, HBD 0, PSA 55.38, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1
InChIKey: DHEMTWWLRLOBKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by discontinuous radioactive TLC assay
Measurement: IC50 = 15270 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.77, ALogP 3.62, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1
InChIKey: LVANTWLBTIEHSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE (type VI-S) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.42, ALogP 5.27, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): CCC/C=C1\OC(=O)C2=C1CCC=C2
InChIKey: IQVQXVFMNOFTMU-FLIBITNWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Antagonist activity at mouse TRPA1 expressed in HEK293F cells as increase in Ca2+ influx by FLIPR calcium assay
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 190.24, ALogP 2.87, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): COc1cc2c(cc1-c1cc3cc4ccoc4cc3oc1=O)OCO2
InChIKey: PENSQRMNZZWMGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.52
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1
InChIKey: NXJCRELRQHZBQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 206.2, ALogP 1.81, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): COc1cc2oc(=O)ccc2c2c1C=CC(C)(C)O2
InChIKey: WTBVBNPZXAQTHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 258.27, ALogP 2.99, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1
InChIKey: LBQIJVLKGVZRIW-ZDUSSCGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 73400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 324.38, ALogP 4, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): C=C1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
InChIKey: VPMTUSRUIJFRMW-XCYSCKFXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in absence of BSA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 454.7, ALogP 7.01, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C2=C1C
InChIKey: DZVARQVBYAEZFI-JZQYXDLISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in absence of BSA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.7, ALogP 7.15, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(Cl)cccc21
InChIKey: MIAQTWNDRFRVOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Activation of rat muscarinic M2 receptor expressed in CHO cells co-expressing chimeric Gqi5 protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.7, ALogP 4.09, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(S(N)(=O)=O)CC2
InChIKey: ITRRXDRKBBXWKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped flow CO2 hydration method
Measurement: Ki = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 382.87, ALogP 2.51, HBA 4, HBD 1, PSA 81.86, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C#N)cc1)N(S(N)(=O)=O)CC2
InChIKey: QZYNHLXQRYLTKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped flow CO2 hydration method
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.43, ALogP 1.73, HBA 5, HBD 1, PSA 105.65, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(S(N)(=O)=O)CC2
InChIKey: VGDQXHGPCZIYJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped flow CO2 hydration method
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 366.41, ALogP 1.99, HBA 4, HBD 1, PSA 81.86, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(S(N)(=O)=O)CC2
InChIKey: WEEXCXWHPJKSLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped flow CO2 hydration method
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 362.45, ALogP 2.16, HBA 4, HBD 1, PSA 81.86, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(S(N)(=O)=O)CC2
InChIKey: GRCLVIQEAYEYKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped flow CO2 hydration method
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.42, ALogP 1.76, HBA 6, HBD 1, PSA 125, QED 0.61
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O
InChIKey: NSUAESZFZHYVHU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by beta scintillation counter
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.52, ALogP 4.87, HBA 6, HBD 2, PSA 98.12, QED 0.38
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4ccccc4n3)CC2)c1
InChIKey: AHMDYOOHWSZVAL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.49, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): COCCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: WGLNCZMKYLRKRK-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.66, ALogP 3.43, HBA 8, HBD 2, PSA 131.47, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: VJHXJEDXSPNSEK-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.61, ALogP 3.71, HBA 6, HBD 2, PSA 113.01, QED 0.62
Compound (SMILES): CC(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)C(=O)O)CC1
InChIKey: SMAMMQUTTZLMCT-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 534.58, ALogP 4.42, HBA 6, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC)CC3)s2)cc1
InChIKey: DRZVRHXLLPGGIL-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 3.02, HBA 7, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: ZFZLJMLRYQQQJX-KRWDZBQOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human THP1 cells assessed as inhibition of CCL5-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 338.54, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HWLLYFXDDGGHOE-BCSUUIJWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 394.31, ALogP 3.83, HBA 3, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCCC3F)nn2-c2ncccc2Cl)cn1
InChIKey: YPPWGAAMPXLSEU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 399.9, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2-c2ncccc2Cl)cn1
InChIKey: BUSSQQRPMMHCBN-SJORKVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 399.9, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(C)c(CNC3CCC(F)(F)C3)nn2-c2ncccc2Cl)cn1
InChIKey: DMJMZMXUINSYIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 417.89, ALogP 4.88, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cc1ncc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)cc1F
InChIKey: VMGWUSHQPDSHSZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 399.9, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(S(N)(=O)=O)CC2
InChIKey: YWUXDDWSEKTAKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped flow CO2 hydration method
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 393.42, ALogP 1.76, HBA 6, HBD 1, PSA 125, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc(N)c1)N(S(N)(=O)=O)CC2
InChIKey: QGMOEZSXVNPSJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped flow CO2 hydration method
Measurement: Ki = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 363.44, ALogP 1.44, HBA 5, HBD 2, PSA 107.88, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(N)cc1)N(S(N)(=O)=O)CC2
InChIKey: LRJPUNGMUDNTMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped flow CO2 hydration method
Measurement: Ki = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 363.44, ALogP 1.44, HBA 5, HBD 2, PSA 107.88, QED 0.8
Compound (SMILES): CC(C)c1onc(C[S+]([O-])c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QMDSMBFIKFKGBD-MDZDMXLPSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Activity at LRH assessed as coactivator peptide interaction with receptor ligand binding domain by FRET assay
Measurement: XC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 604.94, ALogP 8.51, HBA 5, HBD 1, PSA 95.62, QED 0.14
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4ncsc34)o2)c1
InChIKey: KODBDIFHMBDFOH-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 expressed in human hepatocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.51, ALogP 4.18, HBA 9, HBD 2, PSA 124.75, QED 0.35
Compound (SMILES): CCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: VOHDRNMYQAWLKL-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.61, ALogP 3.41, HBA 7, HBD 2, PSA 122.24, QED 0.55
Compound (SMILES): CCCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: IGDBRYFDPWPBAI-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 510.63, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): CCCCOC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OCC)cc3)s2)C(=O)O)CC1
InChIKey: KLPSRFNMJRNHAH-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.66, ALogP 4.19, HBA 7, HBD 2, PSA 122.24, QED 0.42
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OCC(C)C)CC3)s2)cc1
InChIKey: VZIBNJOTVVYOSZ-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.66, ALogP 4.05, HBA 7, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): NC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
InChIKey: QMGMALTZHHCWGS-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by by stopped flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 315.35, ALogP 1.58, HBA 3, HBD 3, PSA 119.04, QED 0.68
Compound (SMILES): Cc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2-c2ncccc2Cl)cc1F
InChIKey: CTNODSDKBPJKAA-CVEARBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 417.89, ALogP 4.72, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(CC)CC)CC3)s2)cc1
InChIKey: FKFXZYVMDNOTOS-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.69, ALogP 4.58, HBA 7, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OCC(C)(C)C)CC3)s2)cc1
InChIKey: UFVAMNFOSNVREZ-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.69, ALogP 4.44, HBA 7, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1
InChIKey: WCUFVZOKFLTYIS-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.66, ALogP 4.19, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC4CCCC4)CC3)s2)cc1
InChIKey: HRESAHCPDRLLRL-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 536.67, ALogP 4.34, HBA 7, HBD 2, PSA 122.24, QED 0.49
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: LTGPAFCQBMWTBC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKCbeta by IMAP assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 466.59, ALogP 4.78, HBA 6, HBD 2, PSA 80.21, QED 0.41
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(OC)c(-c3nc(C(=O)NCCCN4CCOCC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: ATHBTCOFQCXOFU-DDKZQSMASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 1509.72
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC4CCOCC4)CC3)s2)cc1
InChIKey: RTBMQALBDMCUCU-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 552.67, ALogP 3.57, HBA 8, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)(C)C)CC3)s2)cc1
InChIKey: SLNHKZUUBJBCKF-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 509.65, ALogP 3.38, HBA 6, HBD 3, PSA 125.04, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)C)CC3)s2)cc1
InChIKey: IMLFQSRCUZAGNQ-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 495.62, ALogP 2.99, HBA 6, HBD 3, PSA 125.04, QED 0.52
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)C)CC3)s2)cc1
InChIKey: JWKIHGMBZXIUII-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 509.65, ALogP 3.38, HBA 6, HBD 3, PSA 125.04, QED 0.48
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)c4ccc(F)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: ZHXMXRVBOZWQPF-GDLZYMKVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 561.63, ALogP 5.69, HBA 5, HBD 2, PSA 109.77, QED 0.23
Compound (SMILES): OC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1)c1ccccc1
InChIKey: CLYMVAVVSSYJKT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 369.51, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1C2CCC1CC(O)(c1ccccc1)C2
InChIKey: LOSJNRBXNQTUNT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.56, ALogP 5.91, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): OC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: FRMIDCOICRIAHB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 438.4, ALogP 6.6, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): O=C1Nc2cc(/C=C/c3ccccc3)ccc2C1=O
InChIKey: ZQOJVXBKHOCLGH-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 249.27, ALogP 2.99, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl
InChIKey: AGSJCDZPIJHFJN-UHFFFAOYSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Inhibition of human DNA polymerase gamma
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.35, ALogP 6.16, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)C4CCCCC4)cc3)cc2)cc1)C(=O)O
InChIKey: CYVZQRKPMGDNKM-GDLZYMKVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 549.69, ALogP 6.08, HBA 5, HBD 2, PSA 109.77, QED 0.28
Compound (SMILES): CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1
InChIKey: JGTIIKHYSZFICL-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509.62, ALogP 5.16, HBA 5, HBD 2, PSA 109.77, QED 0.35
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4c(c3)CCCC4=O)cc2)cc1)C(=O)O
InChIKey: OJALZWLVBUFAQK-HHHXNRCGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 507.61, ALogP 4.84, HBA 5, HBD 2, PSA 109.77, QED 0.43
Compound (SMILES): OC1(c2cncs2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: KQUFTAYTBYGDSF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1487 nM (pChEMBL 5.829999923706055)
Descriptors: MW 445.42, ALogP 6.05, HBA 4, HBD 1, PSA 36.36, QED 0.53
Compound (SMILES): OC1(c2cccnn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IRRWZIHKAODIIS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 440.37, ALogP 5.39, HBA 4, HBD 1, PSA 49.25, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3cccc(Cl)c3)nc12
InChIKey: UORHIBXCPUHXFY-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 302.76, ALogP 3.01, HBA 3, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OC(F)(F)F)nc12
InChIKey: RCKCFOKBILAFJF-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.32, ALogP 3.26, HBA 4, HBD 2, PSA 83.66, QED 0.75
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCc3ccccc3)nc12
InChIKey: ZQBYOGSAPCTBKD-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 374.44, ALogP 3.94, HBA 4, HBD 2, PSA 83.66, QED 0.54
Compound (SMILES): COc1ccccc1-c1noc(C(C)C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: XUGMYUHKCMKFGS-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.98, ALogP 7.57, HBA 5, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): CC(C)c1onc(-c2ccc(S(C)(=O)=O)cc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: AAXFUEIVDMVUPT-BQYQJAHWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.49, ALogP 7.62, HBA 6, HBD 1, PSA 106.7, QED 0.2
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(c2cccc(F)c2)C3)c(Cl)c1
InChIKey: VJRCPSOJOMCOFO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.42, ALogP 7.04, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(c2ccncn2)C3)c(Cl)c1
InChIKey: JKCGUKCHGQOSKC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.4, ALogP 5.7, HBA 4, HBD 1, PSA 49.25, QED 0.55
Compound (SMILES): COc1ccc(CC2(O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccc(C)cc2Cl)nc1
InChIKey: FCAIKVZTCKWJCO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.47, ALogP 6.4, HBA 4, HBD 1, PSA 45.59, QED 0.43
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2CCCC2)C3)c(Cl)c1
InChIKey: YGFSELHJBBVVGT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgammaS binding
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.45, ALogP 6.94, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: DQQIKKSUASWOMX-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.48, ALogP 2.07, HBA 6, HBD 2, PSA 96.13, QED 0.63
Compound (SMILES): CC(C)c1nn(C)c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: MMFHEXODWCOMFW-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.51, ALogP 2.08, HBA 7, HBD 1, PSA 85.27, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3OCCN3CCOCC3)nc12
InChIKey: DHNHXAUERSTPRA-JKSUJKDBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1c
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 403.53, ALogP 2.22, HBA 6, HBD 2, PSA 96.13, QED 0.74
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CN3CCCC3)nc12
InChIKey: SEYCIBHCEGUQNB-LSDHHAIUSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.53, ALogP 2.08, HBA 5, HBD 3, PSA 106.77, QED 0.69