lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccco1)C(O)c1ccco1
InChIKey: MIJRFWVFNKQQDK-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 192.17, ALogP 1.79, HBA 4, HBD 1, PSA 63.58, QED 0.75
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: UCDZIPQDLFQWSK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration (1.5 mM) against human CYP450 2C9 dissolved in acetonitrile/methanol
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 450.47, ALogP 3.99, HBA 6, HBD 1, PSA 95.86, QED 0.57
Compound (SMILES): c1ccc2c(CC[C@H]3CCC[C@@H](CCc4cccc5ccccc45)N3)cccc2c1
InChIKey: GIBBNBIFDMULGI-MKPDMIMOSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.57, ALogP 7.07, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3Br)cc2C(=O)N(C)c2cccnc21
InChIKey: MDBXLJUIYJLGLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 497.35, ALogP 4.31, HBA 6, HBD 1, PSA 95.86, QED 0.54
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: BOTQXVZWXJGWAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 10000-50000 nM
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.22, ALogP 4.4, HBA 5, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): O=C(O)C1(C(F)(F)F)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: TZIWMCOVGUSGHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 498.8, ALogP 5.61, HBA 4, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): Nc1nc(N)c2c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: RPOKXCAAPGZJKX-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei dihydrofolate reductase at 37 degree C pH 7.4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.47, ALogP 2, HBA 8, HBD 5, PSA 194.66, QED 0.27
Compound (SMILES): Cc1cccc(COc2ccc(S(=O)(=O)N3C[C@H](O)CC(C)(C)[C@@H]3C(=O)NO)cc2)c1
InChIKey: LQRPHHDGTPYXHT-XLIONFOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.54, ALogP 2.23, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCN1C(=O)C(Nc2ccc(Cl)cc2)=C(c2ccccc2)C1=O
InChIKey: SFMSQWAOWRDRJX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.78, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: UHVVWTZWBOSSCE-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.83, ALogP 5.11, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): O=C(c1ccccc1)C(O)c1ccccc1
InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 212.25, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1N1CCN(C)CC1
InChIKey: HRFSIOJQIYPVAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 475.36, ALogP 4.7, HBA 6, HBD 2, PSA 73.39, QED 0.41
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-GLDDHKADSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-AEKMKHNFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C1C(Nc2ccccc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: GLDDBILAEOMQJI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.41, ALogP 4.08, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1
InChIKey: UWMXSEPOOAWMGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.24, ALogP 3.56, HBA 5, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): O=C(CCl)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: VBXDUSMRNQVJRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 25-50 nM
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.64, ALogP 5, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): c1ccc2cc(CC[C@H]3CCC[C@@H](CCc4ccc5ccccc5c4)N3)ccc2c1
InChIKey: WRVWWMVDMLSBEJ-ISILISOKSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.57, ALogP 7.07, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2ccccn2)CC1
InChIKey: QWHRQGMDSFDKJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 1.33, HBA 6, HBD 0, PSA 65.98, QED 0.42
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cc(F)ccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VAAWZLDCNFSXON-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: ZWMSFNHMNBRVKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat brain cortex
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.92, ALogP 2.59, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BTQHAWWINOTNQQ-QPWUGHHJSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.48, ALogP 2.7, HBA 5, HBD 1, PSA 95.69, QED 0.87
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: KZFWFFCAGSLUEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 418.45, ALogP 3.54, HBA 6, HBD 1, PSA 95.86, QED 0.65
Compound (SMILES): CN1[C@@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-JNQSZTNGSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1c2ncc(CCOc3ccc(CCC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: KTROZCSOTWUOOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 460.53, ALogP 4.17, HBA 6, HBD 1, PSA 95.86, QED 0.54
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1
InChIKey: AJURAEJVSNFUBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 401.89, ALogP 2.2, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: IXTYKLRDJPLWOX-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against DPP-II [Quiescent cell proline dipeptidase] or DPP-VII
Measurement: IC50 = 31259 nM (pChEMBL 4.5)
Descriptors: MW 386.45, ALogP 0.82, HBA 6, HBD 1, PSA 108.89, QED 0.8
Compound (SMILES): O=C(C(=O)c1cc(Br)cs1)c1cc(Br)cs1
InChIKey: OETIZXGALYTAHK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 380.08, ALogP 4.4, HBA 4, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: NYVCWCQOBZBISN-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-ZAEYVGPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from KOR in guinea pig brain membrane measured after 2 hrs
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 639.8, ALogP -0.76, HBA 8, HBD 9, PSA 267.06, QED 0.05
Compound (SMILES): CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC(CC)(C(=O)O)O2
InChIKey: JYEWQWZFTYOTGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.54, ALogP 6.27, HBA 5, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): CN1[C@@H](CCc2ccccc2)C=CC[C@H]1/C=C/c1ccccc1
InChIKey: UCDMZWGIPMAITB-XFYDLJOTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 303.45, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): O=C(N[C@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1)c1nc2ccccc2[nH]1
InChIKey: JHRSGCIIDRWHCD-UARRHKHWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibitory concentration against human P2X purinoceptor 3 (hP2X3) expressed in CHO-K1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.68, ALogP 2.95, HBA 7, HBD 5, PSA 140.23, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: XDYCDXFDVOBDOO-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 10-50 nM
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.3, ALogP 4.88, HBA 5, HBD 2, PSA 70.15, QED 0.43
Compound (SMILES): CCc1cc(C(=O)O)ccc1OCCc1cnc2c(c1)C(=O)N(C)c1cccnc1N2CC
InChIKey: YMKHMSHTUHYJPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 446.51, ALogP 4.11, HBA 6, HBD 1, PSA 95.86, QED 0.58
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WGTAXHBXOPSDFG-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.86, ALogP 5.5, HBA 5, HBD 1, PSA 74.22, QED 0.48
Compound (SMILES): C/C(=C\[C@@H](N)C(=O)O)CP(=O)(O)O
InChIKey: BDYHNCZIGYIOGJ-XWCPEMDWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 209.14, ALogP -0.48, HBA 3, HBD 4, PSA 120.85, QED 0.37
Compound (SMILES): c1ccc(CC[C@H]2CCC[C@@H](CCc3ccccc3)N2)cc1
InChIKey: FTHIJNIJEUKTEC-OYRHEFFESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 293.45, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)(C)C1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QKQFLHYSVRUCLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 486.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HHOJHFKKQUQMQF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23,390 binding to Dopamine D1 receptor from rat striatum
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.47, ALogP 2.96, HBA 5, HBD 0, PSA 53.09, QED 0.38
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-FGZHOGPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-VCYPYNMISA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: QLSVPQAGJDLITE-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthetase at 37 degree C pH 7.4
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): CCC1(C(=O)O)Cc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1
InChIKey: BLLKMHPEGRBPKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): O=C(C(=O)c1ccco1)c1ccco1
InChIKey: SXPUVBFQXJHYNS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 190.15, ALogP 1.94, HBA 4, HBD 0, PSA 60.42, QED 0.55
Compound (SMILES): CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1CCc1cccc2ccccc12
InChIKey: WTCQCWGLSGOPNV-HNRBIFIRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.6, ALogP 7.41, HBA 1, HBD 0, PSA 3.24, QED 0.32
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: HLZMYWLMBBLASX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.44, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3ccncc3)CC2)cc1
InChIKey: FCHSRCPWEMMVOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HCGUXPNJBCSZTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.24, ALogP 3.72, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WHEUWNKSCXYKBU-QPWUGHHJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 300.4, ALogP 3.83, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)C1(Cc2ccccc2)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: YPBFUAJSFFYEOF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.9, ALogP 6.09, HBA 5, HBD 1, PSA 74.22, QED 0.32
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2ncccn2)CC1
InChIKey: YNKFXGPBJSWKHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 0.73, HBA 7, HBD 0, PSA 78.87, QED 0.41
Compound (SMILES): CN1[C@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-GKQVGWSZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 9880 nM (pChEMBL 5)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1c2ncc(CCOc3ccc(CC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: YSFAVCPHKVFXBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.51, ALogP 3.78, HBA 6, HBD 1, PSA 95.86, QED 0.59
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1
InChIKey: FCBSMBVOWOVEBM-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 440.41, ALogP 4.64, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: HLMWNBIZKQIDFC-BDYUSTAISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 550.77, ALogP 4.77, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: XQUSEXYSIGIEBX-VQIMIIECSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 438.48, ALogP 1.73, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: AMSSIFVGNFEEFU-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.41, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CN1[C@H](/C=C/c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-IMWRMMLDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1[C@@H](CCc2ccc3ccccc3c2)CCC[C@H]1CCc1ccc2ccccc2c1
InChIKey: XGQNKIJPKQPFJG-RNPORBBMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 407.6, ALogP 7.41, HBA 1, HBD 0, PSA 3.24, QED 0.32
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LLFJCZNNBGYDOU-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.56, ALogP 1.83, HBA 5, HBD 1, PSA 100.78, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCON2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIKey: ZHQOLPARHMJYHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.48, ALogP 1.56, HBA 6, HBD 0, PSA 62.32, QED 0.54
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: BHRJTBRTTVQRNI-XLIONFOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 448.54, ALogP 2.23, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-RASLGIBBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1[C@H](CCc2ccccc2)CC=C[C@@H]1CCc1ccccc1
InChIKey: GJJYZRACNSYYMB-YADHBBJMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 305.47, ALogP 4.88, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: RFTFWKNANMTQDF-AHKZPQOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 507.66, ALogP 2.97, HBA 5, HBD 2, PSA 89.95, QED 0.44
Compound (SMILES): CN(C(=O)Cc1ccc(CN)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: IUANQSFTMZCPED-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 351.49, ALogP 2.98, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CC(=O)NCc1ccccc1CC(=O)N(C)[C@H](CN1CCCC1)c1ccccc1
InChIKey: KFPQECFVMBROQX-HSZRJFAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 393.53, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: VLQTUNDJHLEFEQ-KGENOOAVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000182b NR1H4
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 496.65, ALogP 6.72, HBA 4, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): CC(C)Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C)n1
InChIKey: JOFZMNARNCNDSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.49, ALogP 1.77, HBA 8, HBD 4, PSA 134.92, QED 0.54
Compound (SMILES): CCN(CC)c1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N(CC)CC)n1
InChIKey: CTJYYLTWEXEOHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 421.57, ALogP 1.87, HBA 8, HBD 2, PSA 117.34, QED 0.56
Compound (SMILES): N#Cc1cccc([C@@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)C[C@@H]2C3)c1
InChIKey: KJGRXEJUJKUECU-POHGFMBCSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(CC(=O)N(C)[C@H](CN3CC[C@H](O)C3)c3ccccc3)cc2)cc1
InChIKey: DBMWKWBOQVTUTN-XTEPFMGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 521.68, ALogP 3.28, HBA 5, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): CC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O
InChIKey: XTJZQNUILYKCRX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 234.21, ALogP 0.02, HBA 4, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: INGVNDTUNOZHOP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 501.59, ALogP 2.71, HBA 7, HBD 2, PSA 103.87, QED 0.5
Compound (SMILES): CCNc1nc(NCC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QZUJNXVZDRTBOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 351.44, ALogP 0.99, HBA 8, HBD 4, PSA 134.92, QED 0.55
Compound (SMILES): CC1(c2ccc(OCc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: LAHYEFDNWASMJY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.34, ALogP 1.89, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): Fc1ccc2c(c1)CC1CNCC2C1
InChIKey: PSHDKMKDEJGTHJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of [3H]alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha7 of IMR32 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 191.25, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): NNc1nc(NN)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IMPLKSSTBODWDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 311.33, ALogP -1.17, HBA 10, HBD 6, PSA 186.96, QED 0.29
Compound (SMILES): Cc1ncc(CO)c(CNc2nc(NCc3c(CO)cnc(C)c3O)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1O
InChIKey: RNRQGSLNNUJHGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 583.63, ALogP 1.29, HBA 14, HBD 8, PSA 241.62, QED 0.12
Compound (SMILES): c1cc2c(c3c1CC1CNCC3C1)OCO2
InChIKey: JCOOLTXCASTQDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of [3H]alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha7 of IMR32 cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 217.27, ALogP 1.66, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CN(C)c1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N(C)C)n1
InChIKey: QKUCWGDEGJVSKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 365.46, ALogP 0.31, HBA 8, HBD 2, PSA 117.34, QED 0.72
Compound (SMILES): CCCNc1nc(NCCC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KIWMZKTUYOWECP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 365.46, ALogP 1.91, HBA 8, HBD 4, PSA 134.92, QED 0.53
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: KJGRXEJUJKUECU-UEELXVCBSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3cccc(S(N)(=O)=O)c3)cc2)OC1(C)C
InChIKey: FDHCJHYUDRIFHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 433.36
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(=O)(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)cc2)OC1(C)C
InChIKey: IPPCIRPZZWGBBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 588.54
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)OC1(C)C
InChIKey: XUEIARHVKGBUPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 596.55
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: LOMOBWUKCBVLNJ-XLIONFOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=C([O-])COc1cccc2c1CCC[C@H]2N1CCC[C@@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1.[Na+]
InChIKey: NRXVVCOCESTRSY-JUJAXGASSA-M
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human Prostanoid FP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.59, ALogP 6.69, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): CCCCNc1nc(NCCCC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HLYYXHPKHKVIKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.54, ALogP 2.56, HBA 8, HBD 4, PSA 134.92, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIKey: IQSLRSVJOPZLOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 463.52, ALogP 3.76, HBA 8, HBD 2, PSA 129.32, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCOCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: BKBMJVASMYYCKO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 460.49, ALogP 2.02, HBA 7, HBD 2, PSA 109.86, QED 0.56
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HEDBFMJRVBWWBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 400.85, ALogP 0.41, HBA 9, HBD 3, PSA 149.19, QED 0.54
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: RBWNFHXBUDPAIO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of PKG in Plasmodium falciparum 3D7 microgametes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.43, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CEGUOXMMRKISPK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 580.6, ALogP 3.41, HBA 9, HBD 2, PSA 147.01, QED 0.19
Compound (SMILES): CC(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C)n1
InChIKey: MLIZWPIOONTIPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.46, ALogP 1.9, HBA 8, HBD 4, PSA 134.92, QED 0.58
Compound (SMILES): CCCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2cccc(C)c21.O=C(O)C(F)(F)F
InChIKey: ALCPLAMFHLWRDF-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory concentration against alpha tryptase was determined
Measurement: IC50 = 3694 nM (pChEMBL 5.429999828338623)
Descriptors: MW 403.57, ALogP 5.23, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CN(C(=O)Cc1ccccc1CN)[C@H](CN1CCCC1)c1ccccc1
InChIKey: MEKGZWQTRCXAFN-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 351.49, ALogP 2.98, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CN(C(=O)Cc1cccc(CN)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OTGRLUYAGSMECD-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.49, ALogP 2.98, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CCN(CC)c1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(N(CC)CC)n1
InChIKey: VIFPOIFCWMFERD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 407.54, ALogP 1.82, HBA 8, HBD 2, PSA 117.34, QED 0.61
Compound (SMILES): CCCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: QYAKOPWJZZFMIO-LOSJGSFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 487.67, ALogP 2.71, HBA 5, HBD 2, PSA 89.95, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCCCNc1nsc2nccn12
InChIKey: OUUBDONEXJQYMD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibitory concentration against guinea pig liver transglutaminase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 424.51, ALogP 2.65, HBA 9, HBD 2, PSA 131.53, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(C3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QKXIBRKQCXPSEK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 389.41, ALogP 2.75, HBA 5, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): NNc1nc(NN)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: XDTYVWBOJQFSDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 339.39, ALogP -1.26, HBA 10, HBD 6, PSA 186.96, QED 0.26
Compound (SMILES): Fc1ccc2c(c1F)CC1CNCC2C1
InChIKey: HYDLTSOVXCUHPA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of [3H]alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha7 of IMR32 cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 209.24, ALogP 2.21, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCCCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CPNHPERKWKQFHI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 458.52, ALogP 3.17, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HNINPFHHNYDBSH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 473.53, ALogP 1.93, HBA 7, HBD 2, PSA 103.87, QED 0.55
Compound (SMILES): CN(C)c1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(N(C)C)n1
InChIKey: LBPUEESNXASXDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 351.44, ALogP 0.26, HBA 8, HBD 2, PSA 117.34, QED 0.76
Compound (SMILES): CCCN(C)c1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCC)n1
InChIKey: QBBBSTBVBVUPNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.54, ALogP 1.82, HBA 8, HBD 2, PSA 117.34, QED 0.61
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)N3C[C@H](O)CC(C)(C)[C@@H]3C(=O)NO)cc2)cc1
InChIKey: ZXORTEVXPYNWIB-XLIONFOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.54, ALogP 2.23, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCCCNc1nc(NCCCC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VHRZAWZQTHGYPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 393.52, ALogP 2.69, HBA 8, HBD 4, PSA 134.92, QED 0.43
Compound (SMILES): Nc1nc(N)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: WMIGYDSTZUPOGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 309.36, ALogP -0.66, HBA 8, HBD 4, PSA 162.9, QED 0.56
Compound (SMILES): CCCCCCN1CCN(C2(c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: CKPNTYRTTDOFLD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro binding affinity against matrix metalloprotease 2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 543.67, ALogP 3.88, HBA 7, HBD 2, PSA 103.87, QED 0.3
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3I)cc2)OC1(C)C
InChIKey: RHQSRIZCSYDQCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 559.26
Compound (SMILES): CC(C)c1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: DNUKGGCABDLAEO-GCJKJVERSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.6, ALogP 3.04, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIKey: DIEREUFRRRBJAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 449.49, ALogP 3.72, HBA 8, HBD 2, PSA 129.32, QED 0.42
Compound (SMILES): CCN(CC)CCNc1nc(NCCN(CC)CC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UPBCNBXHLZMOQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 479.66, ALogP 1.77, HBA 10, HBD 4, PSA 141.4, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCCN3CCNCC3)nc(NCCN3CCNCC3)n2)cc1
InChIKey: CNAWAQWUTKWRHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 505.65, ALogP -1.1, HBA 12, HBD 6, PSA 165.46, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(NCCN3CCNCC3)nc(NCCN3CCNCC3)n2)cc1
InChIKey: QPVFGULPYDYZTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 519.68, ALogP -1.23, HBA 12, HBD 6, PSA 165.46, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: YEHQXDOOSDRWKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 386.82, ALogP 0.32, HBA 8, HBD 4, PSA 160.19, QED 0.5