lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCOC(c2cccc(OC)c2)C1
InChIKey: BLVMMLMFXYKMPX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 235.33, ALogP 2.48, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2cccc3cnccc23)cc1
InChIKey: NABKTWDKRIJFCK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 319.41, ALogP 5.22, HBA 2, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccs3)ccc12)C1CC1
InChIKey: GWTAEVKZCDFFEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 283.36, ALogP 3.64, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CC(C)C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: MKSXYEGXLQLQEF-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.57, ALogP 4.65, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
InChIKey: HXWLAJVUJSVENX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 431.29, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)N
InChIKey: RONFGUROBZGJKP-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 355.58, ALogP 2.22, HBA 3, HBD 7, PSA 135.83, QED 0.11
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc3cnccc23)cc1
InChIKey: YOZVSKHPPFPGGU-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.43, ALogP 5.18, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCCCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: DZLXEBWNAFQZQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 268.36, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: HJTVQHVGMGKONQ-LUZURFALSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition constant using kynuramine as substrate
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 338.36, ALogP 3.36, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): Cc1cc(C)cc(C(C)(C)CN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: NNDZBMZJIBCTOP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards complement factor Xa.
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 495.47
Compound (SMILES): C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C(C)C1
InChIKey: DZIVFTSZIVQCKX-QBGQUKIHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against kappa opioid receptor using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes blocked with 6 nM nor-BNI
Measurement: Kd = 3722 nM (pChEMBL 5.429999828338623)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CCCN1CCOC(c2cccc(Cl)c2)C1
InChIKey: BHSWGNCHNWRXBG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 239.75, ALogP 3.12, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
InChIKey: FFRFJIZJLZXEJX-YPCIICBESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV-1 integrase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.36, ALogP 3.07, HBA 6, HBD 3, PSA 104.06, QED 0.4
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIKey: DWRXFEITVBNRMK-JAGXHNFQSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibitory concentration against Drosophila melanogaster deoxyribonucleoside kinase (Dm-dNK)
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 258.23, ALogP -2.54, HBA 7, HBD 4, PSA 124.78, QED 0.46
Compound (SMILES): C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@H](C)C1
InChIKey: DZIVFTSZIVQCKX-BWKNWUBXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand
Measurement: Ki = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CCCCCc1ccc(C(=O)Nc2cccc3cnccc23)cc1
InChIKey: NZFPSBFSXYEZJQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 318.42, ALogP 5.22, HBA 2, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CC(C(=O)OC1CCCCC1)c1ccncc1
InChIKey: ZUSBLVRUYCSEGN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 233.31, ALogP 3.06, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CC(C)CC(C)OC(=O)Cc1ccncc1
InChIKey: LCGYDQQWQVOYFJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 221.3, ALogP 2.6, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)C2)cc1)C1CC1
InChIKey: NMOWFTXQHLZDDV-FQEVSTJZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.54, ALogP 3.24, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)cc1)C1CC1
InChIKey: WLLPQVLLLQINAX-FQEVSTJZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.54, ALogP 3.24, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3F)C2)cc1)C1CC1
InChIKey: YFHPQEMWPYAXGG-IBGZPJMESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 446.54, ALogP 3.24, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): N=C(N)NCCCCNC(=N)N
InChIKey: HGMDNMBBCKDWTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 172.24, ALogP -1.27, HBA 2, HBD 6, PSA 123.8, QED 0.18
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: KWOIZZQFHBFDSK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 331.3, ALogP 4.9, HBA 2, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)C2)cc1)C1CC1
InChIKey: BTCOIJOGNYPDOY-FQEVSTJZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463, ALogP 3.75, HBA 5, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3cccc(Cl)c3)C2)cc1)C1CC1
InChIKey: DKTSZKSSVLOHMC-FQEVSTJZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463, ALogP 3.75, HBA 5, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): CC(C)CCOC(=O)Cc1ccncc1
InChIKey: RDCMWUBIRHHJSF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.27, ALogP 2.21, HBA 3, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): CC(C)(C)C1CCC(OC(=O)Cc2ccncc2)CC1
InChIKey: IKQALCFUJBVZDS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 275.39, ALogP 3.77, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-BOPFTXTBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-Pyrilamine from human histamine H1 expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCN(C)CC/C=C(/C)CCC1OC1(C)C
InChIKey: QVSSLEUYYYXQOL-VWRUEXRFSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was evaluated for the inhibition of microsomal 2,3-oxidosqualene cyclase in Saccharomyces cerevisiae microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.73, ALogP 8.41, HBA 2, HBD 0, PSA 15.77, QED 0.14
Compound (SMILES): CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: JHWNRWTWKSNTOD-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.63, ALogP 3.06, HBA 7, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): C=CCN1CC[C@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-OFVILXPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3)C2)cc1)C1CC1
InChIKey: INULYJUFVOFQOR-FQEVSTJZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.55, ALogP 3.1, HBA 5, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: AZOSVFXKJSCQGZ-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 483.61, ALogP 5.24, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)[C@@H](C)OCc2ccccc2)c1
InChIKey: BAWQUHWZYDWDIH-QDPGVEIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.64, ALogP 5.21, HBA 4, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: LQWWEIQNCBMVAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 331.3, ALogP 4.9, HBA 2, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CCN1CCOCCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: FNTXTLNLTQPVBJ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): Nc1ccc2c3c(cccc13)-c1ccccc1-2
InChIKey: VHGJAFIHUSTRGB-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 217.27, ALogP 4.07, HBA 1, HBD 1, PSA 26.02, QED 0.44
Compound (SMILES): CC(C)(C(=O)OC1CCCCC1)c1ccncc1
InChIKey: KEEFXNAGBDWRRT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.34, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: YZVTUICBOAZLFP-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKA receptor in guinea pig pancreatic tissue
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 497.64, ALogP 5.63, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)Nc1cccc2cnccc12
InChIKey: XEKDGMQDHSZCEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 311.77, ALogP 4.21, HBA 2, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: KPELIYBHXGTRBI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 345.32, ALogP 4.58, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCN(C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: QVSSLEUYYYXQOL-HCHGGRKRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was evaluated for the inhibition of microsomal 2,3-oxidosqualene-lanosterol cyclase in pig liver microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.73, ALogP 8.41, HBA 2, HBD 0, PSA 15.77, QED 0.14
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12
InChIKey: QTWMJDPXJLVBRO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane, as inhibition of agonist-induced intracellular [Ca2+] levels.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 332.19, ALogP 5.19, HBA 2, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@@]3(O)C1C5
InChIKey: XNYCDEFYMIFVLX-IVYGMVBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from mouse brain membranes.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.51, ALogP 2.53, HBA 5, HBD 2, PSA 70, QED 0.69
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: MMMVHDBARFPCLX-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 382.43, ALogP 3.91, HBA 5, HBD 4, PSA 116.78, QED 0.31
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccco4)nc23)CC1
InChIKey: YLMDJSLIPJEWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 324.38, ALogP 3.22, HBA 4, HBD 2, PSA 74.16, QED 0.78
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(OS(C)(=O)=O)nc23)CC1
InChIKey: XCVHMFKWHHDTMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.39, ALogP 1.71, HBA 5, HBD 1, PSA 75.29, QED 0.87
Compound (SMILES): C#CCN(Cc1ccc2nc(-c3ccccc3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OMRCSYFIWIVQEN-VWLOTQADSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 538.56, ALogP 3.28, HBA 6, HBD 4, PSA 152.69, QED 0.21
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@H]3C1C5
InChIKey: IIUUDIMDIVXVIV-ZHJCRICOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from mouse brain membranes.
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.51, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): C#CCN(Cc1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: JAIAMKVLKOZGKS-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 530.46, ALogP 2.63, HBA 6, HBD 4, PSA 152.69, QED 0.29
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@@]2(CCc4ccccc4C2)C[C@H]3C1C5
InChIKey: IIUUDIMDIVXVIV-DNBAHFTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from mouse brain membranes.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 401.51, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@@]2(CCc4ccccc4C2)C[C@@]3(O)C1C5
InChIKey: XNYCDEFYMIFVLX-VZHOJECDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from mouse brain membranes.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.51, ALogP 2.53, HBA 5, HBD 2, PSA 70, QED 0.69
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(N)nc23)CC1
InChIKey: LAOHESRIMKGEEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 230.31, ALogP 1.95, HBA 3, HBD 2, PSA 57.94, QED 0.79
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)cc(Nc3ncccn3)c2c1
InChIKey: CSWQJKHBMACTGB-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.47, ALogP 3.37, HBA 6, HBD 5, PSA 142.8, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: VCYDEUCPMLCHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor (unknown origin)
Measurement: Ki > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 272.35, ALogP 2.33, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CC(=O)Nc1cc2c(C3CCN(C)CC3)c[nH]c2cn1
InChIKey: MTYDZYJFTBKHCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 272.35, ALogP 2.33, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3cccc(OC4CCCC4)c3)cc3ccc(C(=N)N)cc23)co1
InChIKey: ONSBFNASIDWXPA-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 531.63, ALogP 5.75, HBA 6, HBD 3, PSA 135.48, QED 0.2
Compound (SMILES): N=C(N)c1ccc2cccc(Nc3ncccn3)c2c1
InChIKey: GRQLDCHTDNYVQI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 263.3, ALogP 2.66, HBA 4, HBD 3, PSA 87.68, QED 0.5
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: QTFMMQSMBKZHLY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 472.34, ALogP 3.76, HBA 6, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](N)CO)C2)cc1
InChIKey: IBVAFMSEJOGFLC-RDJZCZTQSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 349.43, ALogP 0.17, HBA 6, HBD 3, PSA 104.89, QED 0.43
Compound (SMILES): O=C(c1cn(Cc2cncn2Cc2ccccc2)cc1-c1cccc2ccccc12)N1CCOCC1
InChIKey: KICVKKMBSGOHAY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against K-Ras
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 476.58, ALogP 5.07, HBA 5, HBD 0, PSA 52.29, QED 0.34
Compound (SMILES): O=C(c1cn(Cc2c[nH]cn2)cc1-c1cccc2ccccc12)N1CCOCC1
InChIKey: SQEDCVWGIGZFBX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against K-Ras
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 386.46, ALogP 3.55, HBA 4, HBD 1, PSA 63.15, QED 0.58
Compound (SMILES): C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: QZKRJYITWJUYDS-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.45, ALogP 1.75, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](N)C2)cc1
InChIKey: PHNZBVSSQHIXIP-AWEZNQCLSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.35, ALogP 1.69, HBA 4, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChIKey: DXVFIKXMKWRGPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 271.36, ALogP 2.94, HBA 2, HBD 2, PSA 48.13, QED 0.88
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: RUJUSCZEDDAGAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CN1CCC(c2c[nH]c3cnc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: XDVPDQGJTQDXRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): Cn1cncc1Cn1cc(C(=O)N2CCOCC2)c(-c2cccc3ccccc23)c1
InChIKey: SFPGSGWLJOJIDY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against K-Ras
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.48, ALogP 3.56, HBA 5, HBD 0, PSA 52.29, QED 0.53
Compound (SMILES): CCCCOC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: GLHCMRRMBLASQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 518.61, ALogP 3.69, HBA 7, HBD 2, PSA 96.13, QED 0.36
Compound (SMILES): N#Cc1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
InChIKey: FMCRANLYZLAXGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in CHO cell membranes using 2 (86.1 Ci/mmol,1.7nanoM)as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 443.51, ALogP 2.61, HBA 6, HBD 2, PSA 93.62, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: PECNGMJVFOGIBW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.72, ALogP 3.33, HBA 7, HBD 3, PSA 125.04, QED 0.2
Compound (SMILES): O=C(Cc1ccncc1)OC1CCCCC1
InChIKey: NSUUATIRTFQGHC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.28, ALogP 2.5, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: KVCLASFFEYSLKL-DJJJIMSYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 556.43, ALogP 3.08, HBA 7, HBD 4, PSA 163.88, QED 0.27
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC(O)C2
InChIKey: PYCYYSWVRAEADT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Acetylcholinesterase in rat red blood cell
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 214.27, ALogP 1.67, HBA 3, HBD 2, PSA 59.14, QED 0.7
Compound (SMILES): Nc1c2c(nc3ccccc13)CC(O)CC2
InChIKey: WGAVIJGEWZDOOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Acetylcholinesterase in rat red blood cell
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 214.27, ALogP 1.67, HBA 3, HBD 2, PSA 59.14, QED 0.7
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(C)no2)N3C)cc1
InChIKey: JWOFBAPJYPWTNI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required to inhibit serotonin transporter 5-HTT was determined by using [3H]paroxetine radioligand
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIKey: RJOKVGOOKXNBKF-AWZXEQOFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.02, ALogP 5.24, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC(C)(C)C)C1
InChIKey: WGLKFRLEPOJYBS-CABCVRRESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 309.84, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C3C(c4ccc(C)cc4)CC4CCC3N4C)on2)cc1
InChIKey: WDCUMSARTHPFTE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required to inhibit serotonin transporter 5-HTT was determined by using [3H]paroxetine radioligand
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 388.51, ALogP 5.39, HBA 4, HBD 0, PSA 38.5, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C3C(c4ccc(Cl)cc4)CC4CCC3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required to inhibit serotonin transporter 5-HTT was determined by using [3H]paroxetine radioligand
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(C3C(c4ccc(C)cc4)CC4CCC3N4C)on2)cc1
InChIKey: IQNHMRJZPKQKFD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required to inhibit serotonin transporter 5-HTT was determined by using [3H]paroxetine radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.51, ALogP 5.69, HBA 3, HBD 0, PSA 29.27, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C3C(c4ccc(Cl)cc4)CC4CCC3N4C)on2)cc1
InChIKey: AUXUFNHAVGIVDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required to inhibit serotonin transporter 5-HTT was determined by using [3H]paroxetine radioligand
Measurement: IC50 = 5741 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: GJIUZUFTZYRFFF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 456.55, ALogP 4.93, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCCO)C1
InChIKey: QXYGLYJWXYAGSO-DZGCQCFKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 267.8, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Nc1c2c(nc3ccccc13)C(O)CCC2
InChIKey: BISIFJGUTDFVFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Acetylcholinesterase in rat red blood cell
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): CCC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: MWGRXFWGMDSMNI-DZGCQCFKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 251.8, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCC(=O)Nc2ccccc2)C1
InChIKey: HSRZEKYTEIXXKE-FXAWDEMLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 356.9, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(O)c3ccc(C)nc3n2)cc1
InChIKey: JYIITCYTXQXDCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.33, ALogP 3.27, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(N)cc3)nc2n1
InChIKey: CZXAHGMAYCNGTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): CSc1cc(-c2ccccc2)nc2nc(C)ccc12
InChIKey: LCHWKAQCEAVIRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 266.37, ALogP 4.33, HBA 3, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccc(F)cc4)no2)N3C)cc1
InChIKey: HDJDHOXJDMHXTD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required to inhibit serotonin transporter 5-HTT was determined by using [3H]paroxetine radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.48, ALogP 5.52, HBA 3, HBD 0, PSA 29.27, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
InChIKey: XDGQPAZVGQHKAI-FDXDWZSASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1033.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)OCCc1ccccc1
InChIKey: JFJZBYATNAUMLS-FDXDWZSASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1034.2
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BRVWVZJLUPHDEY-PPYNJGRRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was tested for binding affinity against Opioid receptor delta 1 by using [3H]- DPDPE as a radioligand
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1600.94
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RWAXWGARRCXUQH-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was tested for binding affinity against Opioid receptor delta 1 by using [3H]- DPDPE as a radioligand
Measurement: Ki = 3478 nM (pChEMBL 5.460000038146973)
Descriptors: MW 722.85, ALogP 1.96, HBA 7, HBD 9, PSA 237.32, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-WCJDZCQJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was tested for binding affinity against Opioid receptor delta 1 by using [3H]- DPDPE as a radioligand
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1319.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccccc1-3
InChIKey: KGVGNTCIQIYLQU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 353.47, ALogP 6.44, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Br)n1)Oc1ccccc1-3
InChIKey: XCSXILAHHMAZHI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 433.35, ALogP 6.6, HBA 3, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)cc1)Oc1ccccc1-3
InChIKey: NTXRXSSTKKNELF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.49, ALogP 6.75, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at wild type human DAT expressed in African green monkey COS7 cells after 5 mins by beta scintillation counting method
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): CN1C2CCC1C(c1cc(-c3ccc(F)cc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: FVADGMQMXZXNNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required to inhibit serotonin transporter 5-HTT was determined by using [3H]paroxetine radioligand
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 396.89, ALogP 5.87, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): COC(=O)CC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: SIYIRYGVXKJWOM-DZGCQCFKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 295.81, ALogP 3.33, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCOC(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: CCNMVRNLMHBYSJ-DZGCQCFKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 295.81, ALogP 3.33, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JJWDEUSFCAPLOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 430.94, ALogP 3.2, HBA 3, HBD 2, PSA 93.14, QED 0.61
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: CTCHAYJBEBAVDT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 421.46, ALogP 7.46, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CN1C2CCC1C(c1cc(-c3ccc(Cl)cc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: WHFIJZLIDVACTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required to inhibit serotonin transporter 5-HTT was determined by using [3H]paroxetine radioligand
Measurement: IC50 > 76000 nM (pChEMBL 4.11899995803833)
Descriptors: MW 413.35, ALogP 6.38, HBA 3, HBD 0, PSA 29.27, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)OCCc1ccccc1
InChIKey: CVCDJFWPDDHHOS-IURJAOHMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1052.24
Compound (SMILES): CCCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: QRMYKAASZNXXRJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase activity from octopus brain
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.38, ALogP 2.75, HBA 3, HBD 0, PSA 26.3, QED 0.38
Compound (SMILES): CC(C)c1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: VORLYPMDEILSSB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory concentration required to inhibit serotonin transporter 5-HTT was determined by using [3H]paroxetine radioligand
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 344.89, ALogP 5.19, HBA 3, HBD 0, PSA 29.27, QED 0.77
Compound (SMILES): CC(=O)c1ccc(C2Oc3ccccc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: OMHHADZDFHTLHU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 395.5, ALogP 6.65, HBA 3, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): CCNC(=O)OC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: PYDNWNYZFWADJB-UKRRQHHQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 310.83, ALogP 3.12, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): C=CCOC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: PIJTWDHUCUFKOF-GDBMZVCRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 279.81, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccccc2)C1
InChIKey: NAONLHOWHFCPOB-IEBWSBKVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 343.85, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: ZYQHJUNKLPQIOL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity against Acetylcholinesterase of human RBC
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.44, ALogP 3.53, HBA 3, HBD 0, PSA 26.3, QED 0.36