lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2oc3ccccc3c2oc2cc(O)cc(O)c12
InChIKey: NFFKOVROYSWWGK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): CCC(CC1CCOCC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: QPDCJMXOIJUAPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 541.67, ALogP 4.73, HBA 8, HBD 2, PSA 123.66, QED 0.38
Compound (SMILES): COCCOCCC(CCOCCOC)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: KHHLYBOHRSWBOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 619.74, ALogP 3.61, HBA 11, HBD 2, PSA 151.35, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: NSLLGKWFCGNVBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.82, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): O=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: RMPXVMMQXKFIHM-UTKZUKDTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radioligand from human Progesterone receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.4, ALogP 4.19, HBA 2, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C1CCCCCC1
InChIKey: ARXSWHRTJLWTMT-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.52, ALogP 6.15, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: VYLMFRUDZGQCNT-QFIPXVFZSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 419.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C(C)(C)C)on2)cc1
InChIKey: CVAYEIJCAKOCQY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.4, ALogP 2.79, HBA 5, HBD 2, PSA 101.3, QED 0.9
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: RWYREGSYPCNZTL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 386.49, ALogP 6.12, HBA 2, HBD 1, PSA 54.37, QED 0.55
Compound (SMILES): C=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: RPYMHWFQSVJQFW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.52, ALogP 6.95, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: XVBGKELHGBXFDC-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 592.7, ALogP 3.27, HBA 5, HBD 4, PSA 150.19, QED 0.22
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: CTTYWAAVPCSYCV-VNXDFUDDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 746.87, ALogP 6.36, HBA 7, HBD 4, PSA 147.99, QED 0.11
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: WDSPVCXWXOIFRA-HUVFLSCGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radioligand from human Progesterone receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.47, ALogP 4.37, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21Cc1ccccc1
InChIKey: CNOAOQSZNOTZLQ-OIBXWCBGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radioligand from human Progesterone receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.89, ALogP 4.55, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: FVGFTYFYGPWTIR-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.59, ALogP 0.59, HBA 7, HBD 4, PSA 157.8, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(c2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: JALWBCWMBMTPNJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 258.92 nM (pChEMBL 6.590000152587891)
Descriptors: MW 418.5, ALogP 2.99, HBA 7, HBD 0, PSA 67.67, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2n1
InChIKey: GZDRYQKQDXYCQK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 295.13, ALogP 2.49, HBA 5, HBD 3, PSA 106.5, QED 0.64
Compound (SMILES): CC(Sc1nc(SC(C)C(N)=O)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: CGFRTQAGVQLSNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2a receptor by inhibition of [3H]CGS-21680 binding to rat brain striatum membranes
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.51, ALogP 1.75, HBA 8, HBD 2, PSA 129.78, QED 0.35
Compound (SMILES): CCNC(=O)CSc1nc(N)c2cnn(-c3ccccc3)c2n1
InChIKey: RLSPMNNHXJAOEC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2a receptor by inhibition of [3H]CGS-21680 binding to rat brain striatum membranes
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 328.4, ALogP 1.63, HBA 7, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): CCNC(=O)CCSc1nc(N)c2cnn(-c3ccccc3)c2n1
InChIKey: LWBUXMMQIVPREG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2a receptor by inhibition of [3H]CGS-21680 binding to rat brain striatum membranes
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.43, ALogP 2.02, HBA 7, HBD 2, PSA 98.72, QED 0.53
Compound (SMILES): CCC(CC)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: RITIXPBLKVIIFG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 471.58, ALogP 4.33, HBA 7, HBD 2, PSA 114.43, QED 0.48
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1)c1cccs1
InChIKey: CEJURZXMIYUTSE-MXVIHJGJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 397.59, ALogP 4.25, HBA 4, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): COCCOCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: MEMPZWYMKIENFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.6, ALogP 3.02, HBA 9, HBD 2, PSA 132.89, QED 0.33
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C1CCCC1
InChIKey: HRQSRFLNKXUFRB-KESTWPANSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.47, ALogP 5.37, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): O=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1
InChIKey: RTYKMFMHRRYCIK-NRFANRHFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radioligand from human Progesterone receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 4.11, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): c1ccc(CCc2c[nH]cn2)nc1
InChIKey: KZRQLGIMXSUKBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): NC(=O)CCSc1nc(N)c2cnn(-c3ccccc3)c2n1
InChIKey: AFXKLUCTBPZBAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2a receptor by inhibition of [3H]CGS-21680 binding to rat brain striatum membranes
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 314.37, ALogP 1.37, HBA 7, HBD 2, PSA 112.71, QED 0.54
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccco1
InChIKey: URXAVGZMTQSESH-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 450.41, ALogP 5.09, HBA 4, HBD 1, PSA 48.72, QED 0.67
Compound (SMILES): O=c1c2oc3cc(O)ccc3c2oc2cc(O)cc(O)c12
InChIKey: RTSQVGYVPGSBHR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 284.22, ALogP 2.81, HBA 6, HBD 3, PSA 104.04, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4cccs4)CC3)CC2)cc1
InChIKey: KGBITRQPRBXBFJ-MXVIHJGJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace radioligand [3H]spiperone from human dopamine D3 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 427.61, ALogP 4.26, HBA 5, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=c1c2ccc(O)cc2oc2c1oc1ccc(O)cc12
InChIKey: YAVSUYZJNCRZIP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(CCc4ccccc4)oc3=O)C3CC3)c2)c1
InChIKey: OKNWBOKCZOFVKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 505.6, ALogP 4.21, HBA 7, HBD 2, PSA 114.43, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCC[C@H]2C(=O)NO)cc1
InChIKey: BDCJZZXWIQJYLP-FIWHBWSRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 418.52, ALogP 2.95, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): c1cncc(CCc2c[nH]cn2)c1
InChIKey: AUCZZMVMIXBWEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cc(Cc2cnc[nH]2)ccn1
InChIKey: DFVSGZHJSIEEQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor assessed as beta galactosidase activity
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): NCC(Cc1ccccc1)c1ccc(O)c(O)c1
InChIKey: XHFQGJPSFDFHAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 by displacing [3H]-spiperone radio-ligand in rat striatal membranes by using radioligand competition assay.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.31, ALogP 2.38, HBA 3, HBD 3, PSA 66.48, QED 0.72
Compound (SMILES): O=c1c2ccc(O)cc2oc2c1oc1cc(O)ccc12
InChIKey: HFAKBSNBSQYIGZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): O=c1c2cc(O)ccc2oc2c1oc1cc(O)ccc12
InChIKey: KNRPIJRYYAZCNW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): CCCCn1c(=O)[nH]c2c(cnn2-c2cccc(Cl)c2)c1=N
InChIKey: GKOXKVYQYNNJOU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibitory activity against Adenosine A2a receptor binding site
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 317.78, ALogP 2.45, HBA 5, HBD 2, PSA 79.46, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)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)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YJLKYUMEUZAMMP-LFPYAGEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for binding affinity against Opioid receptor mu 1 of rat forebrain using [3H]DAMGO as the radioligand using competition binding assays.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1603
Compound (SMILES): Cc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: ZJZMAUBKRKIVPH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of human MEK1 activation by bRaf in RAF-MEK-ERK coupling assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.37, ALogP 3.89, HBA 4, HBD 0, PSA 59.75, QED 0.67
Compound (SMILES): CCc1ccccc1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C
InChIKey: MKHPRZXKLFMFAP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 364.45, ALogP 3.76, HBA 5, HBD 3, PSA 105.82, QED 0.66
Compound (SMILES): CCN(CC)CCOc1ccc(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1C
InChIKey: PWESNWJNRDIXTH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 479.63, ALogP 4.53, HBA 7, HBD 3, PSA 118.29, QED 0.43
Compound (SMILES): c1cncc(Cc2c[nH]cn2)c1
InChIKey: IQMRECYOUIKYGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: NVXNLVNWFQMECM-FYFZKTLJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 654.66, ALogP 2.63, HBA 9, HBD 6, PSA 216.69, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GYFYCGMUNLSJCM-XPKRSZDKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue type plasminogen activator
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 702.71, ALogP 4.12, HBA 9, HBD 7, PSA 214.19, QED 0.05
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(C3CCNCC3)sc2s1
InChIKey: UBYQAAFWURXABG-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.62, ALogP 1.99, HBA 8, HBD 4, PSA 137.49, QED 0.38
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: SVHYTSHIZOYMFB-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): CCC(=O)NCCc1c(OCC[N+](C)(C)C)ccc2ccc(OC)cc12.[I-]
InChIKey: RCPHWESDEGYMSQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.49, ALogP 3, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: UZKBSZSTDQSMDR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.81, ALogP 3.33, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): c1ccc(Cc2c[nH]cn2)nc1
InChIKey: YSOIYRCVNZBHGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: VKBWHHDLZWUCHL-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 527.72, ALogP 3.12, HBA 8, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): c1cc(CCc2c[nH]cn2)ccn1
InChIKey: JWBSRLPKZFKHSE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cncc(CCCc2c[nH]cn2)c1
InChIKey: USFDQTKOPQREEH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 187.25, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1nc(CCCC2CCNCC2)c[nH]1
InChIKey: YPGRNKJNOSUCLY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 193.29, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@H](CO)CC(C)C)c-2c1C
InChIKey: GSMWUWXMHHXWOW-INIZCTEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against membranes from HEK293 cells stably expressing the human A2a receptor (hA2a)
Measurement: IC50 = 2684 nM (pChEMBL 5.570000171661377)
Descriptors: MW 338.46, ALogP 4.01, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)cc1
InChIKey: ZOQAYLAHTNMBEF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 350.43, ALogP 3.5, HBA 5, HBD 3, PSA 105.82, QED 0.66
Compound (SMILES): CCCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: ALACOZSEHQPASW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.49, ALogP 3.98, HBA 6, HBD 2, PSA 96.28, QED 0.59
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: QDIFCBMBPLLNGR-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): NCCc1ccc(Oc2ccccc2)cc1
InChIKey: JNHPLGDXCJAUBX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 213.28, ALogP 2.98, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)c2ccccc12
InChIKey: QWHSUXWDDKWTOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 414.51, ALogP 4.37, HBA 5, HBD 0, PSA 43.7, QED 0.44
Compound (SMILES): CC(=O)NCCNc1[nH]c(-c2ccccc2)nc2nc(C)c(C)c1-2
InChIKey: RHBHHAJRAODTML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against membranes from HEK293 cells stably expressing the human A2a receptor (hA2a)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 323.4, ALogP 2.74, HBA 4, HBD 3, PSA 82.7, QED 0.63
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCc3ccncc3)c2c1C
InChIKey: GSAIXPLBVQLLNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against membranes from HEK293 cells stably expressing the human A2a receptor (hA2a)
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.41, ALogP 4.25, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCCN3CCNC3=O)c2c1C
InChIKey: KQKYOWHVYGWBHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against membranes from HEK293 cells stably expressing the human A2a receptor (hA2a)
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.43, ALogP 2.68, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)csc2Br)cc1
InChIKey: OCVZODLPTGAJKD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 498.38, ALogP 3.43, HBA 7, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: QJYMHIUQOMYZKT-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]L-692884 binding to purified GPIIb/IIIa by silicate scintillation proximity assay(SPA)
Measurement: ED50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 522.67, ALogP 2.45, HBA 8, HBD 4, PSA 137.49, QED 0.32
Compound (SMILES): O=C(CS)N[C@@H]1Cc2ccccc2C2CCC[C@H](C(=O)O)N2C1=O
InChIKey: CZDSEQUNZGMJPF-WYAMFQBQSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.42, ALogP 1.16, HBA 4, HBD 3, PSA 86.71, QED 0.72
Compound (SMILES): COc1ccc(/C(C#N)=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: BZZNWCSTGMTJMR-OVCLIPMQSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibitory activity towards SrtA (sortase A)
Measurement: IC50 = 25463 nM (pChEMBL 4.590000152587891)
Descriptors: MW 295.34, ALogP 3.78, HBA 4, HBD 0, PSA 51.48, QED 0.62
Compound (SMILES): Cc1c(C)c(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c(C)c1C
InChIKey: STELUSFALOLRBI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.53, ALogP 4.74, HBA 5, HBD 3, PSA 105.82, QED 0.57
Compound (SMILES): O=C(NC1Cc2ccccc2C2CCC[C@H](C(=O)O)N2C1=O)C(S)Cc1ccccc1
InChIKey: RIWRWPXUDHZKIO-WTLQVUHWSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 438.55, ALogP 2.78, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): Cc1ccccc1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C
InChIKey: CMOQWRCLKYBEOS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 350.43, ALogP 3.5, HBA 5, HBD 3, PSA 105.82, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: JTNOVHSABZCNCD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 49.84 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.5, ALogP 1.53, HBA 8, HBD 1, PSA 79.7, QED 0.71
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: ZVWUWJMYOLNCLM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468, ALogP 3.73, HBA 7, HBD 1, PSA 62.63, QED 0.51
Compound (SMILES): OB(c1ccccc1)c1ccccc1
InChIKey: VIGVRXYWWFPORY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 182.03
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)cc2)cc1
InChIKey: CAWFCZIEFIQKRV-ONEGZZNKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O
InChIKey: MUULRSITXOVVFK-WGAQAMEHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 697.88, ALogP 4.18, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): c1cnc2ccc3ncccc3c2c1
InChIKey: DATYUTWESAKQQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Cc1ccccc1/N=C(\N)NC1CC2CCC1C2
InChIKey: GBOCJNIKJDWPIB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 243.35, ALogP 2.72, HBA 1, HBD 2, PSA 50.41, QED 0.62
Compound (SMILES): N=C(Nc1ccccc1I)NC1CC2CCC1C2
InChIKey: DQLPGROTTLXECV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.22, ALogP 3.42, HBA 1, HBD 3, PSA 47.91, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1cc(F)cc(F)c1
InChIKey: AZETYZWGGZUSLG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 372.38, ALogP 3.47, HBA 5, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): CCc1cccc(NC(=N)Nc2cccc(CC)c2)c1
InChIKey: HCXWPWPGUTZRDL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 267.38, ALogP 4.27, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1oc(C2CCCCC2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: OYRNUVYEOVJEPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.57, ALogP 6.12, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1
InChIKey: MOXCTWXWOVAJGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): COc1ccc2c(c1)CCC1=CC(=O)CC[C@]12Cc1ccccc1
InChIKey: CDXXFXPTTWOXBC-QFIPXVFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radioligand from human Progesterone receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): O=C1C=C2CCc3cc(O)ccc3[C@@]2(Cc2ccccc2)CC1
InChIKey: RTYKMFMHRRYCIK-OAQYLSRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radioligand from human Progesterone receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 4.11, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CC1(C)CCC(C)(C)c2cc([C@@H](O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: AYAJZQYENGWICE-QHCPKHFHSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay
Measurement: Kd = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 388.51, ALogP 5.97, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1
InChIKey: NFRWHMBVJBMWTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 443.5, ALogP 5.35, HBA 5, HBD 1, PSA 81.79, QED 0.36
Compound (SMILES): Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: QUFDAJDYOPXGGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1ccccc1I
InChIKey: XZGRNYZXYCNDHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 351.19, ALogP 3.66, HBA 1, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity of [3H]U-86170 towards Dopamine receptor D2 in cloned mammalian receptor expressed in cultured cells or from rat whole brain
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity of [3H]U-86170 towards Dopamine receptor D2 in cloned mammalian receptor expressed in cultured cells or from rat whole brain
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: BWQAEQBADOVIBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CCc1cc(CC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JLZJVFRHDHKOBW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cytosolic c-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.51, ALogP 4.32, HBA 5, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: WMTSGCIMPPZQLI-LZVMDTAVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from PI-resistant HIV-1 (strain V-60C)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 723.79, ALogP 3.95, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): N=C(Nc1ccccc1I)Nc1ccccc1I
InChIKey: SAPQZYMPGUOQOF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.06, ALogP 4.35, HBA 1, HBD 3, PSA 47.91, QED 0.35
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1ccc([N+](=O)[O-])cc1C
InChIKey: URIJSKQEDHOILM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 284.32, ALogP 3.27, HBA 3, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): O=C(O)[C@H]1CCCC2c3ccccc3C[C@@H](CS)C(=O)N21
InChIKey: VOBYAAOXHXIEJG-JDZGAICCSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 305.4, ALogP 2.3, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: AYAJZQYENGWICE-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay
Measurement: Kd = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.51, ALogP 5.97, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): CCNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: NHEIBOKBLUFHEF-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 648.8, ALogP 4.57, HBA 5, HBD 4, PSA 122.21, QED 0.18
Compound (SMILES): CNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: LTVYROXJAPCACF-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 620.75, ALogP 3.79, HBA 5, HBD 4, PSA 122.21, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CCC1=CC(=O)CC[C@@]12Cc1ccccc1
InChIKey: CDXXFXPTTWOXBC-JOCHJYFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radioligand from human Progesterone receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40) (unknown origin) incubated for 24 hrs to 7 days by thioflavin S based fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CCCCOc1ccc2ccc(OC)cc2c1CCNC(=O)CC
InChIKey: KGQKQUXHXIGDOT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 329.44, ALogP 4.1, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cc(OC)nc2OC)cc1
InChIKey: XFKRGURHEZYQDK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.51, ALogP 2.62, HBA 8, HBD 2, PSA 127.29, QED 0.36
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccc(O)cc12
InChIKey: VTWRVIWPNCLGLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 2838 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.48, ALogP 4.06, HBA 5, HBD 1, PSA 54.7, QED 0.51
Compound (SMILES): CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
InChIKey: NSUUUQRFPXZFLI-HGIGOATPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.59, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/NS(C)(=O)=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: AFXUXZQUPCCJSH-ZZIIXHQDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay
Measurement: Kd = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 478.61, ALogP 5.19, HBA 4, HBD 2, PSA 95.83, QED 0.39
Compound (SMILES): COC(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: HPPASAIRMDHNEE-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Apparent binding constant for Retinoic acid receptor beta in HeLa cellGAL-4 transactivation assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.53, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65