lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C2CCCC(O)=C2C1C#Cc1ccccc1
InChIKey: HALLMJJHWFISPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.47, ALogP 5.08, HBA 4, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(C)CCC[C@]2(C)C(CCC3=CCOC3=O)=C(C=O)CCC12
InChIKey: RMYRPJRILWRVFE-SJRAPUSDSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.45, ALogP 3.52, HBA 5, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): CCCC1(CCc2ccccc2)OC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)=C(O)O1
InChIKey: BFXPFMUSELULAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity towards HIV protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.66, ALogP 5.72, HBA 8, HBD 2, PSA 138.61, QED 0.28
Compound (SMILES): CCCC1(CCc2ccccc2)OC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)=C(O)O1
InChIKey: ONQFXIPBCQAKLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity towards HIV protease
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 581.65, ALogP 5.76, HBA 9, HBD 2, PSA 157.96, QED 0.15
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc(Cl)cc3)CCc3ccccc32)c1
InChIKey: RTQAVFULLWZHQY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 520.03, ALogP 5.54, HBA 3, HBD 4, PSA 102.57, QED 0.34
Compound (SMILES): Oc1ccc2cc(-c3ccncc3)cnc2c1
InChIKey: NYQMESYHKIIFEI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): c1ccc2[nH]ncc2c1
InChIKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 185000 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): CCCCCC(O)/C=C/C#CCCCCCCCCCC(=O)O
InChIKey: GJRHKTRZNFHKPF-SAPNQHFASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 322.49, ALogP 5.08, HBA 2, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): CC1CCCCC1(C(=N)c1ccccc1)N1CCCCC1
InChIKey: WQVNVQWNDYDQNG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity by displacement of [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor of tissue homogenate preparation of rat brain without cerebellum
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 284.45, ALogP 4.49, HBA 2, HBD 1, PSA 27.09, QED 0.81
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: ACMAMEZWCWXTFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 632.18, ALogP 3.21, HBA 9, HBD 2, PSA 134.51, QED 0.18
Compound (SMILES): CCCc1nc(SC)c(C(O)(C(=O)O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: PWKBTHNPYPRDRT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 684.84, ALogP 5.78, HBA 8, HBD 4, PSA 150.62, QED 0.11
Compound (SMILES): CCCCCCC(O)(C(=O)O)c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: BMYFJXHJGSAHDW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 692.9, ALogP 6.7, HBA 8, HBD 4, PSA 150.62, QED 0.07
Compound (SMILES): CCCCC(O)(C(=O)O)c1c(SC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: QOCGTVLAVHEWKU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 664.85, ALogP 5.92, HBA 8, HBD 4, PSA 150.62, QED 0.11
Compound (SMILES): CCCc1nc(SC)c(C(O)(C(=O)O)C(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: QFTCERSOCVIPAO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 650.82, ALogP 5.39, HBA 8, HBD 4, PSA 150.62, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KNEVGEUAYGVXMT-FMBDCQCDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 942.15, ALogP 1.06, HBA 11, HBD 10, PSA 298.53, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: MTWXTVPPJSYYJK-LESYJUMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 851.08, ALogP 1.61, HBA 10, HBD 9, PSA 269.43, QED 0.06
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZRMAXAMITMCTTB-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 590.62, ALogP 4.08, HBA 5, HBD 5, PSA 163.61, QED 0.15
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: COMOZYQMQPSLMB-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 618.67, ALogP 4.86, HBA 5, HBD 5, PSA 163.61, QED 0.12
Compound (SMILES): CC(NC(=O)OCc1ccccc1)P(=O)(O)CC(COCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BRKOQUQULDVEDN-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 620.64, ALogP 4.06, HBA 6, HBD 5, PSA 172.84, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: NCWFTLAOCWDZLU-VRROHFLMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 617.81, ALogP 0.4, HBA 8, HBD 7, PSA 203.03, QED 0.11
Compound (SMILES): CC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KSMVGBPYLIRIKO-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 590.62, ALogP 4.08, HBA 5, HBD 5, PSA 163.61, QED 0.15
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: LHVGXRIIQBVWQU-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 680.74, ALogP 5.7, HBA 5, HBD 5, PSA 163.61, QED 0.08
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: DVBWYFQJLIUTJA-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Binding affinity against matrix metalloprotease-11.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 708.8, ALogP 6.48, HBA 5, HBD 5, PSA 163.61, QED 0.05
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)cc1
InChIKey: SAJDFWWOBZTXQE-VEXBAJMUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 592.75, ALogP 8.52, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1N2C
InChIKey: HEYOUZKOHYRGEV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 257.33, ALogP 2.48, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2C[C@@H](O)C1N2C
InChIKey: YTQPASGYLGFPBP-GLWUULTISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 291.32, ALogP 1.59, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CN1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: WFVKOTYYEOGHGI-FDFHNCONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro potency was measured against human Opioid receptor mu 1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 510.6, ALogP -1.35, HBA 7, HBD 6, PSA 165.89, QED 0.28
Compound (SMILES): O=C(O)CCCCCCCCCC#C/C=C/C(O)CC1CCCC1
InChIKey: GMLDARVLTCJJHB-MHWRWJLKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 334.5, ALogP 5.08, HBA 2, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(Br)cccc1Br
InChIKey: SGVJGTXRXJTQDN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 475.11, ALogP 3.17, HBA 5, HBD 0, PSA 80.75, QED 0.64
Compound (SMILES): COc1cccc(OC)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: KIXMRKBFKPKBDW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.37, ALogP 1.66, HBA 7, HBD 0, PSA 99.21, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(C)CCC[C@]2(C)C(CCC3=CCOC3=O)=C(CO)CCC12
InChIKey: RPRXLTUVIHBKHI-SJRAPUSDSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.47, ALogP 3.32, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): Cc1cccc(C)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: ATXUOVHQRVTAQB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.38, ALogP 2.26, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): c1ccc2ncc(-c3ccncc3)cc2c1
InChIKey: QYCONSXONLLGHQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccc(C)cc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2
InChIKey: YCHCSDRQYNIEBW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane preparation
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 425.54, ALogP 5.26, HBA 5, HBD 1, PSA 76.58, QED 0.46
Compound (SMILES): C[C@]12CCC(C(=O)O)=CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1
InChIKey: OZCCZZLCHJSNCZ-GDCZLOQASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as binding affinity of the compound
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 522.13, ALogP 7.43, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1
InChIKey: JQKANSBWFRBIRJ-NNIJWKEASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as binding affinity of the compound
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 495.11, ALogP 6.14, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@@](N)(Cc3ccccc3)C2=O)C1O
InChIKey: MJWDBCUSOIFRIS-UUAFEJJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluation of inhibition of transition state thrombin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 402.5, ALogP -0.66, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): CCCCc1nc(SC)c(C(=O)n2cnnn2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: IHQDLRAWURDTLV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 644.78, ALogP 4.53, HBA 11, HBD 2, PSA 153.76, QED 0.15
Compound (SMILES): CCCCc1nc(SC)c(C(=O)C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: MQESZSLZKABOMH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 620.75, ALogP 5.12, HBA 8, HBD 3, PSA 147.46, QED 0.11
Compound (SMILES): CCCCc1nc(SC)c(C(C)C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: YVMCKTRCEGFQBI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 620.8, ALogP 6.04, HBA 7, HBD 3, PSA 130.39, QED 0.16
Compound (SMILES): CCCCc1nc(SC)c(C(O)CC(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: UHLYVAXYXPBSFB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 636.8, ALogP 5.36, HBA 8, HBD 4, PSA 150.62, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)c1
InChIKey: BRHIXTUOQVNYTA-RHFADFFASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.76, ALogP 7.14, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)CC1CCCCC1
InChIKey: KWCBBPPGJDRADF-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 516.73, ALogP 7.19, HBA 2, HBD 3, PSA 77.23, QED 0.28
Compound (SMILES): COc1ccc2ncc(-c3ccncc3)cc2c1
InChIKey: BGNDYXHAEMNSOM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(C(=O)O)c2)c2c(n1)CCCC2
InChIKey: FCWOLXDDSTWLPN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to AT1 receptor in guinea pig adrenal membrane preparation
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.52, ALogP 4.65, HBA 6, HBD 2, PSA 113.88, QED 0.42
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(NCc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: CSROEJXVRAZBAD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 uM
Measurement: IC50 = 22720 nM (pChEMBL 4.639999866485596)
Descriptors: MW 424.41, ALogP 2, HBA 7, HBD 5, PSA 161.74, QED 0.35
Compound (SMILES): C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1CCOC1=O
InChIKey: TUWQIUSCTGTJKO-PBWFKKMESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.48, ALogP 4.28, HBA 4, HBD 0, PSA 52.6, QED 0.56
Compound (SMILES): CCc1cc(OCc2ccc(-c3cc(OC)ccc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2
InChIKey: BKHWDDDMMAKADX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane preparation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 441.54, ALogP 4.96, HBA 6, HBD 1, PSA 85.81, QED 0.44
Compound (SMILES): Cc1cccc(C(=O)C(F)(F)F)c1
InChIKey: NOHRMVQCINHTNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Tested for the ability to inhibit Acetylcholinesterase (AChE) from Torpedo californica
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 188.15, ALogP 2.74, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIKey: MDCHHRZBYSSONX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Tested for the ability to inhibit Acetylcholinesterase (AChE) from Torpedo californica
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 242.12, ALogP 3.45, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OC2CCN(C)CC2)c1
InChIKey: SRZYDGPLDQCSOI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.92, ALogP 5.35, HBA 4, HBD 1, PSA 45.59, QED 0.65
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: WXUKUCNRQVMHNX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 428.29, ALogP 4.08, HBA 5, HBD 0, PSA 80.75, QED 0.69
Compound (SMILES): CNC(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: JSKGXFZDJKIKGY-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 434.58, ALogP 5.28, HBA 2, HBD 4, PSA 86.02, QED 0.41
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cccn2c(CCC3CCNCC3)nnc12)c1cccnc1
InChIKey: IYENZWRUEZBYIV-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 422.49, ALogP 2, HBA 7, HBD 3, PSA 121.51, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(Br)ccc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: LKDQSNWQLXOUNX-IYSCNDSRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 527.55, ALogP 6.6, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1
InChIKey: AGWZSYKZXCUDPY-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.73, ALogP 6.87, HBA 2, HBD 3, PSA 77.23, QED 0.29
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCCCCCCCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: NOHNSDXSLIORAQ-OBZSDQAPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 862.07, ALogP 7.82, HBA 13, HBD 5, PSA 196.68, QED 0.11
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5C(C)CN(Cc6ccc(C#N)cc6)CC5C)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: IVFTWHUFJWSIIB-UQEVDCTDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 936.12, ALogP 6.85, HBA 15, HBD 5, PSA 223.71, QED 0.1
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(C(C)=O)c2)c2c(n1)CCCC2
InChIKey: FJZQPOHKUMBTTB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to AT1 receptor in guinea pig adrenal membrane preparation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.55, ALogP 5.15, HBA 6, HBD 1, PSA 93.65, QED 0.39
Compound (SMILES): CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-WBMJQRKESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3cc[nH]n3)CCc3ccccc32)c1
InChIKey: KPMNHOSZCODXRZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 3.61, HBA 4, HBD 5, PSA 131.25, QED 0.37
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3nncs3)CCc3ccccc32)c1
InChIKey: GJTYHSNPRILYEL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 493.59, ALogP 3.74, HBA 6, HBD 4, PSA 128.35, QED 0.42
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)c3ccccc3)CCc3ccccc32)c1
InChIKey: OBWVKNHXJZRSTK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 4.49, HBA 3, HBD 3, PSA 90.54, QED 0.5
Compound (SMILES): O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIKey: XJUPUEHYSYCBKP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.32, ALogP 3.68, HBA 5, HBD 0, PSA 80.75, QED 0.52
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2C[C@@H](O)C1N2C
InChIKey: OKISLTVQJOBHIW-DBMMPTTLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 325.41, ALogP 2.55, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: LZFYQXMHVIOVHC-TVFAPQLQSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 777.91, ALogP 5.48, HBA 13, HBD 5, PSA 196.68, QED 0.15
Compound (SMILES): O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: BZXOURRFKYYAJK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 317.32, ALogP 1.65, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(OCc2ccccn2)c1-c1ccccc1
InChIKey: UWJKDLRLKJJLSA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.82, ALogP 5.23, HBA 4, HBD 1, PSA 55.24, QED 0.54
Compound (SMILES): CC(C)NC(=O)Nc1nc(CN2C(=O)C(NC(=O)Nc3ccc(F)cc3F)COc3ccccc32)cs1
InChIKey: RDXKPKGUGFOUOF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.56, ALogP 4.07, HBA 6, HBD 4, PSA 124.69, QED 0.38
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccccc2C1
InChIKey: IMMAROBNUIRASX-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]- 8-OH-DPAT binding to 5-HT1A-receptor from rat cerebral cortex membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 231.38, ALogP 3.67, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccccc1[C@@H]1CC[C@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1
InChIKey: WRLCVWPYCWOFQU-ZCNNSNEGSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 426.54, ALogP 2.77, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): CCO/C(O)=C1\C(CC)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: KONCCLWVUNXYQJ-PNOGMODKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.59, ALogP 6.48, HBA 5, HBD 1, PSA 68.12, QED 0.23
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2[C@@H](O)CC1N2C
InChIKey: DEXKQDBBXIRFMK-IHXHZNKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 293.34, ALogP 1.54, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): c1ccc2[nH]nnc2c1
InChIKey: QRUDEWIWKLJBPS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 119.13, ALogP 0.96, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4ocnc4c3)CCc3ccccc32)c1
InChIKey: SZJBGUKTRSAQHB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.6, ALogP 5.03, HBA 5, HBD 4, PSA 128.6, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: MVEVPDCVOXJVBD-MISYRCLQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.59, ALogP 6.3, HBA 3, HBD 2, PSA 49.69, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(Cl)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: LJXFLMPSBNMHNJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant of human leukocyte elastase.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.82, ALogP 2.26, HBA 6, HBD 1, PSA 109.85, QED 0.78
Compound (SMILES): CN1CCCCC1COc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: BDRVCSCUCFENQI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.89, ALogP 5.12, HBA 4, HBD 1, PSA 45.59, QED 0.68
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1CN1CCCC1
InChIKey: ATTHVGBIVYJECI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Receptor binding affinity towards opioid receptor kappa
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 403.35, ALogP 4.76, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): Oc1cc(O)c2cc(-c3ccncc3)cnc2c1
InChIKey: QYWQBBCHWNMFSG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): Oc1cc2cc(-c3ccncc3)cnc2cc1O
InChIKey: PWPSIWFFYVGDHO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): COc1ccc2c(C)c(-c3ccncc3)cnc2c1
InChIKey: NASNTWHNOVDBRW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.3, ALogP 3.61, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: DQDVLSZRPPRPHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 575.13, ALogP 4, HBA 8, HBD 2, PSA 114.2, QED 0.28
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1
InChIKey: XHHIGNSSUDLNQT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration inhibiting rat liver dihydrofolate reductase. 
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 314.78, ALogP 2.48, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H]1COC(C)(C)OC1c1ccccc1
InChIKey: PJFOFCXGUIDZLW-FQGHVQFBSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 610.8, ALogP 7.55, HBA 4, HBD 4, PSA 104.48, QED 0.16
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2[C@@H](O)CC1N2C
InChIKey: NXVJVSJZXNWIHP-LKKSUFESSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 6.09 nM (pChEMBL 8.210000038146973)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2C[C@@H](O)C1N2C
InChIKey: ZJVFNVXAUVNIQE-URSIVYNOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 323.39, ALogP 2.6, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2[C@@H](O)CC1N2C
InChIKey: NIHJLAAYMSHMKG-IOWXEBBTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.45, ALogP 3.07, HBA 5, HBD 1, PSA 59, QED 0.76
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@H](O)C1N2C
InChIKey: BGWLJJSQLYVDMU-BWULQTGUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): N=C(c1ccccc1)C1(N2CCCCC2)CCCCC1
InChIKey: YLLKWGGUFIEFMP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity by displacement of [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor of tissue homogenate preparation of rat brain without cerebellum
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 270.42, ALogP 4.24, HBA 2, HBD 1, PSA 27.09, QED 0.82
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4ncsc4c3)CCc3ccccc32)c1
InChIKey: HOEGWQPGDGZHBS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 542.67, ALogP 5.5, HBA 5, HBD 4, PSA 115.46, QED 0.26
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4scnc4c3)CCc3ccccc32)c1
InChIKey: WJYXHILWLVWUQD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 542.67, ALogP 5.5, HBA 5, HBD 4, PSA 115.46, QED 0.26
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3nc4ccccc4s3)CCc3ccccc32)c1
InChIKey: MGWWRAQPCFBEQE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 542.67, ALogP 5.5, HBA 5, HBD 4, PSA 115.46, QED 0.26
Compound (SMILES): c1ccc2sccc2c1
InChIKey: FCEHBMOGCRZNNI-UHFFFAOYSA-N
Target: Endolysin (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00720
Assay: Dissociation constant against T4 lysozyme mutant L99A
Measurement: Kd = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 134.2, ALogP 2.9, HBA 1, HBD 0, PSA 0, QED 0.52
Compound (SMILES): [N-]=[N+]=Nc1ccc(CC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)cc1I
InChIKey: MERCJSBMRYQOHG-QIKHYXGUSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding potency towards Prostaglandin F2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in bovine corpora lutea plasma membranes (BCLM)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 555.41, ALogP 4.64, HBA 5, HBD 4, PSA 146.75, QED 0.07
Compound (SMILES): CN1CCCCC(Oc2ccc3c(c2)/C(=N/O)c2ccccc2-3)C1
InChIKey: HGORTTWYGUZHCO-QZQOTICOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.41, ALogP 3.76, HBA 4, HBD 1, PSA 45.06, QED 0.58
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc(F)cc3F)CCc3ccccc32)c1
InChIKey: WBDAJKSOSJQFFZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 521.57, ALogP 5.16, HBA 3, HBD 4, PSA 102.57, QED 0.36
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3cccc(F)c3F)CCc3ccccc32)c1
InChIKey: WUBGKUNQEYCECA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 521.57, ALogP 5.16, HBA 3, HBD 4, PSA 102.57, QED 0.36
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(OC)c2)c2c(n1)CCCC2
InChIKey: BJFAUSLSIQXIQM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to AT1 receptor in guinea pig adrenal membrane preparation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.54, ALogP 4.96, HBA 6, HBD 1, PSA 85.81, QED 0.44
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCCn2c(CCC3CCNCC3)nnc21)c1cccnc1
InChIKey: SVESXPIJWQQCBW-ZVAWYAOSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 426.52, ALogP 1.81, HBA 7, HBD 3, PSA 122.03, QED 0.59
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\C1CCCC(=O)O1
InChIKey: OAEBNKOWMGEJAU-LGXDHIAISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.46, ALogP 4.64, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
InChIKey: NJIWTVLWXIINMO-KWCGZIOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 342.22, ALogP 2.76, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccn3)CCc3ccccc32)c1
InChIKey: GVPGJYJMZOBGIK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486.58, ALogP 4.28, HBA 4, HBD 4, PSA 115.46, QED 0.42
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3nccs3)CCc3ccccc32)c1
InChIKey: VVZDLSQBFMXHTG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.61, ALogP 4.34, HBA 5, HBD 4, PSA 115.46, QED 0.41
Compound (SMILES): O/N=C1\c2ccccc2-c2ccc(OCCN3CCCC3)cc21
InChIKey: JLFFICHQCBOBHS-FMQUCBEESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 308.38, ALogP 3.37, HBA 4, HBD 1, PSA 45.06, QED 0.59
Compound (SMILES): O/N=C1\c2ccccc2-c2ccc(OCCN3CCOCC3)cc21
InChIKey: KIYRGOXMXMRDNI-FMQUCBEESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 324.38, ALogP 2.6, HBA 5, HBD 1, PSA 54.29, QED 0.59
Compound (SMILES): CN1CCCC(COc2ccc3c(c2)/C(=N/O)c2ccccc2-3)C1
InChIKey: CHSYJYCFYSNXAJ-QZQOTICOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 322.41, ALogP 3.61, HBA 4, HBD 1, PSA 45.06, QED 0.59
Compound (SMILES): C=C1CCC2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(=C/CO)CO
InChIKey: FUHGIRXMYOFRFO-HSOCBKTCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 322.49, ALogP 3.45, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCC2CCCCN2C)c1
InChIKey: KFJHOKALLLCAHV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.95, ALogP 5.74, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: SXPDYFZKWLTBHG-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 592.83, ALogP 8.56, HBA 2, HBD 4, PSA 86.02, QED 0.15
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NC1CCCc2ccccc21
InChIKey: BCUIXRZIPCRVGV-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 550.75, ALogP 7.73, HBA 2, HBD 4, PSA 86.02, QED 0.18
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NC1CCc2ccccc2C1
InChIKey: TXFWEAMGTKYDDF-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 550.75, ALogP 7.21, HBA 2, HBD 4, PSA 86.02, QED 0.19