lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: DIHJSNGLVUFADT-ZAQUEYBZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 810.03, ALogP 5.79, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1F
InChIKey: KLQIKJGTTNJPKN-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 224.26, ALogP 2.44, HBA 3, HBD 2, PSA 40.95, QED 0.77
Compound (SMILES): COc1cc2nc(C)nc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: YDJAVBPPDOYWGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 4.46, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-]
InChIKey: CZBTZBBBQGIOGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.18, ALogP 4.05, HBA 6, HBD 1, PSA 90.18, QED 0.55
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1O
InChIKey: HODJWVPARHDNHO-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 222.27, ALogP 2.01, HBA 4, HBD 3, PSA 61.18, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc2c(Nc3cccc(Br)c3)ncnc2cc1Cl
InChIKey: DKKLUAKZWKFXMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.6, ALogP 4.7, HBA 5, HBD 1, PSA 80.95, QED 0.53
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: VUWXAQFLTSBUDB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.62, ALogP 7.51, HBA 1, HBD 1, PSA 36.1, QED 0.28
Compound (SMILES): CC(CN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: VQZDZTOKSITKJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 464.56, ALogP 4.19, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): CC(CN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1F
InChIKey: HXRYYKGJFXZVSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 464.56, ALogP 4.19, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3c(F)cc(F)cc3F)n2)cc1
InChIKey: FASMAUWLJXUAIL-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 608.65, ALogP 4.34, HBA 8, HBD 3, PSA 122.03, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: UTVXTXZVGPURRH-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 638.67, ALogP 4.82, HBA 9, HBD 3, PSA 131.26, QED 0.16
Compound (SMILES): Cc1cccc2nc(N[C@@H](C)c3ccccc3)oc(=O)c12
InChIKey: CIKYYIMTVLHWRC-LBPRGKRZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against human leukocyte elastase (HLE)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 280.33, ALogP 3.67, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3C)c2cccc(O)c2)cc1
InChIKey: KRJKWYYZMUDKJR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 404.55, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): COc1c(F)cc(Cn2cc[nH]c2=S)cc1F
InChIKey: JGGJPPRXUFKTAU-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 256.28, ALogP 2.88, HBA 3, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): COc1c(Cl)cc(Cn2cc[nH]c2=S)cc1Cl
InChIKey: OUWZPDPPOPKNPG-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (38-58).
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 289.19, ALogP 3.91, HBA 3, HBD 1, PSA 29.95, QED 0.87
Compound (SMILES): Fc1ccc(Cn2cc[nH]c2=S)cc1
InChIKey: AWRNKBMEDXPMIN-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 208.26, ALogP 2.73, HBA 2, HBD 1, PSA 20.72, QED 0.75
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OBZTVKAUYYDOFM-WOKAEJKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 > 1737 nM (pChEMBL 5.760000228881836)
Descriptors: MW 994.21, ALogP -2.89, HBA 12, HBD 14, PSA 407.85, QED 0.02
Compound (SMILES): O=C(CC(O)CCc1ccc(O)c(O)c1)O[C@H]1Cc2cc(O)c(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIKey: DHGAFTWGIMGXOX-NVDYSTOVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 498.48, ALogP 2.89, HBA 10, HBD 7, PSA 177.14, QED 0.19
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CCC[C@@H]1c1ccc(Br)cc1
InChIKey: PCKHNNAQTBNCBG-KGLIPLIRSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.29, ALogP 3.41, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: CNODHOSDWZLJGA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP stimulated-PDE 2 from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.74, ALogP 3.62, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIKey: UQHCMUXJGZRDTC-ADYVUFBVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Evaluated for inhibitory activity against Opioid receptor kappa 1 of rabbit vas deferens (RVD)
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1056.33
Compound (SMILES): CCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: ZLXZTWYVUASCPD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.65, ALogP 6.5, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIKey: XDSPUQCZLCLKFD-NGXVWMITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1081.29
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=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](Cc1ccc(O)cc1)NC
InChIKey: JENWDDCMEATQSR-NGXVWMITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1036.29
Compound (SMILES): Cc1cccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: CIKYYIMTVLHWRC-GFCCVEGCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against human leukocyte elastase (HLE)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 280.33, ALogP 3.67, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: HDVJEHOQZXAKBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 464.56, ALogP 4.52, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(CCc2ccccc2)CC1
InChIKey: ODVAQIGJSXTYDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 449.55, ALogP 5.27, HBA 4, HBD 1, PSA 49.74, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: SWFWBELGCQKLLB-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 496.42, ALogP 3.76, HBA 6, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cn1
InChIKey: MMTSAMHMDBSVAB-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 521.44, ALogP 2.8, HBA 7, HBD 4, PSA 126.57, QED 0.29
Compound (SMILES): Cc1cccc2c1C(O)=C1C(=O)C3C(O)=C(C(=O)NCN4CCN(C(=N)N=C(N)N)CC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2(C)O
InChIKey: DATNVOFYDOSSRI-QDEQFAGTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 608.7, ALogP -0.47, HBA 9, HBD 7, PSA 221.9, QED 0.13
Compound (SMILES): FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1
InChIKey: ROFCSBBSQIIZMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.53, ALogP 4.31, HBA 5, HBD 1, PSA 58.97, QED 0.45
Compound (SMILES): FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
InChIKey: MNQUDTHIXVJDIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.53, ALogP 4.58, HBA 4, HBD 1, PSA 49.74, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CC=C(C)C)c2cccc(OC)c2)cc1
InChIKey: GJXRNZBLMAGVNN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 444.62, ALogP 5.84, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cn1
InChIKey: UCXSLZGOQTZJCK-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.99, ALogP 2.69, HBA 7, HBD 4, PSA 126.57, QED 0.31
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)/C=C\c2ccc(O)c(O)c2)(C(=O)O)CC1O
InChIKey: IYXQRCXQQWUFQV-VHOZIDCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cn1
InChIKey: UMRMQEWJURCGSN-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.53, ALogP 2.18, HBA 7, HBD 4, PSA 126.57, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3C)c2cccc(OC)c2)cc1
InChIKey: ABBSYOBLSNKXQO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.58, ALogP 5.24, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3C)c2ccc(O)cc2)cc1
InChIKey: IHGJYBHYZNYXJH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 404.55, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3cnc4ccccc4c3)cc2)cn1
InChIKey: XVHHXHFRYXZSGS-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.59, ALogP 2.58, HBA 8, HBD 4, PSA 139.46, QED 0.23
Compound (SMILES): OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DLRVVLDZNNYCBX-RTPHMHGBSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: XIEQQRICTMMFEK-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.54, ALogP 2.04, HBA 7, HBD 4, PSA 126.57, QED 0.33
Compound (SMILES): CC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: NYFSQPDQLFFBRA-RVZJWNSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was measured against 5-hydroxytryptamine 2A receptor by displacement of [3H]- ketanserin by lysergic acid amides
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 323.44, ALogP 2.95, HBA 2, HBD 2, PSA 48.13, QED 0.91
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccc(O)cc12
InChIKey: IGOULVZYQKJJKC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 351.31, ALogP 2.99, HBA 4, HBD 3, PSA 115.14, QED 0.62
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccccc12
InChIKey: WQWCUHJIERBOSM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 335.32, ALogP 3.29, HBA 3, HBD 2, PSA 94.91, QED 0.72
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: ZHOKHSGWBNPFQU-GONBZBRSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.44, ALogP 1.65, HBA 8, HBD 6, PSA 186.7, QED 0.15
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1O
InChIKey: CISQVWHIYYYZMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 290.27, ALogP 2.03, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3)c2ccc(O)cc2)cc1
InChIKey: AJSSYKQNNVWKLL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3c(F)c(F)nc(F)c3F)nc2-c2ccncc2)cc1
InChIKey: YXKXKUHMIZHMLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.3, ALogP 4.9, HBA 3, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): CSc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: ZSNLDKXJGHWPBO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP stimulated-PDE 2 from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.39, ALogP 3.69, HBA 6, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3)c2ccccc2)cc1
InChIKey: HFTDPNTWNMNISE-JEOYDALESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.53, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1
InChIKey: BVMFDIYNCISFGG-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.61, ALogP 3.58, HBA 6, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: KAAZGXDPUNNEFN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.88, ALogP 4.13, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1
InChIKey: KHAXNTUCMDVAPK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthetase in microsomal platelet preparation
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 454.98, ALogP 4.13, HBA 5, HBD 2, PSA 105.59, QED 0.42
Compound (SMILES): COc1ccc(Cn2cc[nH]c2=S)cc1C
InChIKey: AHOIPLXXTUVWKJ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 234.32, ALogP 2.91, HBA 3, HBD 1, PSA 29.95, QED 0.83
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3c2cccn2C)c2ccccc2)cc1
InChIKey: SPZYJJZUZMQPMG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 425.58, ALogP 5.41, HBA 3, HBD 1, PSA 37.27, QED 0.59
Compound (SMILES): COc1cc2c(NCc3ccc4c(c3)OCO4)ncnc2c(OC)c1OC
InChIKey: OTQULNJSJQEICR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP-stimulated phosphodiesterase 2 of porcine coronary arteries
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 369.38, ALogP 3, HBA 8, HBD 1, PSA 83.96, QED 0.71
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C(/c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: ZCAJUSLEHCCIDZ-XDGQVVELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 414.59, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: INMXXSMLCGOQDR-UOFJDMSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.56, ALogP 5.23, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: ZJOPBPNTQRUJNM-QITDLIALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.68, ALogP 6.84, HBA 2, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): Nc1nc(N)c(F)c(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)n2)c1F
InChIKey: FIWNDQKXIBUIND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.34, ALogP 2.97, HBA 7, HBD 2, PSA 108.53, QED 0.56
Compound (SMILES): COc1ccccc1Cn1cc[nH]c1=S
InChIKey: LIXIHRXZBPTNFN-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 220.3, ALogP 2.6, HBA 3, HBD 1, PSA 29.95, QED 0.81
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCOc2ccccc2)c2ccccc2)cc1
InChIKey: XQBKXNRXIKXCSV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 466.63, ALogP 5.94, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: FEHIRDAILRCTKI-FJDAGKCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 952.13, ALogP -3.92, HBA 12, HBD 14, PSA 407.85, QED 0.02
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: WZOGXQPCETVHOV-WRQFUQGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1008.24
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OBZTVKAUYYDOFM-DUGSHLAESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Evaluated for inhibitory activity against Opioid receptor kappa 1 of rabbit vas deferens (RVD)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 994.21, ALogP -2.89, HBA 12, HBD 14, PSA 407.85, QED 0.02
Compound (SMILES): Oc1cccc(/C=N/N=C/c2cccc(O)c2O)c1O
InChIKey: LRQXLWBMGFQQHO-BGPOSVGRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.26, ALogP 1.96, HBA 6, HBD 4, PSA 105.64, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(CCNCc2cccc(NC(=N)c3cccs3)c2)cc(C(C)(C)C)c1O
InChIKey: AXVXSNLVCBYXJM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 463.69, ALogP 6.82, HBA 4, HBD 4, PSA 68.14, QED 0.18
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: GHDCUSYVABYCFY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.38, ALogP 1.31, HBA 4, HBD 4, PSA 136.58, QED 0.47
Compound (SMILES): CC(CN1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: WLPFIOOWKOLXJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.55, ALogP 4.49, HBA 5, HBD 1, PSA 52.98, QED 0.4
Compound (SMILES): O=C(c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1)N1CCOCC1
InChIKey: NODWWNXPLNVIFY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.66, ALogP 5.83, HBA 3, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)cc1
InChIKey: YMEAXELZMGDHIH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 492.71, ALogP 7.23, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(Br)cc1
InChIKey: XAIVJWNZTMSMKF-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.42, ALogP 3.22, HBA 6, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(Cl)cc1
InChIKey: CNMFEYUJQSQUBJ-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.97, ALogP 3.11, HBA 6, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(F)cc1
InChIKey: WWPYNKRNJNPFSG-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 2.59, HBA 6, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccn2)c2ccccc2)cc1
InChIKey: CKQUTXHPDBLPAE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.59, ALogP 5.46, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2c[nH]cn2)c2ccccc2)cc1
InChIKey: FFDISJYZGRAPGO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 426.56, ALogP 4.79, HBA 3, HBD 2, PSA 61.02, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCO)c2ccccc2)cc1
InChIKey: RGPNEXFINZTKDV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.53, ALogP 3.86, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-ZZXKWVIFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(COc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: BNDBBYINHFCCSQ-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 638.67, ALogP 4.93, HBA 9, HBD 3, PSA 131.26, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(COc3ccc(F)c(F)c3)n2)cc1
InChIKey: YMJNZSRXRGBYCR-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 606.65, ALogP 4.19, HBA 9, HBD 3, PSA 131.26, QED 0.17
Compound (SMILES): COc1ccc(Cn2cc[nH]c2=S)cc1F
InChIKey: IRYFWPMPRFLYGC-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 238.29, ALogP 2.74, HBA 3, HBD 1, PSA 29.95, QED 0.83
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by measuring PGE2
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CC(CN1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: GRSJCQNPOIIGRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 464.56, ALogP 4.35, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): COc1ccc(Cn2cc[nH]c2=S)cc1Br
InChIKey: ZWZUDVZRZUZMPW-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 299.19, ALogP 3.37, HBA 3, HBD 1, PSA 29.95, QED 0.88
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1
InChIKey: OBWGMKKHCLHVIE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.39, ALogP 3.06, HBA 3, HBD 0, PSA 18.84, QED 0.74
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: KBYBJHQGCXOQQA-JPRYDEJLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1008.24
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1CC(N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: ZBBYTOZMJTVBRI-IQCGEYIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.6, ALogP 5.49, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)C2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MYTSDSWMJSRDRF-DETIRCLXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.53, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1
InChIKey: QTPHXTPUQBAPOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 2235 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.82, ALogP 3.12, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ncccc32)CC1
InChIKey: BDBJMQOWEILZJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 293.37, ALogP 2.46, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Nc3ccccc32)CC1
InChIKey: NKJVNGZDNDSXJO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 293.37, ALogP 2.46, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3cccc(F)c3)n2)cc1
InChIKey: VPWYLAXSAWMVAG-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 558.64, ALogP 4.13, HBA 8, HBD 3, PSA 122.03, QED 0.21
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(F)cc3)n2)cc1
InChIKey: OGAMFQMNCVZDFQ-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 572.67, ALogP 4.06, HBA 8, HBD 3, PSA 122.03, QED 0.19
Compound (SMILES): CC(C)/N=C/Nc1ccc(-c2c[nH]cn2)cc1
InChIKey: GOZUADYOHPCXLE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity of guinea pig Histamine H2 receptor expressed as pA2 at pH 7.4
Measurement: Kd = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 228.3, ALogP 2.93, HBA 2, HBD 2, PSA 53.07, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3c(F)cccc3F)n2)cc1
InChIKey: CJKJKGXQVYGNAU-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 590.66, ALogP 4.2, HBA 8, HBD 3, PSA 122.03, QED 0.19
Compound (SMILES): O=c1c(O)cccc2cc(O)c(O)c(O)c12
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.18, ALogP 1.02, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): CN1CCN(C2=Nc3cccnc3N(C=O)c3ccccc32)CC1
InChIKey: LCBGLYREBZKLKZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 52.04, QED 0.75
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1cc(F)cc(F)c1
InChIKey: AFCVMGIKVHHDRF-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 303.37, ALogP 2.93, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): N#Cc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: WUNFRAAMBTVEBT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP stimulated-PDE 2 from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP 2.84, HBA 6, HBD 1, PSA 80.06, QED 0.8
Compound (SMILES): Cc1cccc2c1C(O)=C1C(=O)C3C(O)=C(C(=O)NNC4(C(=O)[O-])CCCC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2(C)O.[Na+]
InChIKey: WPXAUYUIHCQSAC-JGPKASKRSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 553.61, ALogP 1.65, HBA 9, HBD 6, PSA 176.5, QED 0.23
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Nc3ccc(F)cc32)CC1
InChIKey: TVZGDHUGBYQWPQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 311.36, ALogP 2.6, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): COc1ccccc1Cn1ccc2c(c1=O)c1cccc(OC)c1n2CCN1CCOCC1
InChIKey: YUASKJNKSPZTCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity of compound against human cannabinoid receptor 1 in chinese hamster ovary cells by using radioligand CP-55940
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 447.54, ALogP 3.35, HBA 7, HBD 0, PSA 57.86, QED 0.43
Compound (SMILES): C[Si](C)(C)C
InChIKey: CZDYPVPMEAXLPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 88.23
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)c1ccc(I)cc1
InChIKey: PACSDZIXKPFELR-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.43, ALogP 3.66, HBA 5, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)cc1
InChIKey: IFWGUYKGAGUQFA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 464.65, ALogP 6.5, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: XPLYRBFRPVITKN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 4242 nM (pChEMBL 5.369999885559082)
Descriptors: MW 498.67, ALogP 7.61, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: GLAXFVSHHLTFKB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.68, ALogP 6.89, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): c1ccc2c(c1)CCC1C(c3ccncc3)C21
InChIKey: KNIGVLQBCXKAGG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 221.3, ALogP 3.53, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1)N1CCCC1
InChIKey: BWKJDYXJOPQVRB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 476.66, ALogP 6.59, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): CCN(CCO)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: DZSSNPPKARQQAQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.68, ALogP 5.81, HBA 3, HBD 1, PSA 43.78, QED 0.41
Compound (SMILES): COCCN(CCOC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: FFEKAHCMXNAHRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 538.73, ALogP 6.09, HBA 4, HBD 0, PSA 42.01, QED 0.28
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIKey: KPQVFXHERXUYEX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.88, ALogP 4.13, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): Oc1ccc2c(c1)C1C(CC2)C1c1ccncc1
InChIKey: TVJLBISYUFEUTM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of ACTH-stimulated corticosterone biosynthesis in rat adrenal slices
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 237.3, ALogP 3.23, HBA 2, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): O=C(NCCF)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: HXICDPODXNOTQF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.62, ALogP 6.06, HBA 2, HBD 1, PSA 32.34, QED 0.44