lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1
InChIKey: JFSFEFGCZPVGJS-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.49, ALogP 1.87, HBA 7, HBD 4, PSA 165.58, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cc(NCCNCC(O)COc2cccc3ccccc23)ccc1Cl
InChIKey: NUPOPPYKLMMBNH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.96, ALogP 2.58, HBA 6, HBD 4, PSA 113.68, QED 0.35
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: SFGICYDWGLAKND-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452.47, ALogP 1.92, HBA 6, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS
Measurement: Ki = 31.38 nM (pChEMBL 7.5)
Descriptors: MW 476.49, ALogP 1.92, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): C=CCc1ccc2c(c1O)C(=O)c1c(OC)cccc1C2=O
InChIKey: JPOLNUFLXGMJFN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.31, ALogP 2.9, HBA 4, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): O=C(N[C@H](CCC(=O)N1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C(=O)O)OCc1ccccc1
InChIKey: FAJPGIYJYYSVMU-MANSERQUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.5, ALogP 2.64, HBA 5, HBD 3, PSA 133.24, QED 0.56
Compound (SMILES): CCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: SGWDRFQPAPSOTL-GOTSBHOMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.6, ALogP 3.04, HBA 7, HBD 3, PSA 134.27, QED 0.27
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: KSAAUHMSLCPIEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.45, ALogP 3.43, HBA 4, HBD 1, PSA 64.09, QED 0.7
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: UJSNKTMPXQWMRP-MRXNPFEDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 483.51, ALogP 1.79, HBA 9, HBD 4, PSA 165.84, QED 0.31
Compound (SMILES): COc1ccccc1Cc1c(N)[nH]c2c(O)nc(N)nc12
InChIKey: NXYKERDBHNUSAR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was tested for the inhibitory activity against purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 285.31, ALogP 1.43, HBA 6, HBD 4, PSA 123.07, QED 0.58
Compound (SMILES): CN(Cc1ccc2nc(CO)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: ICHJJRIRWZJCEP-CQSZACIVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 474.5, ALogP 1.57, HBA 9, HBD 5, PSA 173.18, QED 0.29
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1
InChIKey: RMYZAXPSPBYHQM-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.48, ALogP 1.7, HBA 7, HBD 4, PSA 165.58, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(S(=O)(=O)NCCNCC(O)COc2cccc3c2CCC(=O)N3)ccc1Cl
InChIKey: FOWQMKFDMZCAOF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 533.03, ALogP 0.18, HBA 8, HBD 5, PSA 176.92, QED 0.25
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1
InChIKey: ZTIHTIXUCYRFEP-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 453.46, ALogP 1.31, HBA 7, HBD 4, PSA 165.58, QED 0.37
Compound (SMILES): O=C(N[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)O)OCc1ccccc1
InChIKey: PQGWPMDNUZVRHO-KGLIPLIRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme from rabbit lung
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.38, ALogP 1.22, HBA 5, HBD 3, PSA 133.24, QED 0.62
Compound (SMILES): CCCCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: SEMCWGFHMAHXMF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 324.38, ALogP 4, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): C[C@H](NC(=O)C(CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JWTLMJAUZBYAPO-QHELBMECSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.61, ALogP 3.23, HBA 3, HBD 4, PSA 122.6, QED 0.19
Compound (SMILES): CCCc1ccc2c(c1O)C(=O)c1c(OC)cccc1C2=O
InChIKey: CRPJRDSZFQFPNI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 296.32, ALogP 3.13, HBA 4, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1
InChIKey: DWVQDTBPTKHNRO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.58, ALogP 2.88, HBA 3, HBD 5, PSA 120.1, QED 0.17
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)c(C)cn2N(CCC)c1ccncc1F
InChIKey: PTXWLJMKMSWCDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 3.3-4.8
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.48, ALogP 5.05, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): O=C(NC(Cn1ccnc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: MEJYYTDFXDVQLL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.48, ALogP 4.57, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCCN4
InChIKey: HNMGASVGYNTLHB-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 405.41, ALogP 1.88, HBA 8, HBD 2, PSA 102.68, QED 0.47
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OCCN4C
InChIKey: CAHBVERBRVGKQT-QHCPKHFHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 419.44, ALogP 1.91, HBA 8, HBD 1, PSA 93.89, QED 0.47
Compound (SMILES): Cc1nc(O)c2cc(CN(CC#N)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: FPTVCEGXPUIPTK-MRXNPFEDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 483.51, ALogP 2.28, HBA 9, HBD 4, PSA 176.74, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCNCC(O)COc2cccc3ccccc23)ccc1Cl
InChIKey: PEIOQWQTVIFJQV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of [3H]dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 477.97, ALogP 1.9, HBA 6, HBD 4, PSA 130.75, QED 0.33
Compound (SMILES): C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIKey: WZPBZJONDBGPKJ-VEHQQRBSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.44, ALogP -1.17, HBA 10, HBD 4, PSA 201.58, QED 0.17
Compound (SMILES): CCN(Cc1ccc2nc(CF)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: DYTNTUQBQDDICP-OAHLLOKOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 490.51, ALogP 2.94, HBA 8, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): CN(Cc1ccc2nc(CF)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: ZPFLYNMEQLMYLY-CQSZACIVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 476.49, ALogP 2.55, HBA 8, HBD 4, PSA 152.95, QED 0.35
Compound (SMILES): COc1cccc2c1C(=O)c1c(ccc(C)c1O)C2=O
InChIKey: NGMVQANAAHWVBH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 268.27, ALogP 2.48, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cc(OC)c(OC)cc1OC
InChIKey: GOVBOZVZKBKSMK-OUKQBFOZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.66, ALogP 7.69, HBA 4, HBD 1, PSA 56.79, QED 0.17
Compound (SMILES): CN(C)c1ccc2c(c1)CCN2C(=O)Nc1cccnc1
InChIKey: CBDUBPRIZSXHOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.35, ALogP 2.74, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): CSc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: VQJYXENSGGKYBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.82, ALogP 4.05, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2cc(-c3ccccc3)c(Cl)cc21
InChIKey: GWVLAKFPEOAVDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.82, ALogP 5, HBA 2, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): C[C@H](COc1ccccc1)NC(=O)[C@H](C#N)C(C)(C)C
InChIKey: RHFCYORLEUNWBK-OCCSQVGLSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 274.36, ALogP 2.76, HBA 3, HBD 1, PSA 62.12, QED 0.9
Compound (SMILES): C[C@H](COc1ccccc1)NC(=O)[C@@H](C#N)C(C)(C)C
InChIKey: RHFCYORLEUNWBK-TZMCWYRMSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 274.36, ALogP 2.76, HBA 3, HBD 1, PSA 62.12, QED 0.9
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)N2
InChIKey: OXRMXZPSZCUNKD-OEEJHZJZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE) in rabbit lung
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 630.1, ALogP 0.14, HBA 9, HBD 6, PSA 225.3, QED 0.22
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3cc(F)c(F)cc3s2)c1
InChIKey: HWCOCJJSVWELFF-OXIVNLASSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 593.76, ALogP 8.63, HBA 5, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3cc(F)ccc3s2)c1
InChIKey: DIGAXEWBQSDRKZ-MGUPHCMFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 575.77, ALogP 8.5, HBA 5, HBD 2, PSA 70.42, QED 0.18
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCC4CCCCN4C)c(OC)cc23)c(Cl)cc1Cl
InChIKey: QSBWHISTPSABIV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human Src kinase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 501.41, ALogP 6.04, HBA 7, HBD 1, PSA 79.64, QED 0.42
Compound (SMILES): CCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIKey: VVIRFPRKWLIIJA-STQMWFEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.37, ALogP 1.26, HBA 4, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC1CC2
InChIKey: XXJYEXQZTBPUJV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1A adrenergic receptor
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): COP(=O)(O)C(N)Cc1ccccc1
InChIKey: GWWYEWPQZPLIRG-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of Leucine aminopeptidase isolated from porcine kidney.
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 215.19, ALogP 1.35, HBA 3, HBD 2, PSA 72.55, QED 0.74
Compound (SMILES): N[C@H](Cc1ccccc1)P(=O)(O)O
InChIKey: FQCNOURLMNHAQN-QMMMGPOBSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of Leucine aminopeptidase isolated from porcine kidney.
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 201.16, ALogP 0.69, HBA 2, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): Cc1nc(O)c2cc(CN(CCCO)c3cnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: HFOAUPCALHUDNA-MRXNPFEDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 503.54, ALogP 1.54, HBA 10, HBD 5, PSA 186.07, QED 0.24
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: FCDLCPWAQCPTKC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@](C)(O)C(=O)O)C(C)C
InChIKey: BSLJWMWJGPZFGR-DIQVTXTJSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 714.93, ALogP 4.86, HBA 11, HBD 4, PSA 186.12, QED 0.13
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@H](O)C1=C(C)C(=O)OC1=O)C(C)C
InChIKey: RFCWHQNNCOJYTR-MWQQWLKSSA-N
Target: Serine/threonine-protein phosphatase 2A activator (SINGLE PROTEIN), Homo sapiens
UniProt: Q15257
Assay: Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 766.97, ALogP 4.79, HBA 13, HBD 3, PSA 192.19, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIKey: SWAFCAYLJAGDHL-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.53, ALogP 2.16, HBA 6, HBD 4, PSA 145.27, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(C)cc3C)c(C#N)cnc2cc1OCC1CCN(C)CC1
InChIKey: YCFQNCQMGGRGHM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human Src kinase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.55, ALogP 5.2, HBA 6, HBD 1, PSA 70.41, QED 0.58
Compound (SMILES): COc1ccc(C)c(Nc2c(C#N)cnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1
InChIKey: YQWRDEHPSFGGHV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human Src kinase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.55, ALogP 4.9, HBA 7, HBD 1, PSA 79.64, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)C(C#N)C1CC1)[C@@H](Oc1cc(F)ccc1F)c1ccccc1
InChIKey: SWLAKWKAZNBZBM-SJRGXIAMSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 370.4, ALogP 4.14, HBA 3, HBD 1, PSA 62.12, QED 0.8
Compound (SMILES): CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1F)c1ccccc1
InChIKey: FPGLCPXACSEGED-BOOUNLCJSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 358.39, ALogP 4.14, HBA 3, HBD 1, PSA 62.12, QED 0.81
Compound (SMILES): CC(C)c1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2
InChIKey: HDBXAVYYGFJNFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.8, ALogP 4.45, HBA 2, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3cc(Cl)ccc3s2)c1
InChIKey: XTKQDRDDLFGMQC-MGUPHCMFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 592.23, ALogP 9.01, HBA 5, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CC(C)(Cc1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1)NCC(O)CON=C(C1CC1)C1CC1
InChIKey: YJNWNNYHWWXCOY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 526.72, ALogP 4.12, HBA 8, HBD 4, PSA 107.7, QED 0.17
Compound (SMILES): CSCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIKey: AOIGNBXQHAONIJ-STQMWFEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 366.44, ALogP 1.21, HBA 5, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CC(C)C(N)P(=O)(O)O
InChIKey: DGSLPJDIFKVSIB-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Compound was tested for inhibition of Leucine aminopeptidase isolated from porcine kidney; Inhibitor exhibits slow-binding behavior(k on <=1000Me-1Se-1)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 153.12, ALogP 0.1, HBA 2, HBD 3, PSA 83.55, QED 0.49
Compound (SMILES): CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ncc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: XXANSTYFSHIUSU-OAHLLOKOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 473.51, ALogP 2.17, HBA 9, HBD 4, PSA 165.84, QED 0.34
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: LVJUXRYTNUQELA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.33, ALogP 4.09, HBA 3, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
InChIKey: YDQWDHRMZQUTBA-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 270.24, ALogP 1.37, HBA 5, HBD 3, PSA 94.83, QED 0.62
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CSCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: XCJANLVRPWZEHK-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 428.51, ALogP 2.4, HBA 5, HBD 3, PSA 106.94, QED 0.56
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](COCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: BSQTWZJZKHVTTN-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.44, ALogP 1.68, HBA 5, HBD 3, PSA 116.17, QED 0.57
Compound (SMILES): CCOC(=O)[C@H](CCCCN)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: BJPLYVULVZSLCO-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.47, ALogP 1.07, HBA 6, HBD 3, PSA 121.96, QED 0.4
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2nc3c(s2)CCC3)c1
InChIKey: QOEXKMGAAOGXMD-NCJIYNIUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 547.79, ALogP 7.69, HBA 5, HBD 2, PSA 70.42, QED 0.24
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cc(Cl)c(OC)cc1OC
InChIKey: LVUOMCAEDBUQRQ-VAWYXSNFSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.08, ALogP 8.33, HBA 3, HBD 1, PSA 47.56, QED 0.18
Compound (SMILES): CNCC(O)c1cc(O)c(O)cc1F
InChIKey: DKBXREAGJFVVAP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): CNC[C@@H](O)c1cc(O)c(O)cc1F
InChIKey: DKBXREAGJFVVAP-SECBINFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki ~ 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cc(C(=O)OC)c(C)cc1C
InChIKey: RXZRSZFABUAZAP-OUKQBFOZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.67, ALogP 8.07, HBA 3, HBD 1, PSA 55.4, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)[C@]2(CCC(OC(C)C)O2)C1=O
InChIKey: SQSLSRAOGUBPKZ-ZIRBNASXSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Compound was evaluated for inhibitory effect against protein phosphatase I (PP-I)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 512.68, ALogP 5.17, HBA 8, HBD 1, PSA 108.36, QED 0.14
Compound (SMILES): N=C(N)Nc1ccc(Cl)cc1
InChIKey: ZSJNJAJDBNFVCA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 169.62, ALogP 1.65, HBA 1, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)[C@]2(O)CCC(O)O[C@]12OC
InChIKey: RHHIGCAKSVNTAH-BACQYKEXSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Compound was evaluated for inhibitory effect against protein phosphatase I (PP-I)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 502.65, ALogP 3.5, HBA 9, HBD 3, PSA 131.75, QED 0.19
Compound (SMILES): CCN(Cc1ccc2nc(C)nc(O)c2c1)c1nnc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: XKJRUIAEMMMVAC-CQSZACIVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 474.5, ALogP 1.57, HBA 10, HBD 4, PSA 178.73, QED 0.33
Compound (SMILES): CC(C)Oc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: HBXZWCJBKLPIGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.36, ALogP 4.48, HBA 3, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): Cc1cccc(NCC(O)CON=C(C2CC2)C2CC2)n1
InChIKey: RZBZPAUBGMETSI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 2.36, HBA 5, HBD 2, PSA 66.74, QED 0.57
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCN=C(N)N)c1
InChIKey: RQDNIYVNEBXRSK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.43, ALogP 1.45, HBA 4, HBD 3, PSA 119.8, QED 0.4
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCCCCN)c1
InChIKey: KGKWPFQCTDXEMN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 348.47, ALogP 3.3, HBA 4, HBD 2, PSA 81.42, QED 0.68
Compound (SMILES): COc1c(Cl)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: HVEOIUYHTANEND-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 271.62, ALogP 1.61, HBA 7, HBD 2, PSA 118.61, QED 0.63
Compound (SMILES): O=[N+]([O-])c1c(OCCCc2ccccc2)c(F)cc2nc(O)c(O)nc12
InChIKey: VNQLCFICOVVCGM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.31, ALogP 3.1, HBA 7, HBD 2, PSA 118.61, QED 0.39
Compound (SMILES): CCOc1c(F)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: HLJUIGNKTQCODP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 269.19, ALogP 1.49, HBA 7, HBD 2, PSA 118.61, QED 0.64
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2C2CCNCC2)cc1
InChIKey: FWPAVENSJPMGJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor expressed in CHO cells
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 276.38, ALogP 4.3, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CCCCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: VUQBKCRUAMCKBV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.62, ALogP 6.99, HBA 4, HBD 1, PSA 56.79, QED 0.29
Compound (SMILES): CCNCCCNCCCNCCCNCC
InChIKey: UMJJGDUYVQCBMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 244.43, ALogP 0.55, HBA 4, HBD 4, PSA 48.12, QED 0.34
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cc(C(=O)OC)c(OC)cc1OC
InChIKey: WUKITRXOUJMPPM-OUKQBFOZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.67, ALogP 7.47, HBA 5, HBD 1, PSA 73.86, QED 0.13
Compound (SMILES): C[C@@H](COc1cc(F)ccc1F)NC(=O)[C@@H](C#N)C(C)(C)C
InChIKey: QBSPHETXHGBDOW-CMPLNLGQSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 310.34, ALogP 3.03, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): C[C@H](COc1cc(F)ccc1F)NC(=O)C(C#N)C(C)(C)C
InChIKey: QBSPHETXHGBDOW-RWANSRKNSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 310.34, ALogP 3.03, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): c1ccc(CCN2CCC(c3c(-c4ccccc4)[nH]c4ccccc34)CC2)cc1
InChIKey: MONKRYYJEIHBRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.54, ALogP 6.26, HBA 1, HBD 1, PSA 19.03, QED 0.43
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NS(=O)(=O)c2cc(S(N)(=O)=O)c(N)cc2Cl)C[C@H]1C(=O)O
InChIKey: RKMJEYTZLSSVDA-BMIPRAEKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE) in rabbit lung
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 632.12, ALogP -0.03, HBA 9, HBD 6, PSA 239.29, QED 0.17
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NS(=O)(=O)c2cc3c(cc2Cl)NC=NS3(=O)=O)C[C@H]1C(=O)O
InChIKey: LKMLKKDAGAWJEW-QQDKQVRDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE) in rabbit lung
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 642.11, ALogP 0.88, HBA 9, HBD 5, PSA 211.64, QED 0.23
Compound (SMILES): Cc1nc2ccc(CN(C)c3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
InChIKey: UHXHOXHSEWLUFU-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 454.44, ALogP 0.71, HBA 8, HBD 4, PSA 178.47, QED 0.36
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccccc2)C1
InChIKey: ARQQAWGLHSVKJB-PKTZIBPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442, ALogP 4.09, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Cc1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: PSGKNQMWAGNGKK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 2.96, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): OC(CNc1ccccc1-c1ccccc1)CON=C(C1CC1)C1CC1
InChIKey: KNCNOSADGGQHIX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 4.32, HBA 4, HBD 2, PSA 53.85, QED 0.52
Compound (SMILES): CCCCOc1c(F)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: ORDIQDAXVDBJFJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 297.24, ALogP 2.27, HBA 7, HBD 2, PSA 118.61, QED 0.49
Compound (SMILES): CCSc1c(Cl)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: AEOIZSSKEQUNLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.71, ALogP 2.71, HBA 7, HBD 2, PSA 109.38, QED 0.51
Compound (SMILES): CCCCCCCCCCC(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: FQEAXLAJANPLEP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested in vitro to inhibit Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 379.54, ALogP 5.82, HBA 4, HBD 1, PSA 56.79, QED 0.41
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccccc4)c(N)c3)O[C@@H]1C2
InChIKey: OKMCSOFXEOFONY-FIBRCKFESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 503.46
Compound (SMILES): C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1
InChIKey: KFTNEILVDDUXGR-SECBINFHSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 338.18, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): C[C@H](COc1cc(F)ccc1F)NC(=O)[C@@H](C#N)C(C)(C)C
InChIKey: QBSPHETXHGBDOW-ZYHUDNBSSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 310.34, ALogP 3.03, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): C[C@H](COc1cc(F)ccc1F)NC(=O)[C@H](C#N)C(C)(C)C
InChIKey: QBSPHETXHGBDOW-PWSUYJOCSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 310.34, ALogP 3.03, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): OC(CNc1ccc(F)cc1)CON=C(C1CC1)C1CC1
InChIKey: SLAIRFMBJZDINS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.35, ALogP 2.79, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2ccc(Cl)cc21
InChIKey: LOMPSBWQXLVHJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.72, ALogP 3.33, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)N1CCc2ccc(C(F)(F)F)cc21
InChIKey: RAMPSIASZJKPKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.27, ALogP 3.7, HBA 2, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CSc1ccc2c(c1)CCN2C(=O)Nc1cccnc1
InChIKey: IRRJKRJNCNEHIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.37, ALogP 3.4, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): Cc1c(C#N)cc2nc(O)c(O)nc2c1[N+](=O)[O-]
InChIKey: BSXGSPARFQTNEN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 246.18, ALogP 1.13, HBA 7, HBD 2, PSA 133.17, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CC1
InChIKey: PEVRIEPWRNRKKM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 447.66, ALogP 7.52, HBA 4, HBD 1, PSA 56.79, QED 0.24
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccc(Cl)cc1)C(=O)N1CCCc2ccccc2C1
InChIKey: QGHLEPZBTTVHGJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532.09, ALogP 4.19, HBA 3, HBD 4, PSA 111.31, QED 0.19
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCCc2ccccc2C1
InChIKey: FIIYAKYXWRESQR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: NPY Y1-antagonistic activity in HEL cells by measuring the inhibition of porcine NPY (10 nM) stimulated increase in the intracellular [Ca2+] concentration in a FURA-assay.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 573.74, ALogP 4.74, HBA 3, HBD 4, PSA 111.31, QED 0.1
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)/C=C/c2ccc(Cl)cc2)C1
InChIKey: VEWSJWHSMIMAHF-HKGQOMTBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]mazindol binding to dopamine transporter (DAT) in rat synaptosomes
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 502.49, ALogP 5.14, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): OC(CNc1cccc(I)c1)CON=C(C1CC1)C1CC1
InChIKey: GMZATGRCGRFPLK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.26, ALogP 3.26, HBA 4, HBD 2, PSA 53.85, QED 0.4
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccccc4)cc3[N+](=O)[O-])O[C@@H]1C2
InChIKey: WRKYGZRFKXUQMM-FIBRCKFESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 533.44
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccccc4)cc3N)O[C@@H]1C2
InChIKey: GEGPKJUQKQSQAE-FIBRCKFESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.46
Compound (SMILES): CSc1cc2c(cc1I)N(C(=O)Nc1cccnc1)CC2
InChIKey: CUADVXQACYAMRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]ketanserin as radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.27, ALogP 4, HBA 3, HBD 1, PSA 45.23, QED 0.6