lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cn1nc2c(cc1=O)CCc1ccccc1-2
InChIKey: IMFDUVUCMBFABY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Tested for inhibition of bovine lens Aldose reductase (ALR2), expressed as IC50
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 256.26, ALogP 1.09, HBA 4, HBD 1, PSA 72.19, QED 0.87
Compound (SMILES): CCCC/C(=C\c1cc(C)c(O)c(C)c1)c1ccc(F)cc1
InChIKey: LFTPAJJADMUWSI-QGOAFFKASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 298.4, ALogP 5.88, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): C/C(=C\c1cc(C)c(O)c(C)c1)c1ccc(F)cc1
InChIKey: VXPAUBYOSZRWFR-DHZHZOJOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 256.32, ALogP 4.71, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1O
InChIKey: GDSADCTVCUIMDE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 246.27, ALogP 0.95, HBA 6, HBD 3, PSA 107.28, QED 0.74
Compound (SMILES): Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: FDFVLFGLUAPMGB-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 308.34, ALogP 3.26, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LKHXJJMDMFKAPD-FOWTUZBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 349.39, ALogP 2.35, HBA 5, HBD 2, PSA 87.8, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccsc1
InChIKey: INYTUGGDZCKECJ-KBPBESRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.49, ALogP 0.99, HBA 5, HBD 4, PSA 101.29, QED 0.52
Compound (SMILES): Cc1cc(Br)cc(COCC(N)C(c2ccccc2)c2ccccc2)c1
InChIKey: AOUOEYLYUIJTPB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 410.36, ALogP 5.43, HBA 2, HBD 1, PSA 35.25, QED 0.56
Compound (SMILES): NC(COCc1cc(Cl)cc(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: MDFSJQWVOCQTLX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 386.32, ALogP 5.67, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): Nc1ncc(Cc2ccc(O)cc2)c(N)n1
InChIKey: CEFCYXFPPQNRCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 216.24, ALogP 0.94, HBA 5, HBD 3, PSA 98.05, QED 0.69
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1n1ccnc1
InChIKey: MRFBVQCSZMKBFY-UBFIAYEVSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of ATRA-induced CYP26 in human MCF7 cells assessed ATRA as metabolism using [11.12-3H]-ATRA
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.51, ALogP 5.65, HBA 3, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): C[C@H]1CN(CCCC(=O)c2ccc(F)cc2)CCC1(O)c1ccccc1
InChIKey: JKXPWDUACRNDOH-LBOXEOMUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the specific binding of [3H]- spiroperidol to Dopamine receptor D2 in rat striatal membrane preparation by 50%
Measurement: IC50 = 54.71 nM (pChEMBL 7.260000228881836)
Descriptors: MW 355.45, ALogP 4.02, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1
InChIKey: CHPPBLRQTGLSBZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 302.38, ALogP 2.42, HBA 6, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): O=C(O)Cn1nc2c(c(Cc3nc4cc(C(F)(F)F)ccc4s3)c1=O)CCc1ccccc1-2
InChIKey: WDSIURMLIZMUHJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Tested for inhibition of bovine lens Aldose reductase (ALR2), expressed as IC50
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.46, ALogP 4.31, HBA 6, HBD 1, PSA 85.08, QED 0.48
Compound (SMILES): Oc1cccc2cnccc12
InChIKey: CSNXUYRHPXGSJD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2 expressed in Escherichia coli BL21(DE3) after 60 mins
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1
InChIKey: NYWXRUJDDNLNKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 288.35, ALogP 2.03, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): c1cnc(O[C@@H]2CN3CCC2C3)cn1
InChIKey: NGTMUEJIOWVWCR-YGPZHTELSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 191.23, ALogP 0.56, HBA 4, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21
InChIKey: MYKCTDWWIWGLHW-NTEUORMPSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 306.32, ALogP 2.59, HBA 4, HBD 2, PSA 84.56, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: TUCIOBMMDDOEMM-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent proliferation of human and guinea pig keratinocytes; range 7-15 uM
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCCN(C)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl.CS(=O)(=O)O
InChIKey: FPWPWCMGMXJOFM-PGCQSHBKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 347.85, ALogP 3.86, HBA 6, HBD 2, PSA 105.78, QED 0.61
Compound (SMILES): CCCN(C)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl
InChIKey: RRWJNQNCAHFPKE-GHVJWSGMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 347.85, ALogP 3.86, HBA 6, HBD 2, PSA 105.78, QED 0.61
Compound (SMILES): CCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: KORHZHYZBJNYPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.51, ALogP 3.99, HBA 7, HBD 2, PSA 105.51, QED 0.53
Compound (SMILES): C=C(C)c1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: KRRCOZZNVSJYJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 300.36, ALogP 2.28, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC
InChIKey: HRZQMMXCASMDBP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 306.39, ALogP 1.97, HBA 7, HBD 2, PSA 96.28, QED 0.82
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)C(F)(F)F
InChIKey: NWSWANFQYXALDR-UWVGGRQHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.36, ALogP 0.18, HBA 4, HBD 4, PSA 101.29, QED 0.52
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1cccs1
InChIKey: XVLBOSGYEHDGOE-STQMWFEESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 377.49, ALogP 0.99, HBA 5, HBD 4, PSA 101.29, QED 0.52
Compound (SMILES): COc1cccc2sc(C3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)CC3)cc12
InChIKey: SYWVBRYJGFTBHV-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 450.6, ALogP 5.32, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CN1CCCC2c3cc(O)ccc3CCC21
InChIKey: MSOIKWXYXSTUTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 217.31, ALogP 2.52, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): CN1CCCC2c3cccc(O)c3CCC21
InChIKey: DGCMNMVRIBXKGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 217.31, ALogP 2.52, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(NC(C)=O)CC3)[nH]c2n(CCC)c1=O
InChIKey: LCVFOTNHCZQVPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.47, ALogP 1.87, HBA 6, HBD 2, PSA 101.78, QED 0.8
Compound (SMILES): CN1C(=S)CC[C@@]2(C)C1=CCc1cc(Cl)ccc12
InChIKey: XRVTUFOCRSEAKQ-OAHLLOKOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type I
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.82, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UQCBETKZZMKPMY-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.42, ALogP 3.3, HBA 7, HBD 3, PSA 134.32, QED 0.33
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PNPVAJCOFSBWBY-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 545.42, ALogP 3.3, HBA 7, HBD 3, PSA 134.32, QED 0.34
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3ccc(F)cc3s2)CC1
InChIKey: YXCWXVXALVIDQG-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9.31 nM (pChEMBL 8.029999732971191)
Descriptors: MW 424.54, ALogP 5.14, HBA 4, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3cc(F)ccc3s2)CC1
InChIKey: FNTCSTKZNRZIQQ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 424.54, ALogP 5.14, HBA 4, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3c(F)cccc3s2)CC1
InChIKey: PGLKHSLOMTWKLM-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.79 nM (pChEMBL 8.170000076293945)
Descriptors: MW 424.54, ALogP 5.14, HBA 4, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): CCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
InChIKey: MYVYNJHLRFIDBV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angiotensin II (AII) receptor at 10e-7 M
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 440.46, ALogP 4.77, HBA 7, HBD 2, PSA 114.27, QED 0.39
Compound (SMILES): CCCN1CCC[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: LGRLJXCJYMYBLM-GDBMZVCRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCn1c(=O)c2nc(C3CC3)[nH]c2n(CCC)c1=O
InChIKey: MQNGKZXCIMDJDW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat whole brain homogenate
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 276.34, ALogP 1.58, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): CCCn1c(=O)c2nc(N3CCCCC3)[nH]c2n(CCC)c1=O
InChIKey: WOPQNXWWFKTQJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 319.41, ALogP 1.7, HBA 6, HBD 1, PSA 75.92, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZSBRNRUKTSJMDS-KBPBESRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.43, ALogP 0.12, HBA 4, HBD 5, PSA 117.08, QED 0.46
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YKFJRHPAYFCCSS-WMKNKADMSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 569.46, ALogP 3.15, HBA 7, HBD 3, PSA 134.32, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(N)CC3)[nH]c2n(CCC)c1=O
InChIKey: RDCNVAZBPBRDCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.44, ALogP 1.69, HBA 6, HBD 2, PSA 98.7, QED 0.87
Compound (SMILES): Cc1c(C2CCN(C[C@H](O)COc3cccc4[nH]ccc34)CC2)sc2ccc(F)cc12
InChIKey: IIIYSHZFBXJZLJ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 438.57, ALogP 5.45, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3C(=O)O)[nH]c2n(CCC)c1=O
InChIKey: SNLPCMKKVDHGMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.06, HBA 6, HBD 2, PSA 109.98, QED 0.82
Compound (SMILES): C/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ACKYJUCEEPBWJV-MSWATVTMSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 541.4, ALogP 2.37, HBA 7, HBD 3, PSA 134.32, QED 0.36
Compound (SMILES): Cc1cc(C)cc(COCC(NC=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: NUQVMEYMKHQGHQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.5, ALogP 4.77, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C
InChIKey: QBQMXWZTRRWPGK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 303.37, ALogP 1.32, HBA 7, HBD 2, PSA 99.52, QED 0.86
Compound (SMILES): CCC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RHJZRYHUIOAIPC-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 555.43, ALogP 2.76, HBA 7, HBD 3, PSA 134.32, QED 0.32
Compound (SMILES): C/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HPSQELPNVYWIJX-CMBLOLPWSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 531.4, ALogP 2.91, HBA 7, HBD 3, PSA 134.32, QED 0.37
Compound (SMILES): O=C(CCCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: GOPOBAVSYNADGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the specific binding of [3H]- spiroperidol to Dopamine receptor D2 in rat striatal membrane preparation by 50%
Measurement: IC50 = 69.91 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.43, ALogP 4.67, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cc1cc2cc(NC(=O)Nc3ccnc4ccccc34)ccc2n1C
InChIKey: WFPQOQLMQFSECW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against 5-hydroxytryptamine 2B receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 330.39, ALogP 4.68, HBA 3, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1
InChIKey: CANOJKGQDCJDOX-VZUCSPMQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 297.27, ALogP 2.3, HBA 6, HBD 4, PSA 121.78, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-PSCZMIBCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): CCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
InChIKey: NNQCEZGVRHRMQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angiotensin II (AII) receptor at 10e-7 M
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 454.49, ALogP 5.16, HBA 7, HBD 2, PSA 114.27, QED 0.35
Compound (SMILES): CSc1ccc(Oc2c(C)cc(-n3ncc(=O)[nH]c3=O)cc2C)cc1C
InChIKey: QYHBCLAFOBTOAT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.45, ALogP 3.36, HBA 6, HBD 1, PSA 76.98, QED 0.71
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccncc1
InChIKey: GSXJUGVSYFOKBS-GJZGRUSLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 372.45, ALogP 0.32, HBA 5, HBD 4, PSA 114.18, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2n(CCC)c1=O
InChIKey: WCTROWWKIKVJMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.5, ALogP 3.17, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3ccc(Cl)cc3s2)CC1
InChIKey: VIXFISWNURSZBU-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 441, ALogP 5.66, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): NNC(N)NCCCC(N)C(=O)O
InChIKey: HZCIHNGXBUXRHZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Compound was tested for its inhibitory activity against endothelial NO2- synthesis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 191.24, ALogP -2.53, HBA 6, HBD 6, PSA 139.42, QED 0.11
Compound (SMILES): CCC(=O)OC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: QFVVDDZBNJYTKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the specific binding of [3H]- spiroperidol to Dopamine receptor D2 in rat striatal membrane preparation by 50%
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.39, ALogP 3.21, HBA 4, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1Cl
InChIKey: NJPHTBIXEKQNKZ-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.73, ALogP 3.3, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CC(C)=CC(=O)O[C@@H](CO)COC(=O)C=C(C(C)C)C(C)C
InChIKey: LGDVAJMMQSPBGB-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 312.41, ALogP 2.64, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC
InChIKey: FWGBYLOVKFIONM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 284.41, ALogP 2.92, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): COc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
InChIKey: YWPWTUFGPHTUPP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angiotensin II (AII) receptor at 10e-7 M
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.43, ALogP 4.21, HBA 8, HBD 2, PSA 123.5, QED 0.4
Compound (SMILES): COc1ccc2c(C)c(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc2c1
InChIKey: ISNFWPAGLJOWPI-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.07 nM (pChEMBL 8.220000267028809)
Descriptors: MW 450.6, ALogP 5.32, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CCC(c4cc5cc(Cl)ccc5s4)CC3)cccc2[nH]1
InChIKey: QLOLEBNBLJTPIF-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin [5-HT] reuptake site labeled with [3H]paroxetine as radioligand
Measurement: Ki = 60.63 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.02, ALogP 5.96, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(C3CC3C)[nH]c2n(CCC)c1=O
InChIKey: LXEBSVWTCDCJOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 290.37, ALogP 1.83, HBA 5, HBD 1, PSA 72.68, QED 0.91
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3cc(Cl)ccc3s2)CC1
InChIKey: XMUUFPCCGUSKJS-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 441, ALogP 5.66, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CCSSCC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VUJKZLLQFJUYIG-VZQVFHNMSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1022.22
Compound (SMILES): C[C@]12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)F
InChIKey: KUAIWVAYBRZSER-FOIPXRHGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63449
Assay: Inhibition of [3H]R5020 binding to cytosolic progesterone receptor (PRc) of rat uterus
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 340.38, ALogP 4.49, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)F
InChIKey: QDKAVLCMWMWTJI-FOIPXRHGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63449
Assay: Inhibition of [3H]R5020 binding to cytosolic progesterone receptor (PRc) of rat uterus
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 338.37, ALogP 4.26, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1
InChIKey: GWCNJMUSWLTSCW-SFQUDFHCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of Alpha-1 adrenergic receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 3.14, HBA 4, HBD 3, PSA 93.35, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIKey: ZZQHNBGRWRQWFI-XNTDXEJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor (EGFR)
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 308.34, ALogP 2.36, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): CC(C)C(=CC(=O)OC[C@H](CO)OC(=O)C=C(C(C)C)C(C)C)C(C)C
InChIKey: FVPQUMQNPLVYQV-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 368.51, ALogP 3.91, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-LYTIHPTOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human muscarine receptor (hM1) cloned in CHO cells
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
InChIKey: JCLFWXXMGHFTNM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angiotensin II (AII) receptor at 10e-7 M
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 458.5, ALogP 4.93, HBA 8, HBD 2, PSA 114.27, QED 0.34
Compound (SMILES): COCCOc1c(Cc2cnc(N)nc2N)ccc(OC)c1OC
InChIKey: KNHFUWHTFGTAAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 334.38, ALogP 1.27, HBA 8, HBD 2, PSA 114.74, QED 0.69
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OCc1ccccc1
InChIKey: XARRNBRDTOCYPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): CCC(=O)OC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)C[C@H]1C
InChIKey: REXOMGWVBIKJKZ-OEPVSBQMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the specific binding of [3H]- spiroperidol to Dopamine receptor D2 in rat striatal membrane preparation by 50%
Measurement: IC50 = 46.94 nM (pChEMBL 7.329999923706055)
Descriptors: MW 411.52, ALogP 4.98, HBA 4, HBD 0, PSA 46.61, QED 0.45
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: ZMYPWDDPVIUWHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.18, ALogP 1.35, HBA 5, HBD 1, PSA 119.82, QED 0.34
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CCC(c4cc5ccc(F)cc5s4)CC3)cccc2[nH]1
InChIKey: BAWIIQXSRNFJHB-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 15.35 nM (pChEMBL 7.809999942779541)
Descriptors: MW 438.57, ALogP 5.45, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): CN(Cc1ccncc1)c1ccc2c3c(cccc13)C(N)=N2
InChIKey: HYJQLWHIPFIAEG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory effect against Escherichia coli thymidylate synthase
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 288.35, ALogP 3.22, HBA 4, HBD 1, PSA 54.51, QED 0.8
Compound (SMILES): CC(C)C(=CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C)C(C)C
InChIKey: JLTZLRHEIAWUHD-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 370.53, ALogP 3.99, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): C[C@@H]1CN(CCCC(=O)c2ccc(F)cc2)CCC1(O)c1ccccc1
InChIKey: JKXPWDUACRNDOH-PLEWWHCXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the specific binding of [3H]- spiroperidol to Dopamine receptor D2 in rat striatal membrane preparation by 50%
Measurement: IC50 = 80.18 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.45, ALogP 4.02, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)CC(=O)O[C@@H](CO)COC(=O)C=C(C(C)C)C(C)C
InChIKey: VWFCLQBMHWKMJK-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 314.42, ALogP 2.72, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4ccccc34)cc2o1
InChIKey: LJELORUYGJCWMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against 5-hydroxytryptamine 2B receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.34, ALogP 4.33, HBA 4, HBD 2, PSA 80.05, QED 0.58
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CCC(c4cc5cc(F)ccc5s4)CC3)cccc2[nH]1
InChIKey: WPCKJGIJFBQUPQ-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 438.57, ALogP 5.45, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC(NC(C)=O)C3)[nH]c2n(CCC)c1=O
InChIKey: FSCXKBRAKDVTOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.47, ALogP 1.87, HBA 6, HBD 2, PSA 101.78, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC(N)C3)[nH]c2n(CCC)c1=O
InChIKey: UJIBBITWRBXXCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.44, ALogP 1.69, HBA 6, HBD 2, PSA 98.7, QED 0.87
Compound (SMILES): NC(COCc1cc(Br)cc(Br)c1)C(c1ccccc1)c1ccccc1
InChIKey: PKOMOAICWKDSFD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 475.22, ALogP 5.89, HBA 2, HBD 1, PSA 35.25, QED 0.46
Compound (SMILES): CN1CCN(c2nc(-c3ccco3)cc(-c3cccs3)n2)CC1
InChIKey: MQRSAZAKLDEKCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity for 5-hydroxytryptamine 2A receptor in rat brain cortex by ability to displace [3H]ketanserin
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 326.43, ALogP 3.22, HBA 6, HBD 0, PSA 45.4, QED 0.74
Compound (SMILES): CN1CCN(c2nc(-c3ccsc3)cc(-c3cccs3)n2)CC1
InChIKey: LTAXYRNNPCTBJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity for 5-hydroxytryptamine 2A receptor in rat brain cortex by ability to displace [3H]ketanserin
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 342.49, ALogP 3.69, HBA 6, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(Cl)nc(N3CCN(C)CC3)n2)cc1
InChIKey: YNYKGQQIUNZMTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity for 5-hydroxytryptamine 2A receptor in rat brain cortex by ability to displace [3H]ketanserin
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 302.81, ALogP 2.86, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): N#CC(C#N)=C1CCc2cc(O)c(O)cc21
InChIKey: CDYLNUVNFDZTEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 212.21, ALogP 1.84, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): CCC(=O)OC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: HNNSFIPBXBSBPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the specific binding of [3H]- spiroperidol to Dopamine receptor D2 in rat striatal membrane preparation by 50%
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 397.49, ALogP 4.73, HBA 4, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccccc21
InChIKey: IXRCJYBQPZJHRZ-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 195.18, ALogP 1.44, HBA 3, HBD 1, PSA 76.68, QED 0.5
Compound (SMILES): COc1cc2c(cc1O)NC(=O)C2=C(C#N)C#N
InChIKey: MAEZWIJGAMCORN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 241.21, ALogP 1.15, HBA 5, HBD 2, PSA 106.14, QED 0.57
Compound (SMILES): CN(Cc1ccnc(CO)c1)c1ccc2c3c(cccc13)C(N)=N2
InChIKey: SFUFTYNMNIMJBH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 318.38, ALogP 2.71, HBA 5, HBD 2, PSA 74.74, QED 0.78
Compound (SMILES): CN1CC(c2ccc(/N=N/c3ccccc3)cc2)CCC1=O
InChIKey: GUDNFCRTZUCEOP-FMQUCBEESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type I
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.37, ALogP 4.44, HBA 3, HBD 0, PSA 45.03, QED 0.77
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: FMPNFDSPHNUFOS-HAHRSARXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human muscarine receptor (hM1) cloned in CHO cells
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-YOASDKSVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human muscarine receptor (hM1) cloned in CHO cells
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: FMPNFDSPHNUFOS-YOUYAXGRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human muscarine receptor (hM1) cloned in CHO cells
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
InChIKey: XITHKDUQJMGBFZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angiotensin II (AII) receptor at 10e-7 M
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.49, ALogP 4.99, HBA 8, HBD 2, PSA 123.5, QED 0.32
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@H]43)C1CC[C@@]2(O)C(F)(F)F
InChIKey: JKIHSRJVVBRFBB-FENNALGTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63449
Assay: Inhibition of [3H]R5020 binding to cytosolic progesterone receptor (PRc) of rat uterus
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 342.4, ALogP 4.42, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2OC)cc1O
InChIKey: NKDLSUHQYRACEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 545.54, ALogP 5.09, HBA 10, HBD 2, PSA 121.75, QED 0.28
Compound (SMILES): CC(C)CC(=O)OC[C@H](CO)OC(=O)CC(C)C
InChIKey: JIPGBMOUHOPULY-NSHDSACASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.33, ALogP 1.53, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: POCZBHBFCIWCCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 499.48, ALogP 5.16, HBA 9, HBD 3, PSA 123, QED 0.28
Compound (SMILES): CC(C)=CC(=O)OC[C@H](CO)OC(=O)C=C(C(C)C)C(C)C
InChIKey: FOQUFWLSTRWRNU-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 312.41, ALogP 2.64, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1/C=C1\N=C(c2ccc(Br)cc2)OC1=O
InChIKey: TWDDTXZAUZINQX-IVESEMPJSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 527.38, ALogP 1.98, HBA 7, HBD 3, PSA 134.32, QED 0.37
Compound (SMILES): CCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
InChIKey: NHPIMBXSLCZMKF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angiotensin II (AII) receptor at 10e-7 M
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 455.47, ALogP 4.64, HBA 8, HBD 3, PSA 126.3, QED 0.32
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(NC(C)=O)c1CO
InChIKey: FGMLPHRAADCMBM-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 315.38, ALogP 1.24, HBA 6, HBD 4, PSA 127.15, QED 0.66
Compound (SMILES): CNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
InChIKey: WFJHFWZQMPSBNU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125 I]-AII (0.2 nM) from bovine adrenal cortical membrane angiotensin II (AII) receptor at 10e-7 M
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 441.45, ALogP 4.25, HBA 8, HBD 3, PSA 126.3, QED 0.36
Compound (SMILES): CN1CCN(c2nccc(-n3ccnc3)n2)CC1
InChIKey: SJXASEQOEUUBFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity for 5-hydroxytryptamine 2A receptor in rat brain cortex by ability to displace [3H]ketanserin
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 244.3, ALogP 0.41, HBA 6, HBD 0, PSA 50.08, QED 0.77
Compound (SMILES): N=C(N)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1CO
InChIKey: JKEFEWCCNRASGF-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity against H1N9 Influenza A Neuraminidase.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.3, ALogP 0.18, HBA 4, HBD 5, PSA 139.74, QED 0.4
Compound (SMILES): CNC1=Nc2ccc(N(C)Cc3ccnnc3)c3cccc1c23
InChIKey: CNDQKNWPXPSTGA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect against recombinant human thymidylate synthase
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 303.37, ALogP 2.88, HBA 5, HBD 1, PSA 53.41, QED 0.81
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(C)=O
InChIKey: PWTCCMJTPHCGMS-NEQMZLFVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.58, ALogP 5.49, HBA 5, HBD 1, PSA 72.83, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1Cl
InChIKey: CKLLFJCTJGJATM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity against 5-hydroxytryptamine 2B receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.77, ALogP 4.54, HBA 3, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): N#CC(C#N)=Cc1ccc2[nH]ccc2c1
InChIKey: WXKRFPWLMFBHAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP 2.6, HBA 2, HBD 1, PSA 63.37, QED 0.71