lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCCCCCCCNCCCCCCNCc1ccccc1C
InChIKey: FDUJRPHRXBQMMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 651.08, ALogP 9.86, HBA 5, HBD 4, PSA 57.35, QED 0.06
Compound (SMILES): O=C1Cc2cccc(c2)OCCCCNCCN1
InChIKey: JTNGRHGAYNNHRA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested in vitro for binding affinity against mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 1.11, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): N=C(N)c1cccc(CC(NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)c1
InChIKey: GOBFKUOZUDEDMD-VNBODJOOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 622.75, ALogP 3.33, HBA 7, HBD 3, PSA 149.55, QED 0.14
Compound (SMILES): Cn1c(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)nc2ccccc21
InChIKey: AWCMDTMSPRXSSZ-RWPDHJIBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 = 18680 nM (pChEMBL 4.730000019073486)
Descriptors: MW 619.73, ALogP 2.6, HBA 7, HBD 3, PSA 154.48, QED 0.14
Compound (SMILES): COc1ccccc1CN(C)CCCCCCNCCCCCCCCNCCCCCCN(C)Cc1ccccc1OC
InChIKey: COJNXXNQJHVLHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 610.97, ALogP 7.91, HBA 6, HBD 2, PSA 49, QED 0.09
Compound (SMILES): c1cncc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2cccnc2)c1
InChIKey: NGSWBKMVOVXLSX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 524.84, ALogP 6, HBA 6, HBD 4, PSA 73.9, QED 0.11
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H](C(C)CCCCC#N)CC[C@]12C
InChIKey: HBOGBIAZEPOTOR-ICCWTQBXSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.68, ALogP 7.7, HBA 2, HBD 1, PSA 61.09, QED 0.33
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C(CO)Cc1ccc(O)cc1
InChIKey: ATRMIGVAAPIRJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 360.42, ALogP 3.16, HBA 6, HBD 3, PSA 97.19, QED 0.51
Compound (SMILES): CC1(C)OC[C@@H]2O[C@@]3(C(=O)NS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: GBQAIAULXOPTMN-FLNNQWSLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned carbonic anhydrase II (hCA II)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 352.37, ALogP -1.3, HBA 8, HBD 2, PSA 135.41, QED 0.63
Compound (SMILES): CC1(C)O[C@@H]2O[C@@H](COS(N)(=O)=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: QJGSPKFACUOMJQ-MBXMOIHESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase isolated from bovine lung microsome (bCA IV)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): COc1ccc(CC(CO)n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1
InChIKey: ZOROFBCOYYIWNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 404.47, ALogP 3.47, HBA 7, HBD 2, PSA 95.42, QED 0.49
Compound (SMILES): O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: OUBCNLGXQFSTLU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32755
Assay: Inhibition of Wistar rat liver HPPD using 4-Hydroxyphenylpyruvate as substrate assessed as reduction in oxygen consumption preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.23, ALogP 2.73, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: UCMGNZDFXFVZPC-ACRUOGEOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.65, ALogP 1.77, HBA 7, HBD 2, PSA 125.7, QED 0.35
Compound (SMILES): CC(C)N(C(C)C)S(N)(=O)=O
InChIKey: ANZYZQPWDHQGHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 180.27, ALogP 0.31, HBA 2, HBD 1, PSA 63.4, QED 0.68
Compound (SMILES): CC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)[C@@H]1Sc1nnnn1C.[Na+]
InChIKey: XUKLUSYAIPNTDC-YXHBKFBWSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: The compound was evaluated for inhibition against Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 434.46, ALogP 0.06, HBA 10, HBD 1, PSA 148.24, QED 0.52
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4cccnc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OHSQUTOUXRPUSB-GDTQQENISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: FUZBDAGWGHASHR-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 415.92, ALogP 3.56, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: QBCMSAVCLXLVLP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(O)c(O)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: DRUCSFHPUMZHFZ-SNAWJCMRSA-N
Target: Tyrosine 3-monooxygenase (SINGLE PROTEIN), Bos taurus
UniProt: P17289
Assay: Inhibitory activity against the tyrosine hydroxylase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.33, ALogP 2.93, HBA 8, HBD 2, PSA 128.36, QED 0.25
Compound (SMILES): CC(C)CN(CC(C)C)S(N)(=O)=O
InChIKey: UEJUDXAOVYNHFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 208.33, ALogP 0.8, HBA 2, HBD 1, PSA 63.4, QED 0.73
Compound (SMILES): NS(=O)(=O)NCc1ccccc1
InChIKey: SYKLNLIUTCAYCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 186.24, ALogP -0.02, HBA 2, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): Cc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(C)o2)o1
InChIKey: GECJOPJJDDNQIZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 530.84, ALogP 7.01, HBA 6, HBD 4, PSA 74.4, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: CZFUQQWFYLBPHH-NVGHRBPBSA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for the inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor in pancreatic membranes of guinea-pig
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1090.27
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: GOWRJXXUELPHCD-VOTSOKGWSA-N
Target: Tyrosine 3-monooxygenase (SINGLE PROTEIN), Bos taurus
UniProt: P17289
Assay: Inhibitory activity against the tyrosine hydroxylase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): c1ccc2c(c1)CCC1C(c3cc[nH]n3)C21
InChIKey: FIORVGNTSODCHF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 210.28, ALogP 2.85, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): O=C1c2ccccc2CCC1C(O)c1cccnn1
InChIKey: ROULODVOSXNBOK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.96, HBA 4, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): NS(=O)(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: YCWVJWVGWHKPSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 230.33, ALogP 0.6, HBA 2, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): c1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccccn2)nc1
InChIKey: CTRJFYWVXCUZNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 524.84, ALogP 6, HBA 6, HBD 4, PSA 73.9, QED 0.11
Compound (SMILES): COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: PCPQHGBAGOWPLH-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 429.95, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CCC[C@@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-RTBURBONSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: WVDFBNIWZBEDNH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro binding activity against opioid receptor kappa using [3H]EKC) as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 2.73, HBA 6, HBD 0, PSA 87.23, QED 0.46
Compound (SMILES): Cc1cc(OCc2cccc(C(=N)N)c2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: DMBCCNDGMOUHHB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for inhibition of Coagulation factor X
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 430.91, ALogP 4.28, HBA 5, HBD 2, PSA 102.47, QED 0.33
Compound (SMILES): Cc1cc(OC[C@H]2CC[C@H](C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: FIMQWVGQCTVGKN-WKILWMFISA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibition of Serine protease chymotrypsin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 436.96, ALogP 4.54, HBA 5, HBD 2, PSA 102.47, QED 0.38
Compound (SMILES): CN(C)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: NCXFVQVUXTYYEG-SZHYKVQFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for the inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor in pancreatic membranes of guinea-pig
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 776.89, ALogP 4.39, HBA 7, HBD 6, PSA 199.03, QED 0.09
Compound (SMILES): O=C1c2ccccc2CCC1C(O)c1ccncn1
InChIKey: QSUQBHJIRSEQES-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.96, HBA 4, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C1c2ccccc2CCC1C(O)c1ccnnc1
InChIKey: HEXXQXPBBNSYQW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.96, HBA 4, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OTYDFPFVGLWURZ-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in guinea pig cortical membranes
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 481.52, ALogP 2.77, HBA 7, HBD 4, PSA 140.29, QED 0.33
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: BXVUQKOBEMWXPX-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in guinea pig cortical membranes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 473.54, ALogP 3.44, HBA 7, HBD 4, PSA 140.29, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2C1CCC1
InChIKey: KAUYVUREAPHUSF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 280.33, ALogP 3.11, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCC1
InChIKey: OVPLBDSXFCRGJY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 264.33, ALogP 3.41, HBA 4, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: WXNCETJKYPKTDT-RQZCQDPDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.3, ALogP 2.73, HBA 6, HBD 3, PSA 99.35, QED 0.46
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CC(N)=O)C3)c3ncnc(N)c23)c1
InChIKey: SRVDBASMNUCPHD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.43, ALogP 1.42, HBA 7, HBD 2, PSA 112.29, QED 0.71
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)C1
InChIKey: IUHCHNLQYCBXNR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.44, ALogP 2.11, HBA 8, HBD 1, PSA 95.5, QED 0.68
Compound (SMILES): NC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: UUEYTEZBJWMVIQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.4, ALogP 1.12, HBA 7, HBD 3, PSA 123.29, QED 0.65
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: NMCRRFLWJZUPRE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.41, ALogP 1.81, HBA 8, HBD 2, PSA 106.5, QED 0.68
Compound (SMILES): O=C1/C(=C/c2ccsc2)CCc2ccccc21
InChIKey: JCQSAWCIZPUUBS-UKTHLTGXSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 240.33, ALogP 3.96, HBA 2, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccnnc2)CCc2ccccc21
InChIKey: LZNWFUMFLATCSO-UKTHLTGXSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.69, HBA 3, HBD 0, PSA 42.85, QED 0.71
Compound (SMILES): CNC(=O)[C@H](CCCNC(=O)N1CCOCC1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: KZEKPHQHOHAGJZ-ZYLNGJIFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 521.62, ALogP -0.07, HBA 7, HBD 6, PSA 169.33, QED 0.12
Compound (SMILES): CC(C)(C)ONC(=O)Cc1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: IFJXWLXWSMULBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 360.41, ALogP 2.8, HBA 6, HBD 5, PSA 111.05, QED 0.4
Compound (SMILES): CCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: ZHIYCKDBZCXAQL-UHFFFAOYSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Binding affinity to human BADAN labeled cardiac troponin C expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant in presence of Ca2+ by fluorescence based spectra analysis
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 321.51, ALogP 3.59, HBA 3, HBD 3, PSA 66.48, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)CCc1ccccc1
InChIKey: GZNVLWNQTMXRBR-QJYIQOTESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro binding affinity against Cholecystokinin type B receptor in guinea pig brain membranes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1063.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NC(Cc1ccccc1)Cc1ccccc1
InChIKey: YTBOSCPDDVWIOE-LLDGRJDDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro binding affinity against Cholecystokinin type B receptor in guinea pig brain membranes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1139.34
Compound (SMILES): Cc1cc(OCCCCCC(=N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: AVXDUHUHMVBZAQ-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibition of Serine protease chymotrypsin
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.92, ALogP 4.29, HBA 5, HBD 2, PSA 102.47, QED 0.26
Compound (SMILES): c1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccccc2)cc1
InChIKey: BTBQFAQETBWIOC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 522.87, ALogP 7.21, HBA 4, HBD 4, PSA 48.12, QED 0.09
Compound (SMILES): O=C1/C(=C/c2cccnn2)CCc2ccccc21
InChIKey: QPJAJZLWZJXVSQ-ZRDIBKRKSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 236.27, ALogP 2.69, HBA 3, HBD 0, PSA 42.85, QED 0.71
Compound (SMILES): CNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: SJPBXYWXFIQQJH-XHNVNVPESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.62, ALogP 1.42, HBA 7, HBD 6, PSA 166.09, QED 0.13
Compound (SMILES): CNC(=O)[C@H](CCCNS(=O)(=O)N(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: JYIVEWZWGSXEIG-NPPFBWRTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 515.63, ALogP -0.71, HBA 7, HBD 6, PSA 177.17, QED 0.1
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CUGYBEVFMLOOBH-DVNBGNEZSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibitory concentration against human DNA polymerase alpha incubated with 0.05 units
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.72, ALogP 7.58, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): C=C1C(COC(C)=O)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIKey: AJHPEZRVZIKSOA-HAWLGTGDSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: The compound was evaluated for inhibition against Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 99200 nM (pChEMBL 4)
Descriptors: MW 390.37, ALogP 0.48, HBA 7, HBD 1, PSA 130.94, QED 0.45
Compound (SMILES): O=C(Oc1cccc2ccccc12)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: OWGPFTZCQJRALJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 401.42, ALogP 4.79, HBA 6, HBD 4, PSA 99.02, QED 0.22
Compound (SMILES): CCCCNS(N)(=O)=O
InChIKey: SYIVDRTWCRQIBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 152.22, ALogP -0.42, HBA 2, HBD 2, PSA 72.19, QED 0.54
Compound (SMILES): c1ccc(C2=NCC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: BJWYIHWMKMZYRS-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to displace [3H]spiperone from the cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.93
Compound (SMILES): COc1ccc(Br)cc1C1=NCC[C@H](CN2CCN(c3ccccc3)CC2)N1
InChIKey: RVBVZFLMCDGFOZ-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D2 long in CHO cells
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 443.39, ALogP 3.39, HBA 5, HBD 1, PSA 40.1, QED 0.77
Compound (SMILES): C=C1C(C)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIKey: GEHPKXPFFMXESA-CWRTUWGJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: The compound was evaluated for inhibition against Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 91100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 1, PSA 104.64, QED 0.64
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: CTVPMDSEKDRELN-ZEQRLZLVSA-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 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 605.6, ALogP 1.68, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): COc1cccc(-c2cn(C3CCCC3)c3ncnc(N)c23)c1
InChIKey: JOEZGPVMIDNCJZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 308.39, ALogP 3.8, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): COc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1
InChIKey: BRUSFAZPHIPJRR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.39, ALogP 3.8, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HSPTWXGPKMKONJ-LJWNLINESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was tested for its inhibitory activity in pancreatic cholecystokinin type A receptor in guinea pig
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 678.79, ALogP 2.45, HBA 7, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(CCCCCCCCCCN)CC1)c1ccccc1NC2=O
InChIKey: VUKZVSLUNFUKDS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibitory constant by the inhibition of [3H]N-methylscopolamine (NMS) binding to Muscarinic acetylcholine receptor M2 of rat heart
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 511.74, ALogP 4.98, HBA 6, HBD 2, PSA 81.91, QED 0.39
Compound (SMILES): CCC(=O)C1C(c2ccc(I)c(Cl)c2)CC2CCC1N2C
InChIKey: RDOXVARXZHCHTF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 417.72, ALogP 4.49, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=c1c(Cl)c(-c2nn[nH]n2)oc2ccccc12
InChIKey: LPKGQHBYVFYNTI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Sepharose 4B column at day 1
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 248.63, ALogP 1.63, HBA 5, HBD 1, PSA 84.67, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
InChIKey: DDFLFKTXUWPNMV-VZZOBAOTSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal 6xhis-tagged ARTD6 (873 to 1161) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 537.54, ALogP -1.95, HBA 12, HBD 5, PSA 201.06, QED 0.24
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2C1CCCC1
InChIKey: PXGNDOOTUBVRMA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): CCC(=O)C1C(c2ccc(-c3cccn3C)cc2)CC2CCC1N2C/C=C/I
InChIKey: ZOWRKNBGNIPNFB-WLRTZDKTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 488.41, ALogP 5.56, HBA 3, HBD 0, PSA 25.24, QED 0.5
Compound (SMILES): C[C@H]1C2Cc3cc4c(cc3[C@@]1(C)CCN2CC1CC1)[nH]c1ccccc14
InChIKey: KOODECODLWKEAK-BERSIMOUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 344.5, ALogP 5.26, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3cc4cc[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FNKKDOCWGPFFMB-RIHNOLBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 294.44, ALogP 4.1, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): O=C(OCc1ccccc1)c1cc(=O)c2ccc(O)cc2o1
InChIKey: NUYRHCGZMCNGBW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase (HPAR)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 296.28, ALogP 2.86, HBA 5, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2
InChIKey: XSCLLXQHZKNMDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 369.25, ALogP 3.49, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(CC(CO)n2cc(-c3cccc(O)c3)c3c(N)ncnc32)cc1
InChIKey: RLICCWOKSVSSOF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.44, ALogP 3.17, HBA 7, HBD 3, PSA 106.42, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C1=NCCO1
InChIKey: VRPSNECULJISJO-ACRUOGEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 500.6, ALogP 2.07, HBA 7, HBD 2, PSA 126.4, QED 0.51
Compound (SMILES): O=C(O)c1ccc2nc3cc(O)ccc3c(=O)n2c1
InChIKey: UXWVQJJCKMIRCB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Sepharose 4B column at day 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.22, ALogP 1.25, HBA 5, HBD 2, PSA 91.9, QED 0.64
Compound (SMILES): COc1cccc(-c2cn(C3CC(CO)C3)c3ncnc(N)c23)c1
InChIKey: CAHQAXRCSXNZRF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.38, ALogP 2.63, HBA 6, HBD 2, PSA 86.19, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CC(O)C1
InChIKey: PTOVCSIEMQUGPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.33, ALogP 2.38, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCC(O)C1
InChIKey: VISDQUKQUGPQNV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.36, ALogP 2.77, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCC1
InChIKey: ZUMNLSFJINJANM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 280.33, ALogP 3.11, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(/C=C(/C)I)cc1)N2
InChIKey: FMZWUJWDVRSFBN-BENRWUELSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 409.31, ALogP 4.69, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1cc(OCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: GIGFMFHIEVBJAV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for inhibition of Coagulation factor X
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 430.91, ALogP 4.28, HBA 5, HBD 2, PSA 102.47, QED 0.33
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: YXTIUUVICVMNIF-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in guinea pig cortical membranes
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 467.49, ALogP 2.9, HBA 7, HBD 4, PSA 140.29, QED 0.36
Compound (SMILES): CCOC(=O)C(=O)Nc1cc([N+](=O)[O-])cc(C(=O)O)c1O
InChIKey: USQZSSSTHDORLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Sepharose 4B column at day 1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.21, ALogP 0.5, HBA 7, HBD 3, PSA 156.07, QED 0.24
Compound (SMILES): O=C1C[C@@H](CN2CCN(c3ccccc3)CC2)N=C(c2ccccc2)N1
InChIKey: DKXYPAWNMBQJBN-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D2 long in CHO cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 348.45, ALogP 2.14, HBA 4, HBD 1, PSA 47.94, QED 0.92
Compound (SMILES): O=C1C[C@H](CN2CCN(c3ccccc3)CC2)N=C(c2ccccc2)N1
InChIKey: DKXYPAWNMBQJBN-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D2 long in CHO cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.45, ALogP 2.14, HBA 4, HBD 1, PSA 47.94, QED 0.92
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(/C=C/I)cc1)N2
InChIKey: ZSIIPJGEQMLBAQ-MDZDMXLPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 395.28, ALogP 4.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: NVNLCWUDSURWQS-GQWBRKQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 284.4, ALogP 2.84, HBA 3, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1
InChIKey: GSESSLUFFYEVQL-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in guinea pig cortical membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 495.55, ALogP 3.24, HBA 7, HBD 3, PSA 131.5, QED 0.39
Compound (SMILES): COc1ccc(Br)cc1C1=NCC[C@@H](CN2CCN(c3ccccc3)CC2)N1
InChIKey: RVBVZFLMCDGFOZ-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D2 long in CHO cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.39, ALogP 3.39, HBA 5, HBD 1, PSA 40.1, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: FVOBWOKIKIDXMP-FHWLQOOXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.53, ALogP 3.2, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[nH]n2)CC3)N=C(c2ccccc2)c2ccccc21
InChIKey: XTXBUODVIMEKHF-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in guinea pig cortical membranes
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 493.53, ALogP 2.86, HBA 7, HBD 3, PSA 131.5, QED 0.4
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F
InChIKey: VZWJOVOTZMYUPT-KGQXAQPSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against L1210 Thymidylate synthase.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 651.65, ALogP 2.52, HBA 9, HBD 6, PSA 219.35, QED 0.12
Compound (SMILES): N#C[C@@H](N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: OFCZEANXRKXUFP-GMQQYTKMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.58, ALogP 3.58, HBA 5, HBD 4, PSA 133.03, QED 0.25
Compound (SMILES): N#C[C@H](N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: OFCZEANXRKXUFP-QKDODKLFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.58, ALogP 3.58, HBA 5, HBD 4, PSA 133.03, QED 0.25
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1
InChIKey: DJFFPOVRKTXBHV-BKYMLMSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1
InChIKey: DQKXDKCNNDHSMJ-VNYPPZAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 360.55, ALogP 5.67, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(Cl)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: TZQRWOINOMYXDT-VHWFRIBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 380.96, ALogP 6.02, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): O=C(O)Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: HALDKWJFVXYDPX-LZYBPNLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER 22 (EGF-receptor expressing) cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 287.27, ALogP 2.18, HBA 5, HBD 4, PSA 110.35, QED 0.51
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F
InChIKey: WMVDJPIOHSAUFT-ITNPDYSASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against L1210 Thymidylate synthase.
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 637.62, ALogP 2.13, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: BCAXXUAMVUQADK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 452.47, ALogP 2.41, HBA 7, HBD 4, PSA 152.95, QED 0.36
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(Cl)c(Cl)c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: DQCFFESGZOYPIK-BERSIMOUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 415.41, ALogP 6.67, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH]n1
InChIKey: HCOILVMPQWKLPU-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type B receptor in guinea pig cortical membranes
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 481.52, ALogP 3.21, HBA 7, HBD 4, PSA 140.29, QED 0.35
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(N(C)C)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MUBKMIVBISNFDP-XLXODUMSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 389.59, ALogP 5.43, HBA 3, HBD 1, PSA 18.51, QED 0.74
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(C(F)(F)F)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CKJUZFCBVAZGEM-VHWFRIBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 414.51, ALogP 6.38, HBA 2, HBD 1, PSA 15.27, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: FPVZBTVLTPLRDX-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for the inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor in pancreatic membranes of guinea-pig
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 762.86, ALogP 3.66, HBA 7, HBD 7, PSA 221.81, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: CJFQPYCJUAHRBQ-BSRABYNYSA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for the inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor in pancreatic membranes of guinea-pig
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 992.12, ALogP 0.59, HBA 12, HBD 11, PSA 360.4, QED 0.03
Compound (SMILES): C[C@H]1C2Cc3ccc(NCc4ccc(Cl)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: JIFZQSNBCYYAEQ-BKYMLMSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 394.99, ALogP 5.89, HBA 2, HBD 1, PSA 15.27, QED 0.68