lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCCC2)C(=O)O)cc1
InChIKey: PXIBPFAADDDFDQ-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 507.61, ALogP 4.26, HBA 5, HBD 2, PSA 109.77, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: PGFAXHIRKZWFBW-BJMVGYQFSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.97, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): CCCN1CCO[C@H]2c3cc4c(cc3OC[C@H]21)CCO4
InChIKey: ZLSIXWCLVGKULN-CJNGLKHVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D2 expressed in CHO cell membranes
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 2.17, HBA 4, HBD 0, PSA 30.93, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIKey: CVOJFSBJHSHLQV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.95, ALogP 4.15, HBA 8, HBD 1, PSA 77.97, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)cc23)c1
InChIKey: NYKJUWNNKIQRRC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src-tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.94, ALogP 3.63, HBA 8, HBD 1, PSA 71.98, QED 0.59
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-FEWQNLEASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal membrane dopamine transporter
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)CC2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-JALIKCBVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal membrane dopamine transporter
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC(C)CN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCO4
InChIKey: AAIDTVFHOXBFSJ-SJLPKXTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D2 expressed in CHO cell membranes
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.4, ALogP 2.97, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCO4
InChIKey: MLSIVBGRMUBBOL-NVXWUHKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D2 expressed in CHO cell membranes
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 273.38, ALogP 2.72, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc2c(Nc3cccc4cc[nH]c34)ncnc2cc1OCCCN1CCOCC1
InChIKey: WSCNRBSYBHOKKX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.51, ALogP 3.96, HBA 7, HBD 2, PSA 84.53, QED 0.41
Compound (SMILES): COc1cc2c(Nc3cccc4[nH]ccc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: YYPUMNHXDHFAKD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 433.51, ALogP 3.96, HBA 7, HBD 2, PSA 84.53, QED 0.41
Compound (SMILES): COc1cc2c(Nc3cccc4c(Cl)coc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: NARYDJIDKAGQQC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 468.94, ALogP 4.88, HBA 8, HBD 1, PSA 81.88, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc1
InChIKey: LJQBNUBWKBTALY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.92, ALogP 5.28, HBA 6, HBD 1, PSA 86.36, QED 0.37
Compound (SMILES): CCCNC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIKey: NGSYGMDRTBHHQI-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 603.01, ALogP 5.05, HBA 4, HBD 1, PSA 68.78, QED 0.52
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: LQKBCUCHZJQOJO-AGEHIQCHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1339.41
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc(OC)cc4)cc3)CC2)CC1
InChIKey: HARVPZILEROGQA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 138.8 nM (pChEMBL 6.860000133514404)
Descriptors: MW 536.72, ALogP 3.58, HBA 7, HBD 0, PSA 93.22, QED 0.48
Compound (SMILES): O=C(Cc1ccncc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: CXHRDHMBLZINQP-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 511.85, ALogP 4.47, HBA 4, HBD 0, PSA 49.33, QED 0.52
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1ccc2ccccc2c1
InChIKey: OHCJXKBVOYQMND-SJORKVTESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.49, ALogP 1.82, HBA 5, HBD 4, PSA 104.45, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: GKRHKBHELWAKHM-MPGHIAIKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.61, ALogP 0.33, HBA 6, HBD 2, PSA 129.88, QED 0.61
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: AOHMCYUGHQMVEI-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.55, ALogP -0.27, HBA 6, HBD 3, PSA 152.66, QED 0.56
Compound (SMILES): CCCN(CCC)CCCOc1cccc2ccccc12
InChIKey: UEXFAZUQCOXJCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 285.43, ALogP 4.73, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)s3)ccc2n1
InChIKey: ZPPZDOVBMXPWBN-ZJZGAYNASA-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 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 845.84, ALogP 0.44, HBA 14, HBD 10, PSA 352.15, QED 0.06
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)c(F)c1.O=C(O)C(F)(F)F
InChIKey: PKZKCBMKOGMLMO-UKOKCHKQSA-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 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 623.59, ALogP 1.82, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): C#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F
InChIKey: XNWJYGBEPZVQMF-BJRQXHFHSA-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 nM (pChEMBL 9)
Descriptors: MW 770.17, ALogP 2.72, HBA 9, HBD 7, PSA 252.63, QED 0.08
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CTCGEPMTRZYMQT-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 443.59, ALogP 5.13, HBA 2, HBD 1, PSA 64.04, QED 0.42
Compound (SMILES): COc1cc(S(=O)(=O)Oc2ccc3[nH]ccc3c2)cc(OC)c1OC
InChIKey: FXBDPPSSBRRFLS-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration required to inhibit polymerization of tubulin
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 363.39, ALogP 2.96, HBA 6, HBD 1, PSA 86.85, QED 0.68
Compound (SMILES): Clc1ccc(Cc2nc3ccccc3[nH]2)c(Cl)c1
InChIKey: OIHHDYNKEHASLI-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 277.15, ALogP 4.46, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): COc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: FMZCWRYXPHDICO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): c1c2c(cc3c1CC[C@H]1NCCO[C@H]31)OCC2
InChIKey: AZJRPMAIBIEISW-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D2 expressed in CHO cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 231.29, ALogP 1.6, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCO4
InChIKey: BGDWLXHOUQZPOK-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D2 expressed in CHO cell membranes
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 245.32, ALogP 1.94, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): c1c2c(cc3c1CC[C@@H]1[C@@H]3OCCN1CC1CC1)OCC2
InChIKey: SEMJDPGTUJSAEG-SJLPKXTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D2 expressed in CHO cell membranes
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.39, ALogP 2.72, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4occc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: DYYRSMHBLLWJOD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.94, ALogP 4.88, HBA 8, HBD 1, PSA 81.88, QED 0.37
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4ccoc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: RKYPKTQFNMWIJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.94, ALogP 4.88, HBA 8, HBD 1, PSA 81.88, QED 0.37
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)Nc2cccc3ccccc23)CCc2ccccc21
InChIKey: YNPNGAFWYCZGIR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.44, ALogP 3.39, HBA 3, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: UFYIVEOZRGBURP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.51, ALogP 3.09, HBA 3, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)C3CCCCC3)CCCC2)C(=O)O)cc1
InChIKey: AEMBNJITTWJYBV-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 513.66, ALogP 4.53, HBA 5, HBD 2, PSA 109.77, QED 0.51
Compound (SMILES): COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)CC2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LQFPDLAYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal membrane dopamine transporter
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1cc2c(Nc3cccc4c3OCC4)ncnc2cc1OCCCN1CCOCC1
InChIKey: KYNOZIAMNFYFPB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 436.51, ALogP 3.42, HBA 8, HBD 1, PSA 77.97, QED 0.54
Compound (SMILES): COc1cc2c(Nc3cccc4c3ccn4C)ncnc2cc1OCCCN1CCOCC1
InChIKey: PIDIUJOXHKWXAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.54, ALogP 3.97, HBA 8, HBD 1, PSA 73.67, QED 0.41
Compound (SMILES): Cc1cccc(OCc2nc3ccccc3[nH]2)c1
InChIKey: AHGFRGJUURRDBL-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 238.29, ALogP 3.45, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): c1ccc(CCCCc2nc3ccccc3[nH]2)cc1
InChIKey: FJYCZGSNCTXPJX-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 250.34, ALogP 4.13, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): c1ccc(CCCc2nc3ccccc3[nH]2)cc1
InChIKey: UNFZYVZRIDSAOD-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 236.32, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): c1ccc(CCc2nc3ccccc3[nH]2)cc1
InChIKey: BMLOBNVUJHKONU-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 222.29, ALogP 3.35, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc1OC
InChIKey: NWFSDIOIAROJIP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 503.94, ALogP 5.29, HBA 7, HBD 1, PSA 95.59, QED 0.34
Compound (SMILES): O=C(N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: XEUBVSYNZCCVPR-YBZKQSBQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 618.82, ALogP 7.13, HBA 5, HBD 3, PSA 82.7, QED 0.13
Compound (SMILES): O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: WVLGQFVQGIIROT-MSEJLTFDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 620.79, ALogP 6.45, HBA 6, HBD 4, PSA 102.93, QED 0.13
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: HOMHZXUQJPWKGX-PUDHBBIYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 604.8, ALogP 6.74, HBA 5, HBD 3, PSA 82.7, QED 0.15
Compound (SMILES): CCCS(=O)(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: DXOIECNJJMTINR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 550.7, ALogP 3.3, HBA 8, HBD 0, PSA 102.45, QED 0.49
Compound (SMILES): COc1cccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1
InChIKey: XSUAVPPTKHUTDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Concentration which produces 50% inhibition of human Carbonic anhydrase II
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 471.58, ALogP 1.29, HBA 8, HBD 1, PSA 119.24, QED 0.7
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: AHMPQPOFMWFJEZ-WZJLIZBTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 7.4
Measurement: Kd = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 598.7, ALogP 3.73, HBA 7, HBD 4, PSA 122.93, QED 0.2
Compound (SMILES): CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GMHRENKQRXMRLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 552.64, ALogP 3, HBA 10, HBD 5, PSA 210.54, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GTYWGUNQAMYZPF-FAJKJHJLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 992.19, ALogP -2.55, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): COC(=O)C1C(OC(=O)c2cccc3ccccc23)CC2CCC1N2C
InChIKey: WBVZUODNCPVLSS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]-cocaine binding to Cocaine receptor in rat striatal membranes.
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 353.42, ALogP 3.02, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): COC(=O)C1C(Cc2ccccc2)CC2CCC1N2C
InChIKey: YHWZJYKIOUHJGH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]-cocaine binding to Cocaine receptor in rat striatal membranes.
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 273.38, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1ccsc1
InChIKey: NPGABYHTDVGGJK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 393.49, ALogP 3.97, HBA 4, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIKey: OZUOLBQFMDPMGS-YGPDHOBYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 561.68, ALogP 2.93, HBA 5, HBD 4, PSA 132.63, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIKey: BAERKTIXPZLGLW-MHDHXZMLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 623.75, ALogP 4.11, HBA 5, HBD 4, PSA 132.63, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIKey: NKQUZOWPOCJXRE-VCTRFXNDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 589.74, ALogP 3.7, HBA 5, HBD 4, PSA 132.63, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C\F)[C@H](O)[C@@H]1O
InChIKey: NAWIFPQLACUTSO-RSPGNHOKSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 267.22, ALogP -0.53, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)CCc2ccccc21
InChIKey: FPYPWEQDASHKPV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 443.93, ALogP 4.15, HBA 4, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CC(c1c[nH]cn1)c1sccc1Br
InChIKey: MBIMDSGVRHCXJK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 257.16, ALogP 3.39, HBA 2, HBD 1, PSA 28.68, QED 0.88
Compound (SMILES): Cc1ccsc1C(C)c1c[nH]cn1
InChIKey: AOISAOGWBMJBPG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 192.29, ALogP 2.93, HBA 2, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)C(C)(C)C)CCCC2)C(=O)O)cc1
InChIKey: VFYLHJRNSIZWQQ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.62, ALogP 4, HBA 5, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: DFPRPTILYYSSFB-XDFJSJKPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 588.82, ALogP 6.25, HBA 6, HBD 3, PSA 82.7, QED 0.19
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: HPNUEYFXCPXUBU-XDFJSJKPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 556.75, ALogP 6.16, HBA 5, HBD 3, PSA 82.7, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(-c2ccccc2)cc1)Cc1ccccc1
InChIKey: HKUZYWOFHOTSIY-LQJZCPKCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 549.72, ALogP 6.83, HBA 4, HBD 3, PSA 79.46, QED 0.17
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCOCC4)ccc13)OCO2
InChIKey: OYPGCPMXBSZMAZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.9, ALogP 3.86, HBA 8, HBD 1, PSA 77.97, QED 0.55
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1
InChIKey: DLSRIJJGQIAZHW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.87, ALogP 4.61, HBA 9, HBD 1, PSA 111.41, QED 0.44
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1
InChIKey: QHIMVPIOWKYPSO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 470.96, ALogP 5.02, HBA 8, HBD 1, PSA 77.97, QED 0.46
Compound (SMILES): Cc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: NSQSYMQZJMZXRY-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 238.29, ALogP 3.45, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1
InChIKey: UYKYCBACTCRLLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.93, ALogP 4.48, HBA 8, HBD 1, PSA 77.97, QED 0.58
Compound (SMILES): COc1ccccc1Nc1ncnc2cc(OCCCN3CCOCC3)c(OC)cc12
InChIKey: DDAWUTZGFPMQAZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 424.5, ALogP 3.49, HBA 8, HBD 1, PSA 77.97, QED 0.52
Compound (SMILES): CN1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIKey: MMVLVRLMGLVJPZ-AREMUKBSSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 531.93, ALogP 4.56, HBA 4, HBD 0, PSA 39.68, QED 0.58
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)NCc1ccccc1
InChIKey: QKCDTUZNFHKPHM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 632.81, ALogP 6.07, HBA 4, HBD 4, PSA 112.32, QED 0.15
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)Nc1ccccc1
InChIKey: MQMFDMZQRSBORE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 618.78, ALogP 6.39, HBA 4, HBD 4, PSA 112.32, QED 0.16
Compound (SMILES): O=S(=O)(c1ccc(OC2CCN(C3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)CC2)cc1)c1ccc2c(c1)OCO2
InChIKey: OGBJUHPLNYLYRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 634.78, ALogP 5.1, HBA 8, HBD 0, PSA 102.45, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)NC(=O)C(O)[C@@H](N)CCCCN
InChIKey: KTPWMTGCQHSUEQ-UYJNAUHUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency against purified membrane bound rat brain aminopeptidase
Measurement: IC50 = 32650 nM (pChEMBL 4.489999771118164)
Descriptors: MW 529.62, ALogP 2.24, HBA 9, HBD 5, PSA 186.6, QED 0.1
Compound (SMILES): COc1cc(S(=O)(=O)Oc2ccc3c(ccn3C)c2)cc(OC)c1OC
InChIKey: LVPPMYDKCSYLSR-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration required to inhibit polymerization of tubulin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.42, ALogP 2.97, HBA 7, HBD 0, PSA 75.99, QED 0.61
Compound (SMILES): COc1cc2nccc(Oc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)c2cc1OC
InChIKey: MVGVLFQYGBJIBJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.52, ALogP 7.13, HBA 5, HBD 0, PSA 49.81, QED 0.33
Compound (SMILES): CC(=O)NCc1ccc(CCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: IDKNCZBMJQJSCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity towards Dopamine receptor D2
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.49, ALogP 3.08, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC[S+]1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC.[I-]
InChIKey: GSMKULASQMUADZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Compound was evaluated for its ability to inhibit the potassium -induced release of [3H]- acetylcholine release in mouse striatal membranes by stimulating D2 receptor
Measurement: ED50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 359.49, ALogP 0.87, HBA 4, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): CC[N+]1(C)CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC.[I-]
InChIKey: GGINIPYKGWMXAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Compound was evaluated for its ability to inhibit the potassium -induced release of [3H]- acetylcholine release in mouse striatal membranes by stimulating dopamine receptor D2
Measurement: ED50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.47, ALogP 0.7, HBA 4, HBD 2, PSA 98.49, QED 0.73
Compound (SMILES): O=C1NN(C(=O)Nc2ccc(Br)cc2)C(c2ccccc2)C1c1ccccc1
InChIKey: LMUQHXHWJWQXSD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The compound was tested for its activity to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in mouse brain at a pH of 6.5
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 436.31, ALogP 4.85, HBA 2, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MQUDGMCUJBZYJS-QPLNMOKZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against Oxytocin receptor was determined in rat uterine membrane using radioligand [3H]oxytocin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1024.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Cc2ccccc2)NC(=O)[C@H]1CC(=O)O
InChIKey: QKEXHCTVRMIPST-ZLPBPMGLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 647.77, ALogP 3.55, HBA 6, HBD 5, PSA 169.93, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Cc2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: QKEXHCTVRMIPST-KHUDPXOFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 647.77, ALogP 3.55, HBA 6, HBD 5, PSA 169.93, QED 0.2
Compound (SMILES): C[C@@H](Oc1ccc2c(c1)OC[C@@H](Cc1cccnc1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: ZMUMGTCKRJQJMD-VGYIUAJSSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibitory activity against leukotriene D4 receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): CC(Oc1ccc2c(c1)OC[C@H](Cc1cccnc1)[C@@H]2O)c1ccc2ccccc2n1
InChIKey: ZMUMGTCKRJQJMD-UPCPLOANSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibitory activity against leukotriene D4 receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.49, ALogP 5.05, HBA 5, HBD 1, PSA 64.47, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-KBUZWXASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal membrane dopamine transporter
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@H]2CCC(C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-NUDNTCICSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal membrane dopamine transporter
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Cc1onc2c1c(=O)n(-c1cccc(CC(=O)Nc3ccccc3)c1)c1cccc(Cl)c21
InChIKey: DLTSQCDSIQQMDN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.89, ALogP 5.27, HBA 5, HBD 1, PSA 77.13, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c2cc1OCCCN1CCOCC1
InChIKey: KUQSYDNKAXSWBX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.93, ALogP 3.87, HBA 9, HBD 1, PSA 87.2, QED 0.49
Compound (SMILES): COc1cc2c(Nc3cccc4c3OCCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: OZRSEWXAPSSYHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 452.51, ALogP 3.25, HBA 9, HBD 1, PSA 87.2, QED 0.52
Compound (SMILES): c1ccc(Cc2nc3ccccc3[nH]2)cc1
InChIKey: YTLQFZVCLXFFRK-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 208.26, ALogP 3.15, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): CCCCCCCc1nc2cc(C)c(C)cc2[nH]1
InChIKey: GTEGRXCPVCQCAA-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.38, ALogP 4.69, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): CCCCc1nc2cc(C)c(C)cc2[nH]1
InChIKey: JIQLFCSJXKTQKP-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 202.3, ALogP 3.52, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): CCOc1ccc2[nH]c(C)nc2c1
InChIKey: JDNFGNIUEHOZCP-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 176.22, ALogP 2.27, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cc1
InChIKey: NOSWWYFJKOPCTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 424.5, ALogP 3.49, HBA 8, HBD 1, PSA 77.97, QED 0.52
Compound (SMILES): COc1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIKey: LBBBBTFBFINDRA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 424.5, ALogP 3.49, HBA 8, HBD 1, PSA 77.97, QED 0.52
Compound (SMILES): COC(=O)[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)NC(=O)C(O)[C@H](N)CCCCN
InChIKey: KTPWMTGCQHSUEQ-ZSQVXAAVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15684
Assay: Compound was evaluated for its inhibitory potency against purified membrane bound rat brain Aminopeptidase M (AP-M) using [3H]Leu-enkephalin as substrate
Measurement: IC50 = 91200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 529.62, ALogP 2.24, HBA 9, HBD 5, PSA 186.6, QED 0.1
Compound (SMILES): Cc1cc(OCc2ccc(C(=O)O)cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: GNBFANJNSYSQLQ-WZOMIXFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 531.65, ALogP 3.7, HBA 5, HBD 4, PSA 130.75, QED 0.25
Compound (SMILES): CC(O)/C=C/C(=O)O
InChIKey: YANJKPZKTWMMOF-NSCUHMNNSA-N
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Binding affinity towards [3H]GHB binding site
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 116.12, ALogP 0.01, HBA 2, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OBFREQQTUAVYFD-KKMVKRJBSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 1267.34
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2cccnc2)c2ccccc2C1
InChIKey: ZFMAFQYIPBPWQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CN(C)CCOC(=O)C1=C(Cc2cccnc2)c2ccccc2C1
InChIKey: SIOXJKJAYRUERS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.41, ALogP 2.74, HBA 4, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): CC(=O)NCc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NPEWMGIXJNOZHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity towards Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.89, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COC(=O)C1C(Cc2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: MSIRAQQSRRBARV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]-cocaine binding to Cocaine receptor in rat striatal membranes.
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 323.44, ALogP 3.65, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4ccccc4)cc3)c2cc1OC
InChIKey: GFFKMAXKVNNCFN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.42, ALogP 5.79, HBA 5, HBD 1, PSA 52.61, QED 0.46
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4ccc(-c5ccccc5)cc4)cc3)c2cc1OC
InChIKey: OMVNMDUDZWSHLS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 448.52, ALogP 7.45, HBA 5, HBD 1, PSA 52.61, QED 0.28
Compound (SMILES): COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CCCS1
InChIKey: HUXIXDCKPXWEFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Compound was evaluated for its ability to inhibit the potassium -induced release of [3H]- acetylcholine release in mouse striatal membranes by stimulating dopamine receptor D2
Measurement: ED50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 330.43, ALogP 0.97, HBA 5, HBD 2, PSA 98.49, QED 0.84
Compound (SMILES): CC[N+]1(CC)CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC.[I-]
InChIKey: ROCDSYQZUKYZOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Compound was evaluated for its ability to inhibit the potassium -induced release of [3H]- acetylcholine release in mouse striatal membranes by stimulating dopamine receptor D2
Measurement: ED50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.5, ALogP 1.09, HBA 4, HBD 2, PSA 98.49, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: VUTUOYUMVJTZAP-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.51, ALogP 2.79, HBA 4, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): O=C1NN(C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: DFOIEDQSOJASSS-WOJBJXKFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: The compound was tested for its activity to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in mouse brain at a pH of 7.4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.92, ALogP 5.93, HBA 2, HBD 2, PSA 44.37, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCSC1
InChIKey: PMFDBJMZGOMLEP-GKLJYDMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 515.76, ALogP 3.62, HBA 5, HBD 3, PSA 81.67, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCS(=O)(=O)C1
InChIKey: OUVNHYJQZHXCCD-GKLJYDMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 547.76, ALogP 2.3, HBA 6, HBD 3, PSA 115.81, QED 0.46