lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(O)c(O)c1)c1nc(O)cc2cc(O)c(O)cc12
InChIKey: JDHSEPKENKFHQF-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 313.26, ALogP 1.99, HBA 7, HBD 5, PSA 131.11, QED 0.36
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](NC(=O)Cc1ccccc1)C2
InChIKey: SOFJTVINDOUOCN-LMGPPYNSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.74, ALogP 4.85, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): O=C(O)c1ccc(OCC(O)COc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: GMGYTTABKFIEJQ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.53, ALogP 5.48, HBA 6, HBD 2, PSA 98.11, QED 0.26
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCc1ccccc1)C2
InChIKey: LGHZXVDXMDCFKM-OBNYREETSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 534.77, ALogP 5.24, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): C=CCC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: XLFLOQIOYZSTCT-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.91, ALogP 3.74, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): C=CC(C)(C)CC(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: RRSFWHRTCCIBPE-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.91, ALogP 3.74, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CCC(CC)(CCC#N)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: RGQNJIIWPCTVRZ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.96, ALogP 4.25, HBA 5, HBD 3, PSA 125.99, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CC2OCCN(Nc3cccc(N)c3)C2=O)cc1
InChIKey: BCCMTJJJFNGTRV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 396.45, ALogP 0.81, HBA 6, HBD 5, PSA 146.56, QED 0.27
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)N[N+](=O)[O-]
InChIKey: HIHJTATVMRMPHK-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 404.86, ALogP 2.9, HBA 5, HBD 3, PSA 121.55, QED 0.23
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c4c(C)csc4ncn23)c(S)cc1Cl
InChIKey: LWCSJMGLMUXLOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 425.95, ALogP 3.7, HBA 8, HBD 2, PSA 89.25, QED 0.49
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NS(N)(=O)=O
InChIKey: PWRTXFFFEVPTCB-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 438.94, ALogP 1.91, HBA 5, HBD 4, PSA 138.57, QED 0.32
Compound (SMILES): CCCCCc1cccc2c1CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: VONYGQCABCNSPK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.57, ALogP 5.59, HBA 2, HBD 1, PSA 57.61, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)nc2ccccc12)C(F)(F)F
InChIKey: JFOJVHJCQUSOHN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 86000000 nM (pChEMBL 1.065999984741211)
Descriptors: MW 318.26, ALogP 3.19, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): COc1ccc2c3c(ccc2c1)CCNC3
InChIKey: LTVUTAZPBISUIF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 213.28, ALogP 2.49, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1CC(O)C(CO)O1
InChIKey: DSGCCMREQQELEM-YTIJQFLQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand
Measurement: Ki = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): Cc1cccc(C)c1C(=O)Nc1nc(-c2ccccn2)cc2ccccc12
InChIKey: HKEJNATYDZLNIG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 2600000 nM (pChEMBL 2.5850000381469727)
Descriptors: MW 353.43, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CCCc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DDFXQPHXKWGYEZ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.73, ALogP 5.37, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): Cn1cnc(CC(=O)NC(CCS(C)(=O)=O)C(=O)N[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1
InChIKey: WHPAWLNOEGXKCE-RDCGHXLXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 687.93, ALogP 2.5, HBA 8, HBD 2, PSA 147.54, QED 0.37
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)Cc1c[nH]cn1)C2
InChIKey: CCTOAPPCWGJDKF-PKCCXPMWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 673.9, ALogP 2.49, HBA 7, HBD 3, PSA 158.4, QED 0.33
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1-c1ccccc1
InChIKey: BFANKIPRJRXYSS-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.75, ALogP 6.09, HBA 3, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): CCSc1nc2c(C)sc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZOEDEYCGZMEXRS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration required to inhibit [125I]AII binding to Angiotensin II receptor from membrane fractions of bovine adrenal cortex
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.59, ALogP 5.11, HBA 8, HBD 2, PSA 109.58, QED 0.31
Compound (SMILES): CCC(C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C)c1c[nH]cn1
InChIKey: FTEHUKIZKTWEGZ-CFUOFIDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.76, ALogP 4.52, HBA 4, HBD 2, PSA 95.16, QED 0.54
Compound (SMILES): O=C(Nc1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1)OCc1ccc(C(=O)O)cc1
InChIKey: ZSAJKFANKIXZJV-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.5, ALogP 6.41, HBA 5, HBD 2, PSA 97.75, QED 0.28
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1ccccc1)C2
InChIKey: SOFJTVINDOUOCN-YHZWXPKMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.74, ALogP 4.85, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)/C(=N\O)C2
InChIKey: YVASKGYNFLBHEH-WQBDFVNYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.57, ALogP 4.03, HBA 4, HBD 1, PSA 69.97, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C(=O)C2
InChIKey: AAIYKQCKJSUOEL-WZONZLPQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.56, ALogP 3.77, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(-c2ccccn2)nc2ccccc12
InChIKey: QIYCMVABTPBDHT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 470000 nM (pChEMBL 3.328000068664551)
Descriptors: MW 430.47, ALogP 5.18, HBA 5, HBD 0, PSA 76.05, QED 0.37
Compound (SMILES): Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N1CCN(C=O)CC1
InChIKey: DFXNWJNEFCFJBF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: In vitro inhibition of murine Lck kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.43, ALogP 1.71, HBA 6, HBD 1, PSA 91.84, QED 0.83
Compound (SMILES): CC(=O)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: BVWGJHMEDXFGCK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 11000000 nM (pChEMBL 1.9589999914169312)
Descriptors: MW 264.29, ALogP 2.65, HBA 4, HBD 1, PSA 67.77, QED 0.77
Compound (SMILES): CCCCN(CC)C(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C
InChIKey: AAFBEHNXWXLBMK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.79, ALogP 6.42, HBA 4, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)c1ccccc1)C2
InChIKey: QFWZTWHBJJQSER-WHODAWOQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 548.75, ALogP 4.75, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)Cc1c[nH]cn1)C2
InChIKey: WSVMEWCUCBPFII-GOQOSDJISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 552.74, ALogP 3.41, HBA 5, HBD 3, PSA 115.39, QED 0.46
Compound (SMILES): CCCCc1nc2c(C)cncc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UXTOJBHDQIOJEI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration required to inhibit [125I]AII binding to Angiotensin II receptor from membrane fractions of bovine adrenal cortex
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 423.52, ALogP 4.98, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): COC(=O)CNC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: LWDKASHNXAPSEH-SBQVMTCPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 517.69, ALogP 2.96, HBA 5, HBD 2, PSA 104.81, QED 0.56
Compound (SMILES): NCc1cccc2cc(O)ccc12
InChIKey: PFFJJFRURKJERG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 173.22, ALogP 2, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): COc1ccc2c(CN)cccc2c1
InChIKey: HOVVWANIDLIBGI-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 187.24, ALogP 2.31, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: GHMKQBWHPQMXSH-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.65, ALogP 5.44, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1
InChIKey: HYVDSMGJEYQZQA-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.65, ALogP 4.42, HBA 3, HBD 1, PSA 54.88, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c1
InChIKey: CKASEGPMUKHNQG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 240000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1cccc(Cl)c1
InChIKey: YSHJTCFCQHGIAC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 770000 nM (pChEMBL 3.114000082015991)
Descriptors: MW 359.82, ALogP 5.2, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CC2OCCN(Nc3ccc(-c4ccccc4)cc3)C2=O)cc1
InChIKey: ZVNHRZQYSPNJCW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 457.53, ALogP 2.9, HBA 5, HBD 4, PSA 120.54, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)c(C)[nH]1
InChIKey: PMVHGBYQXRZQHW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: In vitro inhibition of murine Lck kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.44, ALogP 4, HBA 5, HBD 3, PSA 96.11, QED 0.78
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(NC(=O)c2ccco2)nc1C
InChIKey: NDBMGDUQTNRAQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 375.84, ALogP 4.51, HBA 5, HBD 2, PSA 84.23, QED 0.7
Compound (SMILES): CN(C(=O)N1Cc2ccc(Oc3ccccc3)cc2CC1C(=O)O)c1ccccc1
InChIKey: NNPAAYGWKUQAQH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.45, ALogP 4.55, HBA 3, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): COC(=O)C1Cc2c(Cc3ccccc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: HBYCXPJLNWQOSJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 475.59, ALogP 5.54, HBA 3, HBD 0, PSA 46.61, QED 0.34
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)c1cccnc1)C2
InChIKey: UXAUNHSXCRAYSY-SDDUWZMOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 549.74, ALogP 4.15, HBA 5, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)c1ccccn1)C2
InChIKey: YGLPGRQCTMUUOY-XGJRVREISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 549.74, ALogP 4.15, HBA 5, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): O=C(O)c1ccc(CCNC(=O)C2CCc3ccc(OCc4ccc5ccccc5n4)cc3O2)cc1
InChIKey: PWNUXYDNWCWJTG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 482.54, ALogP 4.56, HBA 5, HBD 2, PSA 97.75, QED 0.38
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)c1ccccc1)C2
InChIKey: OWCYZMRCKVMNDM-MQRABVPWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 506.71, ALogP 4.92, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: CWUHTFLRVKGIBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 558.72, ALogP 7.69, HBA 6, HBD 1, PSA 81.01, QED 0.11
Compound (SMILES): O=C(NCCc1ccc(-c2nn[nH]n2)cc1)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIKey: WRUOBLKMAADSPN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 500.56, ALogP 5.12, HBA 6, HBD 2, PSA 105.68, QED 0.3
Compound (SMILES): c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: KJHWRRVSXANANB-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Oc1ccc2c3c(ccc2c1)CCNC3
InChIKey: MWWTWCVGHVVXBZ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 199.25, ALogP 2.19, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): COc1cccc(C)c1NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIKey: FUWPWSPNEHBSEJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: In vitro inhibition of murine Lck kinase.
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 377.47, ALogP 4.37, HBA 6, HBD 2, PSA 89.55, QED 0.83
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CC2OCCN(N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1
InChIKey: GSQQWYMLUZQUAB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.59, ALogP 2.82, HBA 5, HBD 3, PSA 111.75, QED 0.3
Compound (SMILES): Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: XZFCRBGZCHQFDO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: In vitro inhibition of murine Lck kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.58, ALogP 6.3, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(Cc3c[nH]cn3)C1=O)C2
InChIKey: ORUIMDPDDQOBCV-YDIMZXDKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.74, ALogP 3.68, HBA 5, HBD 1, PSA 106.68, QED 0.54
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(Cc3c[nH]cn3)C1=O)C2
InChIKey: ULDLMDSZWNDNIE-RNWQELCDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.74, ALogP 3.38, HBA 5, HBD 2, PSA 115.47, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c(C)c1
InChIKey: MFHBPLPHXUAKAX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 360000 nM (pChEMBL 3.444000005722046)
Descriptors: MW 353.43, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@]1(NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OFTCNSAONABMAO-YXFRXOEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards rat Opioid receptor kappa 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]diprenorphine as radioligand
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1345.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KFJCJCNPRNZTAX-YNGBKCFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards rat Opioid receptor kappa 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]diprenorphine as radioligand
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1333.61
Compound (SMILES): O=C(CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ISIFFAWUROEFAE-AEBAATFDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 691.79, ALogP 4.93, HBA 6, HBD 6, PSA 182.48, QED 0.1
Compound (SMILES): O=C(CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MXVIJGLYNXIMET-XFDURZHPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 652.75, ALogP 4.45, HBA 6, HBD 5, PSA 166.69, QED 0.13
Compound (SMILES): CCCS(=O)(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: QACRDKDGECAJPD-VIICAESSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 508.75, ALogP 3.82, HBA 4, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): CCCc1cn2nccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IKYAJVYIVWTUHC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration required to inhibit [125I]AII binding to Angiotensin II receptor from membrane fractions of bovine adrenal cortex
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 383.46, ALogP 3.98, HBA 6, HBD 1, PSA 76.69, QED 0.48
Compound (SMILES): CCc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ODRMXBSDOYWKNE-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.71, ALogP 4.98, HBA 3, HBD 1, PSA 54.88, QED 0.59
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1Cl
InChIKey: KHEXXENPPWDAHU-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.1, ALogP 5.07, HBA 3, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)NCC(C)(C)C
InChIKey: UQLIXZSRZAJXEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: In vitro inhibition of murine Lck kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.45, ALogP 3.57, HBA 5, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CC1CCC(=O)N1[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: FYOWCEWBSIGRDW-FWZMRBANSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 484.71, ALogP 4.5, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): CC(C(=O)Nc1ccc(CCCC(=O)O)cc1)c1ccc2cc(OCc3ccc4ccc(Cl)cc4n3)ccc2c1
InChIKey: JTVWKLTWEJHHAM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 553.06, ALogP 7.77, HBA 4, HBD 2, PSA 88.52, QED 0.18
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)CC1CN3CCC1CC3)C2
InChIKey: XMJCFEKRSSAQAP-LSRUWUBZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 595.85, ALogP 4.17, HBA 5, HBD 2, PSA 89.95, QED 0.47
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(Cc3cccnc3)C1=O)C2
InChIKey: AQDYZKSTTFQUMN-NXXSGFEQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 576.76, ALogP 4.05, HBA 5, HBD 1, PSA 99.68, QED 0.52
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)c3ccco3)nc2C)c(C)c1
InChIKey: KMFDWSKWECMQEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 369.45, ALogP 4.47, HBA 5, HBD 2, PSA 84.23, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1[nH]cnc1Br)C2
InChIKey: UFPGSTHWQHISPR-FPUALCIBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 589.6, ALogP 4.34, HBA 4, HBD 2, PSA 95.16, QED 0.52
Compound (SMILES): CC(C)(C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C)c1c[nH]cn1
InChIKey: SRWBFDABAOKZPN-ROZHPIASSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 538.76, ALogP 4.31, HBA 4, HBD 2, PSA 95.16, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(N)n(-c3ccccn3)n2)c(S)cc1Cl
InChIKey: OGAWKMXCINNTTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 396.89, ALogP 2.3, HBA 8, HBD 3, PSA 115.79, QED 0.58
Compound (SMILES): COc1ccc(Cc2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: WQXLMVOGAAPBID-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.59, ALogP 5.46, HBA 3, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): COCCN(CCOC)C(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C
InChIKey: FEZGEDACNCAJHO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 452.79, ALogP 4.89, HBA 6, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): Cc1cc(S(=O)(=O)NN2CCOC(CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)c(C)cc1Cl
InChIKey: QKBMFAPRRJZBNG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 508, ALogP 1.37, HBA 6, HBD 4, PSA 154.68, QED 0.31
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(CC(=O)Nc3nn[nH]n3)C1=O)C2
InChIKey: LYNOJZAFWZEKEI-VKKCPAQBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 609.75, ALogP 2.41, HBA 8, HBD 2, PSA 158.32, QED 0.45
Compound (SMILES): Cn1cnc(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1
InChIKey: UMWOIINMVWIDMB-HYBHZXASSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 652.86, ALogP 2.33, HBA 7, HBD 3, PSA 156.49, QED 0.34
Compound (SMILES): Cn1cncc1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: RPBDHIOXHLKZGJ-HYBHZXASSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 652.86, ALogP 2.33, HBA 7, HBD 3, PSA 156.49, QED 0.34
Compound (SMILES): CCOc1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IDAVGKCQCDLMJO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration required to inhibit [125I]AII binding to Angiotensin II receptor from membrane fractions of bovine adrenal cortex
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 396.45, ALogP 4.33, HBA 6, HBD 1, PSA 81.51, QED 0.46
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CNC1=O)C2
InChIKey: CYAAOSBKNSIHNT-BNIKKZEQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.65, ALogP 3.04, HBA 4, HBD 1, PSA 86.79, QED 0.66
Compound (SMILES): CCCc1cn2ncc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FKSQNLMGHVITGQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration required to inhibit [125I]AII binding to Angiotensin II receptor from membrane fractions of bovine adrenal cortex
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 427.47, ALogP 3.68, HBA 7, HBD 2, PSA 113.99, QED 0.41
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C2
InChIKey: HUBWQAUQKKUZCD-WIIJNUNGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 530.74, ALogP 2.2, HBA 5, HBD 3, PSA 135.59, QED 0.47
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](N)CCC(N)=O)C2
InChIKey: HUBWQAUQKKUZCD-NONBHWBCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.74, ALogP 2.2, HBA 5, HBD 3, PSA 135.59, QED 0.47
Compound (SMILES): Cc1cc2nc3nc(N)nc(NS(=O)(=O)c4cc(C)c(Cl)cc4S)n3c2cc1C
InChIKey: CHHJWCWSVLKSCC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 448.96, ALogP 3.53, HBA 8, HBD 3, PSA 115.27, QED 0.41
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(N)nc3nc4ccccc4n23)c(S)cc1Cl
InChIKey: PAVXKKGBFDTMOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 420.91, ALogP 2.91, HBA 8, HBD 3, PSA 115.27, QED 0.44
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(/N=N/c3cc4ccccc4c(C(=O)O)c3O)cc2)n1
InChIKey: JZLPUVLJTQAKEQ-OCEACIFDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 463.48, ALogP 4.56, HBA 8, HBD 3, PSA 154.2, QED 0.35
Compound (SMILES): Cc1cc(C(F)(F)F)cc(-n2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)nc2N)n1
InChIKey: PKUWAADOJBXUKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 478.91, ALogP 3.62, HBA 8, HBD 3, PSA 115.79, QED 0.49
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(N)n(-c3ccccc3)n2)c(S)cc1Cl
InChIKey: VSKAITXBYUPJDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 395.9, ALogP 2.9, HBA 7, HBD 3, PSA 102.9, QED 0.59
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(=O)O
InChIKey: IUUVGCZLXIUONK-WUJWULDRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 497.53, ALogP 0.29, HBA 10, HBD 5, PSA 200.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)c2nc(C(=O)O)cc3cc(OC)c(O)cc23)cc1O
InChIKey: VEOXQWGYGMQICJ-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 369.33, ALogP 2.59, HBA 7, HBD 3, PSA 126.18, QED 0.59
Compound (SMILES): CCOC(=O)c1cc2cc(OC)c(OC)cc2c(C(=O)c2ccc(OC)c(OC)c2)n1
InChIKey: MKZUTKFAUNOJFV-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.44, ALogP 3.68, HBA 8, HBD 0, PSA 93.18, QED 0.4
Compound (SMILES): CC(C(=O)NCCCCC(=O)O)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: RXEFJFKKBMEKRK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 456.54, ALogP 5.44, HBA 4, HBD 2, PSA 88.52, QED 0.31
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(CCC(=O)O)C1=O)C2
InChIKey: DBPQXDYXFWSSCU-WKBYALOHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 556.73, ALogP 3.73, HBA 5, HBD 1, PSA 112.06, QED 0.51
Compound (SMILES): Cc1nn(C)c(OCC(O)CN(C(C)C)C(C)C)c1C(=O)c1ccccc1
InChIKey: YQVOTAMVRSXTIR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Compound was tested for inhibition of daunomycin efflux in the resistant human T-lymphoblast cell line CEM vcr1000.
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.5, ALogP 2.82, HBA 6, HBD 1, PSA 67.59, QED 0.68
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)C1=NOC(CCCCNc2ccccn2)C1
InChIKey: VARGEGBPOJSISM-CVMIBEPCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 489.55, ALogP 1.36, HBA 8, HBD 4, PSA 159.08, QED 0.31
Compound (SMILES): Cc1ccc(C(=N)Nc2nc(-c3ccccn3)cc3ccccc23)cc1
InChIKey: YHOZRVVIEBSKIN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 580000 nM (pChEMBL 3.236999988555908)
Descriptors: MW 338.41, ALogP 5.04, HBA 3, HBD 2, PSA 61.66, QED 0.41
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(CCCn3ccnc3)C1=O)C2
InChIKey: OHXUQLIGLCELSJ-UQXOEWSESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 593.79, ALogP 4.04, HBA 6, HBD 0, PSA 95.82, QED 0.43
Compound (SMILES): Cc1cccc2c1CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: VNRNPNJJEINOAI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.46, ALogP 4.17, HBA 2, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=C(O)C1Cc2c(cccc2-c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: QKYLPODJLPEBMX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.53, ALogP 5.52, HBA 2, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): O=C1/C(=C/c2ccc[nH]2)CN(Cc2ccccc2)C/C1=C\c1ccc[nH]1
InChIKey: AYHVDRSESBJBFY-KLCVKJMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 343.43, ALogP 3.89, HBA 2, HBD 2, PSA 51.89, QED 0.71
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1cccn1C(=O)c1ccccc1
InChIKey: GICNVXMIHVLYFU-LTGZKZEYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 370.45, ALogP 4.04, HBA 4, HBD 0, PSA 42.31, QED 0.65
Compound (SMILES): CCOC(=O)CCC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: JUQIJBWAKSXUMM-HXVQJGFHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 530.73, ALogP 3.95, HBA 5, HBD 1, PSA 92.78, QED 0.51
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: RLQFKEYRALXXEJ-BTJKTKAUSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): CC(C)(C)CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: ITIMPJJUCVELGS-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 300.4, ALogP 4.04, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CC2OCCN(NS(=O)(=O)c3ccc(F)cc3F)C2=O)cc1
InChIKey: USFZSDFTKTUYDD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 481.48, ALogP 0.38, HBA 6, HBD 4, PSA 154.68, QED 0.32
Compound (SMILES): COc1ccc(C(=O)c2nc(O)cc3cc(OC)c(OC)cc23)cc1OC
InChIKey: SGMDPIGHJKCPHI-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.37, ALogP 3.21, HBA 7, HBD 1, PSA 87.11, QED 0.67
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CCC1=O)C2
InChIKey: TUMQIIANWBXIDF-SBQVMTCPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.66, ALogP 3.64, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)nn1
InChIKey: KTVJBKNOZYURGN-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.65, ALogP 4.42, HBA 3, HBD 1, PSA 54.88, QED 0.8