lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCN=C(N)N)C2)C(=O)O)c(C)c1
InChIKey: ONXOUPOQMPFEEV-LWKPJOBUSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.59, ALogP 0.05, HBA 7, HBD 5, PSA 198.56, QED 0.15
Compound (SMILES): CCCCN1CCc2cccc(O)c2CC1
InChIKey: LLOMAHVTVGHSNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rats, using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 219.33, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)CC[C@@H](C)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: LDXQLWNPGRANTO-GOSISDBHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 573.54, ALogP 7.09, HBA 4, HBD 0, PSA 55.2, QED 0.25
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3)ccc2N1c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIKey: VUISSSBBPOJRTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.29, ALogP 7.06, HBA 3, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): Cc1ccccc1N1C(=O)NCc2nc(Sc3ccc(F)cc3Cl)ccc21
InChIKey: NMIPNOFQZFCFCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 399.88, ALogP 5.7, HBA 3, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): CC(NS(=O)(=O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1)c1ccccc1CC(=O)O
InChIKey: LJWVDVWDAOWJAC-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 526.61, ALogP 5.63, HBA 5, HBD 2, PSA 105.59, QED 0.26
Compound (SMILES): CC(C(=O)Nc1ccc(CC2=NNNN2)cc1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: RFAOZGBSTNOUDP-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 516.61, ALogP 5.18, HBA 7, HBD 4, PSA 99.67, QED 0.23
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: NTBGNSLILYZHOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 447.49, ALogP 3.96, HBA 7, HBD 1, PSA 93.9, QED 0.32
Compound (SMILES): CCCNc1c(C(=O)c2ccccc2)c(C)nn1-c1ccccc1
InChIKey: LAIFIQRMXMAJQZ-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 = 11030 nM (pChEMBL 4.960000038146973)
Descriptors: MW 319.41, ALogP 4.23, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cc1ncc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIKey: MKMMEIWOWMMZFC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.23, ALogP 5.09, HBA 3, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCC(C)(C)C(=O)NCC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: XESDRRBNSZCYRY-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 542.79, ALogP 4.88, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CC2OCCN(NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)cc1
InChIKey: KBIOKHPPJRUNKB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 487.54, ALogP 0.03, HBA 7, HBD 4, PSA 163.91, QED 0.3
Compound (SMILES): COc1cc2cc(C(=O)O)nc(C(=O)c3ccc(O)c(O)c3)c2c(Br)c1O
InChIKey: IJKZXTUQQILWMJ-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.2, ALogP 3.05, HBA 7, HBD 4, PSA 137.18, QED 0.36
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NN2CCOC(CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)c1
InChIKey: LAODMOJMOMFVHD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 473.56, ALogP 0.71, HBA 6, HBD 4, PSA 154.68, QED 0.33
Compound (SMILES): Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)Nc1c(Cl)cccc1Cl
InChIKey: MQPQHDGTTOFMHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck(hLck) kinase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.3, ALogP 5.36, HBA 5, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIKey: ACBHSAPSEHIMSZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of mouse p56 Lck tyrosine kinase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 381.89, ALogP 5.01, HBA 5, HBD 2, PSA 80.32, QED 0.78
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(N)CCCO)C2
InChIKey: WCVBVPMCCSTCON-XFSSTXOUSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517.74, ALogP 2.71, HBA 5, HBD 3, PSA 112.73, QED 0.49
Compound (SMILES): CC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: ZLUILTZQJPVJRD-JLRUASKGSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 444.64, ALogP 3.63, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccc(F)c1)N/C(=N/c1cccnc1)NC#N
InChIKey: BQEJHNUSSYBLPR-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.25, ALogP 2.82, HBA 4, HBD 3, PSA 102.2, QED 0.18
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccc(Cl)c1)N/C(=N/c1cccnc1)NC#N
InChIKey: ZRYMZYJAOOWFPI-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 425.71, ALogP 3.33, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cccc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AECLAEDYDCKFJG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 469.93, ALogP 4.49, HBA 7, HBD 0, PSA 96.63, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NC(/N=C(\NC#N)Nc2cccnc2)C(C)(Cl)Cl)cc1
InChIKey: JXMYQZCXDPZXLE-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.29, ALogP 3.18, HBA 4, HBD 3, PSA 102.2, QED 0.23
Compound (SMILES): N[C@H](C(=O)O)c1ccc(O)c(C(=O)O)c1
InChIKey: CHZBCZTXSTWCIG-ZETCQYMHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): COc1cccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c1
InChIKey: JLPKBIXXUUALFJ-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 = 150000 nM (pChEMBL 3.8239998817443848)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1.CS(=O)(=O)O
InChIKey: UJPDJVFELBMGHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dopamine receptor D2 agonist activity was determined for inhibition of release of NE in an isolated perfused rabbit ear artery preparation
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 345.83, ALogP 3.63, HBA 4, HBD 3, PSA 63.93, QED 0.59
Compound (SMILES): O=C(O)CCCc1ccc(NC(=O)Cc2cccc(OCc3ccc4ccccc4n3)c2)cc1
InChIKey: QYEIYJTVDVHBOI-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.53, ALogP 5.4, HBA 4, HBD 2, PSA 88.52, QED 0.33
Compound (SMILES): CCCCNC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cc(C)cc2C)s1
InChIKey: ANOOKLPIDKBMTR-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.51, ALogP 4.55, HBA 4, HBD 3, PSA 83.12, QED 0.65
Compound (SMILES): CC(C(=O)NCc1cccc(-c2nn[nH]n2)c1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: NZBVOMXEUCSRGH-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 514.59, ALogP 5.57, HBA 6, HBD 2, PSA 105.68, QED 0.28
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3C(F)(F)F)C(=O)CCC2)cc1
InChIKey: UXDGDQYUYBHVLZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 455.48, ALogP 5.23, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): O=C(c1ccc(O)c(O)c1)c1nccc2cc(O)c(O)cc12
InChIKey: MXJOCCQOPDSMHV-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 297.27, ALogP 2.29, HBA 6, HBD 4, PSA 110.88, QED 0.43
Compound (SMILES): COc1cc2c(C(=O)c3ccc(O)c(O)c3)nc(C(=O)O)cc2c(Br)c1O
InChIKey: GUWSZCONKNJQQX-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.2, ALogP 3.05, HBA 7, HBD 4, PSA 137.18, QED 0.36
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)cn1
InChIKey: JQYDMMQKMWOQEF-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.65, ALogP 4.42, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1ccc(C(=O)c2nc(C(=O)O)cc3cc(OC)c(OC)cc23)cc1O
InChIKey: IQSBFNXCTOJXNY-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 383.36, ALogP 2.9, HBA 7, HBD 2, PSA 115.18, QED 0.62
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CCC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: ZSJLKPFKJJRRGN-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 463.49, ALogP 1.64, HBA 5, HBD 2, PSA 124.09, QED 0.57
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(N)CCS(N)(=O)=O)C2
InChIKey: ANDSYCDCWZVJBU-XPGHFMRJSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 566.79, ALogP 1.61, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(N)CCC#N)C2
InChIKey: WNJBAMXXDDUSRG-XFSSTXOUSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 512.72, ALogP 3.24, HBA 5, HBD 2, PSA 116.29, QED 0.58
Compound (SMILES): O=C(Cc1ccc(OCCCCc2ccccc2)cc1)Nc1ccc(CCCc2nnn[nH]2)cc1
InChIKey: ULPYANATLILVST-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 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 469.59, ALogP 4.96, HBA 5, HBD 2, PSA 92.79, QED 0.27
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cc(F)cc(F)c1)N/C(=N/c1cccnc1)NC#N
InChIKey: UOHSXGWRHRNIMP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.24, ALogP 2.96, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Br)C(c2ccc(O)cc2)C1.CS(=O)(=O)O
InChIKey: LZUHKFHHJRXFNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dopamine receptor D2 agonist activity was determined for inhibition of the constrictor response to electrical stimulation in an isolated perfused rabbit ear artery preparation
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.28, ALogP 3.74, HBA 4, HBD 3, PSA 63.93, QED 0.55
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-HNOPWVNASA-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 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1333.61
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)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: HIRORZRJMOACBO-ASBWPPIMSA-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 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1331.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C[C@]13C[C@H]4C[C@H](C[C@H](C4)C1)C3)C2
InChIKey: OVIRLFYMFKVGMU-NWJVZSKRSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 578.86, ALogP 6.21, HBA 3, HBD 1, PSA 66.48, QED 0.44
Compound (SMILES): O=C(Nc1ccc(CCCc2nnn[nH]2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: GIQFEZVSDARBCM-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 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 464.53, ALogP 4.75, HBA 6, HBD 2, PSA 105.68, QED 0.33
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: VWXQCJYCNKGDEL-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.71, ALogP 3.33, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): COc1ccccc1CC1=C(Nc2ccc(C3=NNC(=O)CC3C)cc2)CCCC1=O
InChIKey: COEVDPWUZRPZIC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 417.51, ALogP 4.22, HBA 5, HBD 2, PSA 79.79, QED 0.74
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3F)C(=O)CCC2)cc1F
InChIKey: VDLINFRONRFGGR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 423.46, ALogP 4.49, HBA 4, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): CC(=O)NCC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: OSXWQCSWNZWUDG-VYCLJVNGSA-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 486.68, ALogP 3.46, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C1(CNC(=O)O1)C2
InChIKey: RHXIJMSJHBWVDD-DGACUGMISA-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 456.61, ALogP 3.68, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccccc1)N1CCN(c2ccccc2C)CC1
InChIKey: BZKVKMVLJFZIQQ-RQZHXJHFSA-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.56, ALogP 4.95, HBA 4, HBD 0, PSA 39.15, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C
InChIKey: OWGWRRGCIDUMDR-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.74, ALogP 5.64, HBA 4, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): CCCN(CC1CC1)C(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C
InChIKey: GSWNCDGHDVBUQH-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 432.8, ALogP 6.42, HBA 4, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): COC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cc(C)cc2C)s1
InChIKey: VXSSRLZOYFLVBO-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 333.41, ALogP 3.81, HBA 5, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc([Si](C)(C)C)cc23)CC1
InChIKey: XOJMULROLUBKEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 164.82 nM (pChEMBL 6.78000020980835)
Descriptors: MW 284.48
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C1CNC(=O)N1)C2
InChIKey: FSLYAGAKVJQCBD-KZVAKWDOSA-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 514.69, ALogP 2.29, HBA 4, HBD 3, PSA 107.61, QED 0.56
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](C(=O)[C@H](N)CC(N)=O)C2
InChIKey: FUVLBFHIEHVTRJ-BMWKMAGWSA-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 501.69, ALogP 2.51, HBA 5, HBD 2, PSA 123.56, QED 0.59
Compound (SMILES): N#CN/C(=N\C(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl)Nc1cccnc1
InChIKey: PCQPNLGLGNWDNM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.13, ALogP 3.7, HBA 4, HBD 3, PSA 102.2, QED 0.22
Compound (SMILES): O=C(O)CCCc1ccc(C(=O)NCc2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: ASIJUEKTYNGSNT-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.53, ALogP 5.15, HBA 4, HBD 2, PSA 88.52, QED 0.35
Compound (SMILES): CNC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cc(C)cc2C)s1
InChIKey: WNFQUYWUNGWFPL-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 332.43, ALogP 3.38, HBA 4, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): Cc1cccc(C(=O)NC(/N=C(\NC#N)Nc2cccnc2)C(C)(Cl)Cl)c1
InChIKey: YDSGFVBWOIKUOS-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 405.29, ALogP 3.18, HBA 4, HBD 3, PSA 102.2, QED 0.23
Compound (SMILES): O=C(Cc1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1)NCc1ccc(-c2nn[nH]n2)cc1
InChIKey: VRNGVHXOTQCSCX-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 500.56, ALogP 5.01, HBA 6, HBD 2, PSA 105.68, QED 0.3
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(/N=N/c3cc4ccccc4cc3O)cc2)s1
InChIKey: IOYBPHQEXJWXQK-GHVJWSGMSA-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 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 424.51, ALogP 5.53, HBA 7, HBD 2, PSA 104.01, QED 0.41
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CN1C(=O)CNC1=O)C2
InChIKey: VKCKRALUDJZNMN-PHXCCWLDSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.66, ALogP 2.49, HBA 5, HBD 2, PSA 107.02, QED 0.59
Compound (SMILES): CC(C)CC1NC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: RSSKQQUKMAAQJL-FNZAGENKSA-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 541.76, ALogP 4.46, HBA 4, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): O=C(O)c1ccc(COCc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: FMGLZKFNKJDYEA-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 449.51, ALogP 6.38, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): Cc1cccc(C(C)(C)C)c1NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIKey: DRTMLAYVNGCMLY-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 403.55, ALogP 5.66, HBA 5, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(=O)C1=O)C2
InChIKey: PGAUQYJGPBUCRZ-ZTEVPRNISA-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 499.63, ALogP 2.57, HBA 5, HBD 1, PSA 103.86, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CN1CC[C@H](N)C1=O)C2
InChIKey: SMTSPXQKAISTBU-KXPNLRIWSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 542.75, ALogP 2.17, HBA 5, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): O=C(O)CCCc1ccc(NC(=O)Cc2ccc(OCc3ccc4ccc(Cl)cc4n3)cc2)cc1
InChIKey: SEQHITCRNMCEMH-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 488.97, ALogP 6.06, HBA 4, HBD 2, PSA 88.52, QED 0.28
Compound (SMILES): CC(C(N)=O)[C@@H](N)C(=O)[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: ROLGRBIPLHLTHU-ZNFYXGPVSA-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 515.72, ALogP 2.76, HBA 5, HBD 2, PSA 123.56, QED 0.58
Compound (SMILES): O=C(O)CCCc1ccc(NC(=O)Cc2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: VAZMZVAQTRGQHQ-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 454.53, ALogP 5.4, HBA 4, HBD 2, PSA 88.52, QED 0.33
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIKey: YKIPORXJATYHIG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of mouse p56 Lck tyrosine kinase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 361.47, ALogP 4.67, HBA 5, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)N/C(=N\C(NC(=O)c1ccc(Cl)cc1)C(C)(C)C)Nc1cccnc1
InChIKey: YWEVIYPMZGZZOP-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 467, ALogP 2.7, HBA 5, HBD 3, PSA 115.79, QED 0.45
Compound (SMILES): O=C(Cc1ccc(OCc2ccc3ccccc3n2)cc1)Nc1ccc(Cc2nnn[nH]2)cc1
InChIKey: OCERQFVWAYORAU-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 450.5, ALogP 4.1, HBA 6, HBD 2, PSA 105.68, QED 0.37
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)c3ccccc3)nc2C)c(C)c1
InChIKey: LEOANBUEWRQPOF-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 379.49, ALogP 4.88, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): CN1CC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: MKBUVNCINSZLGY-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.68, ALogP 3.39, HBA 4, HBD 0, PSA 78, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1OC
InChIKey: FVLACUSBWOWYAL-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 = 310000 nM (pChEMBL 3.509000062942505)
Descriptors: MW 385.42, ALogP 4.57, HBA 5, HBD 1, PSA 73.34, QED 0.54
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)Cc1c[nH]cn1)C2
InChIKey: AQCMDBDNERGAJQ-DMBDEIPHSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 638.84, ALogP 2.32, HBA 6, HBD 4, PSA 167.35, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c1
InChIKey: VBEVBDNLVNTAEQ-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 = 320000 nM (pChEMBL 3.494999885559082)
Descriptors: MW 353.43, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(-c2nn[nH]n2)cc1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: LNVWENSCRCDQIR-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 514.59, ALogP 5.57, HBA 6, HBD 2, PSA 105.68, QED 0.28
Compound (SMILES): O=C(O)c1cc2ccccc2c(/N=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O
InChIKey: SVWTXANWDCROMS-GHVJWSGMSA-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 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 454.49, ALogP 4.92, HBA 8, HBD 3, PSA 141.31, QED 0.35
Compound (SMILES): CC(Nc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: QPAIAAWBFFTOPZ-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 265.36, ALogP 3.16, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): c1ccc(-c2ccccc2NCC2=NCCN2)cc1
InChIKey: RJDGUOVDCSODNG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 251.33, ALogP 2.77, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1C(F)(F)F
InChIKey: BIERQYNFZBWBRU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.67, ALogP 6.65, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)c1ccncc1)C2
InChIKey: HLXXQCXRVPQYRE-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 = 79 nM (pChEMBL 7.099999904632568)
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(CCc4ccccc43)CC1)[C@@H](N1CCNC1=O)C2
InChIKey: KWNDVCGBDHUWCG-LIXHSBQKSA-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 471.67, ALogP 3.52, HBA 3, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2F)C(c2ccc(O)cc2)C1.CS(=O)(=O)O
InChIKey: DNBITVJQNPXOET-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dopamine receptor D2 agonist activity was determined for inhibition of the constrictor response to electrical stimulation in an isolated perfused rabbit ear artery preparation
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 329.37, ALogP 3.12, HBA 4, HBD 3, PSA 63.93, QED 0.6
Compound (SMILES): CCCCc1nc2c(C)cnc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GCEPCIJDUCGARX-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 467.53, ALogP 4.68, HBA 7, HBD 2, PSA 122.47, QED 0.34
Compound (SMILES): CCSc1nc2c(C)scc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QIFKQHNMBDPDSC-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.58, ALogP 5.41, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): CN(C(=O)Cc1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(CCCC(=O)O)cc1
InChIKey: LVGJLCAJMFGBBX-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 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 468.55, ALogP 5.43, HBA 4, HBD 1, PSA 79.73, QED 0.34
Compound (SMILES): O=C(Cc1ccc(OCc2ccc3ccccc3n2)cc1)Nc1ccc(CCCc2nnn[nH]2)cc1
InChIKey: JHZXPWQLULXNIV-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 478.56, ALogP 4.68, HBA 6, HBD 2, PSA 105.68, QED 0.3
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)Cc1nnn[nH]1)C2
InChIKey: JKTUEPGFZMZOAR-AOLGGSBGSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 554.72, ALogP 2.2, HBA 7, HBD 3, PSA 141.17, QED 0.45
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)Cc1ccncc1)C2
InChIKey: VMHDOEZJJPNJJT-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 563.76, ALogP 4.08, HBA 5, HBD 2, PSA 99.6, QED 0.5
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Br)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: JWDFABXGRAXHNT-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 470.16, ALogP 3.44, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCCc1ccccc1)C2
InChIKey: PBKNULAUHODHIM-BXLMYXQVSA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 548.79, ALogP 5.63, HBA 3, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): Cc1cc(Br)cc(C)c1NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIKey: DATBTZXMDPSUJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of mouse p56 Lck tyrosine kinase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 440.36, ALogP 5.43, HBA 5, HBD 2, PSA 80.32, QED 0.67
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)c1ccc(CCNC(=O)c2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: FEYMVGYQNSCODN-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 629.74, ALogP 6.37, HBA 6, HBD 2, PSA 114.46, QED 0.18
Compound (SMILES): CC(=O)Nc1nc(-c2ccccn2)cc2ccccc12
InChIKey: VKWDSOZPEYCKHD-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 = 13000000 nM (pChEMBL 1.8860000371932983)
Descriptors: MW 263.3, ALogP 3.26, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC1NC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: XKRAXWBJKDBLFM-GERBILSOSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.68, ALogP 3.43, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): CCCCC(C)(C)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N
InChIKey: YZTXIUCAYUNLHB-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 426.95, ALogP 4.36, HBA 4, HBD 3, PSA 102.2, QED 0.19
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C3CC(O)CN3C1=O)C2
InChIKey: WBFAZXFLVKDXPO-PAIAWPPISA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 541.71, ALogP 2.89, HBA 5, HBD 1, PSA 98.23, QED 0.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCN)C2
InChIKey: HRJSXSSUQRUMKA-VNHOOUBUSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 601.81, ALogP 1.71, HBA 6, HBD 4, PSA 164.69, QED 0.3
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(N)CS(N)(=O)=O)C2
InChIKey: QMSVWHNHZZVHTH-HMCJUOSXSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.76, ALogP 1.22, HBA 6, HBD 3, PSA 152.66, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(Nc3ccc(S(=O)(=O)N(CCO)CCO)cc3)ccc(O)c21
InChIKey: RWRVDPVYYPGYQI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity with protein kinase C (PK-C) alpha bound to labeled [20-3H]-PDBU at a conc of 30 ug/mL
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 482.51, ALogP 1.89, HBA 8, HBD 4, PSA 144.24, QED 0.28
Compound (SMILES): O=C(NC(NC(=S)Nc1cccnc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIKey: NGYTUKPJYXGBDF-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.17, ALogP 4.15, HBA 3, HBD 3, PSA 66.05, QED 0.38
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c4scc(C)c4ncn23)c(S)cc1Cl
InChIKey: RMRQBGAYOVPHPI-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 425.95, ALogP 3.7, HBA 8, HBD 2, PSA 89.25, QED 0.49
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: QPBVMPSYTAHRNI-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 531.61, ALogP 3.2, HBA 5, HBD 2, PSA 124.09, QED 0.5
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3ccc4ccccc4n23)c(S)cc1Cl
InChIKey: OTNSBJCOIDJKPV-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 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 404.9, ALogP 3.93, HBA 6, HBD 2, PSA 76.36, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(CC(=O)O)C1=O)C2
InChIKey: WNESVHIUEBKESY-LUSSHDGUSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 542.7, ALogP 3.34, HBA 5, HBD 1, PSA 112.06, QED 0.55
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)C(F)(F)F
InChIKey: XYMYOQHYWDKQLT-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.66, ALogP 6.07, HBA 3, HBD 1, PSA 54.88, QED 0.42
Compound (SMILES): Cc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VORNGVYSIPQDMN-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.68, ALogP 4.73, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)C1=CCC(=O)N=C1)C2
InChIKey: UCRBDPQOKDYQKA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 565.74, ALogP 3.37, HBA 5, HBD 2, PSA 116.14, QED 0.53