lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/N=C(\S)NCC#CCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: YXZRGSPUPBPBBQ-BNRLSTEOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 847.14, ALogP 5.56, HBA 7, HBD 6, PSA 158.38, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)NCC#CCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: QJGASVJTWTYJAK-LYOGXYCBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 874.14, ALogP 6.58, HBA 8, HBD 5, PSA 172.32, QED 0.07
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CNCc3ccccc3OC)c2=O)c1
InChIKey: QUAHGERGEDVAKS-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 535.59, ALogP 4.68, HBA 7, HBD 1, PSA 74.49, QED 0.32
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc(Cl)c(Cl)c1
InChIKey: UNRHIWWATTUBJF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.2, ALogP 3.33, HBA 6, HBD 2, PSA 94.2, QED 0.76
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COc1cccc(NCc2coc3nc(N)nc(N)c23)c1
InChIKey: ZOGWMLAEHZGMOA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 > 31300 nM (pChEMBL 4.504000186920166)
Descriptors: MW 285.31, ALogP 2.01, HBA 7, HBD 3, PSA 112.22, QED 0.67
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
InChIKey: NMARPFMJVCXSAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.43, ALogP 2.82, HBA 7, HBD 2, PSA 101.21, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: USGGSIVMQBZIHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.36, ALogP 1.27, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): Cc1c(-c2cccc(F)c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: FZQYYCQNCZUSQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 508.54, ALogP 4.02, HBA 6, HBD 0, PSA 60.13, QED 0.34
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: KOYYNTVXZJGAPD-PASJKQFYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 796.03, ALogP 5.98, HBA 7, HBD 6, PSA 201.08, QED 0.02
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCC/N=C(\S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: XMPIKRAPEVQBFH-SAKJEASGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 782.11, ALogP 7.39, HBA 5, HBD 6, PSA 131.92, QED 0.02
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: KSVRHWYBXURNCF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 293.39, ALogP 1.63, HBA 3, HBD 2, PSA 57.61, QED 0.81
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor of rat cortical membranes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.34, ALogP -0.61, HBA 9, HBD 3, PSA 119.31, QED 0.69
Compound (SMILES): COC(=O)C(=N)/C=C(\O)c1ccc(F)c(F)c1
InChIKey: ATRLWQXZRFKGGU-BIIQMUQRSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 241.19, ALogP 2.06, HBA 4, HBD 2, PSA 70.38, QED 0.48
Compound (SMILES): N/C(=C\C(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: ZSRWYPGHSHDYKN-YWEYNIOJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.08, ALogP 2.1, HBA 3, HBD 2, PSA 80.39, QED 0.64
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CN)ccc23)cc1
InChIKey: JGAUQCSCABMOTB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.62, ALogP 4.13, HBA 7, HBD 2, PSA 112.65, QED 0.38
Compound (SMILES): Cc1c(CNc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: SOEDHSVWTZWFIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: QJWWZBWMLPVXMI-WHIWUVKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 811.11, ALogP 5.41, HBA 7, HBD 6, PSA 158.38, QED 0.03
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(Cl)cc3)cnc2n1
InChIKey: GQYLDCYVZGDUET-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.74, ALogP 1.85, HBA 7, HBD 3, PSA 115.63, QED 0.68
Compound (SMILES): Cc1c(CSc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: UXHWDAJRTNZWPO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 331.83, ALogP 3.44, HBA 6, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: XFYVUTWRZYOMNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.38, ALogP 1.37, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIKey: IMNTVVOUWFPRSB-JWQCQUIFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 401.51, ALogP 5.43, HBA 3, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCc3ccccc3C)c2=O)c1F
InChIKey: OCLDXLGPCMTSQA-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 537.58, ALogP 5.12, HBA 6, HBD 1, PSA 65.26, QED 0.32
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(CN2CC[C@H](O)C2)C1
InChIKey: PEQOZYFAQULPER-ZVAWYAOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor of rabbit vas deferens
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 390.44, ALogP 0.26, HBA 6, HBD 1, PSA 107.23, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)cn(C)c2c1
InChIKey: JFZCDDNWAVSNEV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 548.62, ALogP 4.45, HBA 8, HBD 1, PSA 112.93, QED 0.34
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(N)=O)ccc23)cc1
InChIKey: MWZFOVILFVOLMJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 533.61, ALogP 3.77, HBA 7, HBD 2, PSA 129.72, QED 0.37
Compound (SMILES): CCCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
InChIKey: GXLRFNYVOBFUES-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 320.43, ALogP 2.57, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CCCCCNC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: BBPRUNPUJIUXSE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.54, ALogP 4.12, HBA 5, HBD 2, PSA 101.66, QED 0.51
Compound (SMILES): CCC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: WJVLEIDMFWNIAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 307.44, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Cl)c1OC
InChIKey: CQFIGXQADSIOPJ-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 326.82, ALogP 2.57, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)(C)CCCCCCN2CCCCC2)c2c1CC(C)(C)O2
InChIKey: ONCMLZSYEBMPOM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 428.66, ALogP 6.42, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): Cc1c(-c2ccc3oc4ccccc4c3c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: OMMOEEIMVKATBO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 580.64, ALogP 5.78, HBA 7, HBD 0, PSA 73.27, QED 0.22
Compound (SMILES): CC(C)CC(NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)C(F)(F)C(=O)N1CCOC(CCN)C1
InChIKey: BDLMJZOINZIDFC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 880.02, ALogP 1.66, HBA 11, HBD 5, PSA 227.8, QED 0.08
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: JXJSFUYIFVZHMV-XMCIUJAFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 825.11, ALogP 0.71, HBA 10, HBD 7, PSA 217.02, QED 0.04
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2CCCC2)CC1
InChIKey: CFBQXKZORDHMFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 359.51, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CCCC2)CC1
InChIKey: MASHBMNBCHERNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 331.46, ALogP 2.12, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2CC3CCCC3C2)CC1
InChIKey: PYPMVMZOGNRNTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 399.58, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)C2CC3CCCC3C2)CC1
InChIKey: NAXZMTDAZILOQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 385.55, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2cc(F)cc(F)c2)C(CN2CC[C@H](O)C2)C1
InChIKey: WLZKXQIQNDDGFA-ZVAWYAOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor of rabbit vas deferens
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 381.42, ALogP 0.63, HBA 4, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): CCC(=O)C1C(c2ccccc2)CC2CCC1N2C
InChIKey: DIUKYLDNTDXXKT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 257.38, ALogP 3.23, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): CCCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
InChIKey: PPAUVJZNYKISEQ-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 385.3, ALogP 3.07, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCCCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
InChIKey: HECDGIYPWMEZGS-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 334.46, ALogP 2.96, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O
InChIKey: CQEIHZMCJGGOEX-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 323.35, ALogP 1.52, HBA 6, HBD 2, PSA 104.94, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ncccc1C(=O)O
InChIKey: GOZQEUPXDXNBKY-YAUBYZHOSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WVM4
Assay: Ability to inhibit prenylated protein methyltransferase (PPMTase) in cell free systems
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 359.54, ALogP 6.29, HBA 3, HBD 1, PSA 50.19, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccc(N)cc1C(=O)O
InChIKey: FKEMAUMWEMJROF-IJUJUXHTSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WVM4
Assay: Ability to inhibit prenylated protein methyltransferase (PPMTase) in cell free systems
Measurement: Ki = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 373.56, ALogP 6.48, HBA 3, HBD 2, PSA 63.32, QED 0.28
Compound (SMILES): CC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: RCGVWUMVXGRSPC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 293.41, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c(N(C)C)c(C)c2c1OC(C)(C)C2
InChIKey: QQVVVKMUKKGGQC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.7, ALogP 7.58, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNS(=O)(=O)c1ccc(C)cc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: NNQODUOMNQJFAW-QYCYOEPQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 849.15, ALogP 7.78, HBA 6, HBD 5, PSA 153.7, QED 0.04
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(N)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: KKUQWVRSCCUOLF-QYGLOMESSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 737.99, ALogP 6.16, HBA 5, HBD 6, PSA 162.65, QED 0.06
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCn1cccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: AMFUCDYNIZIDTP-HQBNBSFASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 745.02, ALogP 8, HBA 5, HBD 4, PSA 112.46, QED 0.06
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCn1cccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: CPSOBBIPRDHWCX-ZVRNFFRTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 730.99, ALogP 7.61, HBA 5, HBD 4, PSA 112.46, QED 0.07
Compound (SMILES): CCCN1CCC[C@H]1CNC(=O)c1c(O)ccc(Br)c1OC
InChIKey: SCMOLCMJRRMFEV-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.28, ALogP 2.77, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CCCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1O
InChIKey: HEKGCOHQFZQHCJ-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 371.28, ALogP 2.77, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): N/C(=C\C(=O)c1ccc(F)c(F)c1)C(=O)O
InChIKey: GFIDQVBSKJRAFE-YWEYNIOJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 227.17, ALogP 1.07, HBA 3, HBD 2, PSA 80.39, QED 0.6
Compound (SMILES): CCC(=O)C1C(c2ccc(C(C)(C)C)cc2)CC2CCC1N2C
InChIKey: WZYNIEYWUWEBLZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 313.49, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(F)c(Cl)c1
InChIKey: CZVKMJPBXXSQDZ-YWEYNIOJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 244.6, ALogP 2.03, HBA 3, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): CC(=O)NCC#CCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: KPEAUNCJIVUEQJ-LMBHXRIZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 790, ALogP -0.44, HBA 10, HBD 6, PSA 221.73, QED 0.11
Compound (SMILES): CCCCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(C)c2c1OC(C)(C)C2
InChIKey: QZADXWOGWYMHCN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.69, ALogP 8.29, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): CCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(C)c2c1OC(C)(C)C2
InChIKey: BVAIDKNIRGVTOY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.58, ALogP 6.73, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N(C)C)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: DRBIXQOMWOMZPW-SWLYDDGOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 783.07, ALogP 0.94, HBA 9, HBD 7, PSA 207.79, QED 0.04
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)C(F)(F)C(=O)N1CCOC(CCN)C1
InChIKey: ZRRTXYZBNRRMDM-KFKRJCRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 847.09, ALogP 5.66, HBA 7, HBD 6, PSA 158.38, QED 0.03
Compound (SMILES): Cc1c(-c2ccc3ccccc3c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: AFCPJYKILBIDSA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 540.61, ALogP 5.03, HBA 6, HBD 0, PSA 60.13, QED 0.26
Compound (SMILES): C=Cc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1
InChIKey: UGLFKYQXIPZTIE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 516.59, ALogP 4.52, HBA 6, HBD 0, PSA 60.13, QED 0.31
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccccc2)C(CN2CC[C@H](O)C2)C1
InChIKey: DOKIXXRTJKWZED-ZVAWYAOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor of rabbit vas deferens
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.44, ALogP 0.36, HBA 4, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): CC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2C
InChIKey: VFHWZFOARRJNNR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 261.34, ALogP 2.98, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CC(=O)C1C(c2ccccc2)CC2CCC1N2C
InChIKey: IXBQQRJVGUUKAO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 243.35, ALogP 2.84, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: KBJZPNMDKSNLIZ-QMMMGPOBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): CCCCCCCCCCC1(C(=O)Nc2c(C)ccc3c2OC(C)(C)C3)CCCC1
InChIKey: PNUYJSCEMRPUDP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.65, ALogP 7.74, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNP(=O)(Oc1ccccc1)Oc1ccccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: JYTPTLAXGLKOFL-YPWRFBJASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 927.14, ALogP 10.35, HBA 7, HBD 5, PSA 155.09, QED 0.03
Compound (SMILES): NCCC1CN(C(=O)C[C@H](O)C(CC2CCCCC2)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccccc2)NS(=O)(=O)N2CCOCC2)CCO1
InChIKey: CQKVNPXXMLGRSE-HUFZRYMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 760.96, ALogP 0, HBA 10, HBD 6, PSA 221.31, QED 0.12
Compound (SMILES): C/N=C(\S)NCCCCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@H](O)C(F)(F)C(=O)N1CCOC(CCN)C1
InChIKey: KANGMEUNRFEJHT-HUFZRYMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 861.09, ALogP 0.95, HBA 10, HBD 7, PSA 217.02, QED 0.04
Compound (SMILES): NCCC1CN(C(=O)C[C@H](O)C(CC2CCCCC2)NC(=O)C(CC#CCNC=O)NC(=O)C(Cc2cccc3ccccc23)Cc2cccc3ccccc23)CCO1
InChIKey: YHWBUOKQPGXDCB-BNRLSTEOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 802.03, ALogP 4.8, HBA 7, HBD 5, PSA 163.09, QED 0.05
Compound (SMILES): CC(=O)NCC#CCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: JFOHYFRGADOZJK-YECNPVCESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 816.06, ALogP 5.19, HBA 7, HBD 5, PSA 163.09, QED 0.09
Compound (SMILES): COC(=O)C(=O)/C=C(\O)c1ccc(Br)cc1
InChIKey: VVXPHNFANFKOJY-TWGQIWQCSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 285.09, ALogP 2.09, HBA 4, HBD 1, PSA 63.6, QED 0.4
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c(N)c(C)c2c1OC(C)(C)C2
InChIKey: TWXRBDOKQGWRLE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 416.65, ALogP 7.09, HBA 3, HBD 2, PSA 64.35, QED 0.3
Compound (SMILES): CCCCCCCCCCC1(C(=O)Nc2c(C)c(Cl)c(C)c3c2OC(C)(C)C3)CCCC1
InChIKey: XHIPMDNGQJTSOZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.12, ALogP 8.7, HBA 2, HBD 1, PSA 38.33, QED 0.33
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)ccc(Cl)c1OC
InChIKey: IBUGWYFNHKGWRI-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 312.8, ALogP 2.27, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ZYJPPDIAAZFKCO-YWEYNIOJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.61, ALogP 1.8, HBA 5, HBD 2, PSA 117.74, QED 0.28
Compound (SMILES): COC(=O)C(=O)/C=C(\O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QPPPURFSYWVNOG-UITAMQMPSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.64, ALogP 1.89, HBA 6, HBD 1, PSA 106.74, QED 0.23
Compound (SMILES): CCC(=O)C1C(c2ccc(C(C)C)cc2)CC2CCC1N2C
InChIKey: BVSOMKYAWFJCTH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 299.46, ALogP 4.36, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CCc1ccc(C2CC3CCC(C2C(C)=O)N3C)cc1
InChIKey: CYTVYJHGEHBALQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 271.4, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Cl)c1O
InChIKey: GNUARZZEUPYJBU-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 312.8, ALogP 2.27, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)C(CN2CC[C@H](O)C2)C1
InChIKey: ORHHLDSDCYBOHB-ZVAWYAOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor of rabbit vas deferens
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.44, ALogP 0.26, HBA 6, HBD 1, PSA 107.23, QED 0.57
Compound (SMILES): NC(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: KBJZPNMDKSNLIZ-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70712
Assay: Ability to inhibit kynureninase was determined in a competitive inhibition assay.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): CCCCCCCCCCC1(C(=O)Nc2c(C)cc(C)c3c2OC(C)(C)C3)CCCC1
InChIKey: IEFXMGZBEZKSAM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.67, ALogP 8.05, HBA 2, HBD 1, PSA 38.33, QED 0.36
Compound (SMILES): CCCCCCCCCCC1(C(=O)Nc2cccc3c2OC(C)(C)C3)CCCC1
InChIKey: JTOROIYOKKKESY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.62, ALogP 7.43, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: IEFYZYNWWLPCJV-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 467.54, ALogP 2.28, HBA 6, HBD 2, PSA 101.73, QED 0.67
Compound (SMILES): Cc1cc(/C(O)=C/C(=O)C(=O)O)ccc1Cl
InChIKey: OGGFVAMSJLJOQN-UITAMQMPSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 240.64, ALogP 2.2, HBA 3, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): N/C(=C\C(=O)c1cccc(Cl)c1)C(=O)O
InChIKey: JHYYNTDHMWDNSY-YVMONPNESA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 225.63, ALogP 1.45, HBA 3, HBD 2, PSA 80.39, QED 0.6
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C(c2ccccc2)C1
InChIKey: MIBJALISUVUJMQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: relative affinity against dopamine transporter using WIN-35428 as radioligand
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 276.38, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C(NC(=O)C1CCCNC1)C2
InChIKey: GKJSTVGECPXHHP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonistic activity against Oxytocin receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 513.75, ALogP 3.61, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): COC(=O)C(=O)/C=C(\O)c1ccc(Cl)c(C)c1
InChIKey: SWCPGOROHFKDSO-POHAHGRESA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 254.67, ALogP 2.29, HBA 4, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): CN/C(S)=N\CCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N(C)OC
InChIKey: LCCDMIBJLDPSSR-KLQRRAJASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 742, ALogP 5.86, HBA 6, HBD 5, PSA 132.36, QED 0.03
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC1CCCCC1)NC(=O)C(CCCC/N=C(/S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: ZAZTWBIXYDMKTI-FMBQCHBFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 808.15, ALogP 7.92, HBA 5, HBD 6, PSA 131.92, QED 0.02
Compound (SMILES): CC(C)CC(NC(=O)C(CCCC/N=C(/N)N[N+](=O)[O-])NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: DJMRLHSCDBTTMM-ADGZEHFQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 811.98, ALogP 0.86, HBA 11, HBD 6, PSA 257.08, QED 0.03
Compound (SMILES): C/N=C(\S)NCC#CCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
InChIKey: PMGOEWJGCKXYHF-XMCIUJAFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 821.08, ALogP -0.07, HBA 10, HBD 7, PSA 217.02, QED 0.05
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1OC
InChIKey: JJYGMNQCYKVCSO-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.28, ALogP 2.52, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1OC
InChIKey: GGEDSWLSSJZGKV-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 320.43, ALogP 2.48, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(O)c1ccc2oc3ccccc3c(=O)c2c1
InChIKey: JNPRWSKMJDGYAN-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 240.21, ALogP 2.64, HBA 3, HBD 1, PSA 67.51, QED 0.66
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(F)c1O
InChIKey: MLQJUWHDLUCERD-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 296.34, ALogP 1.75, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): N[C@H](C(=O)N1CCSC1)C1CCCCC1
InChIKey: NEBWHDJOHHYIFW-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human Dipeptidylpeptidase IV
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 228.36, ALogP 1.43, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): NCCC1CN(C(=O)C[C@H](O)C(CC2CCCCC2)NC(=O)C(CC#CC/N=C(/N)N[N+](=O)[O-])NC(=O)C(Cc2cccc3ccccc23)Cc2cccc3ccccc23)CCO1
InChIKey: NBTFDIRGPYGYED-KZJGJEHLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 861.06, ALogP 4.15, HBA 9, HBD 6, PSA 227.54, QED 0.03
Compound (SMILES): COC(=O)C(=O)/C=C(\O)c1cccc(F)c1F
InChIKey: SBIPUQAXHNWESL-YVMONPNESA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 242.18, ALogP 1.61, HBA 4, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCC/N=C(/S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FSGCSGPTSJSHHI-PASJKQFYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 768.08, ALogP 7, HBA 5, HBD 6, PSA 131.92, QED 0.02
Compound (SMILES): COc1cc(Cn2cncc2CCN2CCN(c3cccc(Cl)c3)C(=O)C2)ccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CPUPJBLXXHGNPV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 569.03, ALogP 6.17, HBA 5, HBD 0, PSA 50.6, QED 0.26
Compound (SMILES): CCN1/C(=C\C=C2CC(C)[n+]3c2n(CC)c2cc4ccccc4cc23)Sc2ccccc21.[I-]
InChIKey: AHXVWOAPGRNLSW-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of Tachykinin receptor 1 of rat forebrain tissue
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.62, ALogP 6.92, HBA 3, HBD 0, PSA 12.05, QED 0.32
Compound (SMILES): COc1ccccc1CNC[C@@H](C)n1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: HCBZABVVDVASTO-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 553.58, ALogP 4.82, HBA 7, HBD 1, PSA 74.49, QED 0.3
Compound (SMILES): CCc1ccc(CN[C@@H](C)Cn2c(=O)c(-c3cccc(OC)c3F)c(C)n(Cc3c(F)cccc3F)c2=O)o1
InChIKey: DZTZDGWFNHWZGV-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]- Gonadotropin-releasing hormone binding to cloned human Gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.57, ALogP 4.79, HBA 7, HBD 1, PSA 78.4, QED 0.31
Compound (SMILES): Nc1nc(N)c2c(CSc3ccccc3)coc2n1
InChIKey: IDRUEHBEYROHLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 272.33, ALogP 2.68, HBA 6, HBD 2, PSA 90.96, QED 0.71
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2coc3nc(N)nc(N)c23)c1
InChIKey: VQKKJBBJXLPRIS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 329.36, ALogP 2.04, HBA 8, HBD 2, PSA 112.66, QED 0.73
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: DVXJBULZBVBIFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 372.64, ALogP 3.98, HBA 6, HBD 2, PSA 94.2, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)C2CC3C=CC2C3)CC1
InChIKey: MVELEQDHPIOVCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 383.54, ALogP 2.93, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc(C)s2)CC1
InChIKey: TVCKSRUQZAILGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex.
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 359.5, ALogP 2.62, HBA 5, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCc3ccccc3)c2=O)c1
InChIKey: VXBUHYDJOPKQGI-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.57, ALogP 4.67, HBA 6, HBD 1, PSA 65.26, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C(Cl)C(Cl)CN1C(=O)[C@H](C)NC(=O)[C@@H]1C(c2cccnc2)CCN1C(=O)[C@H](CCCCN)NC(=O)c1cccnc1)C(=O)O
InChIKey: GFMHGFPPCYBUCK-HBUFSDLISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1669.78
Compound (SMILES): COc1ccc(C)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: CBEJYUZNCXVSSY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68