lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4Cl)C(=O)N32)C(O)O1
InChIKey: RIHVWVMASFXAPK-BRDHPUOJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.9, ALogP 0.13, HBA 7, HBD 3, PSA 134.27, QED 0.41
Compound (SMILES): Cc1cc2cc(N/C(=C\[N+](=O)[O-])N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: IIQCCZZOBVNRNJ-ORTNRGLGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 455.52, ALogP 2.82, HBA 7, HBD 2, PSA 120.96, QED 0.49
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4cccc(Cl)c4)C(=O)N32)C(O)O1
InChIKey: CPCMFDHSADMUTF-VNAVJBQCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.9, ALogP 0.13, HBA 7, HBD 3, PSA 134.27, QED 0.41
Compound (SMILES): O=C(NCc1cccnc1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CCc1ccccc1
InChIKey: YOZKFSHOKXTDCP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 659.03, ALogP 5.54, HBA 5, HBD 1, PSA 78.43, QED 0.28
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCC(N)=O)CCc2c(Br)cccc2C1
InChIKey: FFMSBNDTNMKRKM-FZQMEUAUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 910.91, ALogP 2.73, HBA 7, HBD 8, PSA 252.99, QED 0.03
Compound (SMILES): CCCCNC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCC(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: FWAGLFKWEVDSRV-HLFIXMOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 878.09, ALogP 2.65, HBA 7, HBD 10, PSA 280.81, QED 0.03
Compound (SMILES): O=C(CC1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)CCc1ccccc1)NCc1cccnc1
InChIKey: CJNVALOLKPITKX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 673.06, ALogP 5.93, HBA 5, HBD 1, PSA 78.43, QED 0.25
Compound (SMILES): CCCCNC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: ZPNZFRAEHFCFIV-SMSRQLSASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 864.06, ALogP 2.26, HBA 7, HBD 10, PSA 280.81, QED 0.03
Compound (SMILES): NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)Cc2ccccc2)CC[C@@H](c2ccccc2)CC1
InChIKey: LWKATFRVJVIWAQ-MQUMKURTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 883.07, ALogP 2.52, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: GQQXKKFJUWJZOU-VXKIADEDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.52, ALogP 0.63, HBA 7, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): O=C(NCC1CC1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccncc1
InChIKey: KGSICNXNFOBMJP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.97, ALogP 4.36, HBA 5, HBD 1, PSA 78.43, QED 0.45
Compound (SMILES): Oc1ccc(-c2[nH]c3ccccc3c2-c2ccc(O)cc2)cc1
InChIKey: MGOARPQWMKCCSF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells
Measurement: IC50 = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 301.35, ALogP 4.91, HBA 2, HBD 3, PSA 56.25, QED 0.49
Compound (SMILES): CC(C)(Cc1cc2ccccc2[nH]1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1
InChIKey: NENLHNHXZVQKPX-JWQCQUIFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.57, ALogP 3.98, HBA 4, HBD 3, PSA 75.08, QED 0.52
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
InChIKey: WJNQZXPCJCLCNG-JOCHJYFZSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.48, ALogP 4.06, HBA 4, HBD 2, PSA 65.28, QED 0.62
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C(=O)O)c1
InChIKey: WRZADKJELFGQCS-CLJLJLNGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 446.59, ALogP 4.47, HBA 4, HBD 3, PSA 72.8, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CNc1c(Nc3cnc(NC(=O)c4ccc(C)cc4)nc3)ncnc1O2
InChIKey: RTVHXNNSXUEZHY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 455.48, ALogP 4.3, HBA 9, HBD 3, PSA 123.18, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CNc1c(Nc3cnc(NC(=O)c4cccc(F)c4)nc3)ncnc1O2
InChIKey: NFZZVHIHSPLINV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.44, ALogP 4.13, HBA 9, HBD 3, PSA 123.18, QED 0.4
Compound (SMILES): COc1ccc2c(c1)Oc1ncnc(Nc3cnc(NC(=O)c4cccc(F)c4)nc3)c1NC2
InChIKey: NTWKVWULCGAPRC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 459.44, ALogP 4.13, HBA 9, HBD 3, PSA 123.18, QED 0.4
Compound (SMILES): CN1C2C=C(c3ccc4c(c3)Cc3ccccc3-4)CC1CC2
InChIKey: WCMJUQVXFGLIRF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 287.41, ALogP 4.51, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CN1C2C=C(C3c4ccccc4-c4ccccc43)CC1CC2
InChIKey: OAASRUWEEIXAQF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 287.41, ALogP 4.59, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1C2C=C(c3ccccc3-c3ccccc3)CC1CC2
InChIKey: QBMUMECEHYHKPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 275.4, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1ccccc1O
InChIKey: JOGJNLXOXOGNJI-AOYPEHQESA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 418.58, ALogP 4.48, HBA 4, HBD 3, PSA 55.73, QED 0.5
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(F)c1
InChIKey: KHAQBUWHUVJZFQ-CLJLJLNGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 420.57, ALogP 4.92, HBA 3, HBD 2, PSA 35.5, QED 0.54
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(Cl)c1C#N
InChIKey: FZFQYQCKFIOIRD-KAYWLYCHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.04, ALogP 5.3, HBA 4, HBD 2, PSA 59.29, QED 0.48
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1C(=O)c1cccc(C#N)c1
InChIKey: IPNWHQDAWHERHU-CLJLJLNGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 441.58, ALogP 4.29, HBA 4, HBD 2, PSA 76.36, QED 0.57
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc(OC)c2)cc1
InChIKey: OXVYMZAJPRGSLF-KRWDZBQOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 359.47, ALogP 3.05, HBA 5, HBD 2, PSA 59.95, QED 0.68
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@H](O)[C@H]1CCCN1Cc1ccccc1C#N
InChIKey: IFLUFFSBJVKYGR-SXOMAYOGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 427.59, ALogP 4.65, HBA 4, HBD 2, PSA 59.29, QED 0.55
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(Br)c1
InChIKey: GLHVIBUSWVRMQL-CLJLJLNGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.48, ALogP 5.54, HBA 3, HBD 2, PSA 35.5, QED 0.44
Compound (SMILES): CC(C)(Cc1cc2ccccc2s1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1
InChIKey: HCLQARMRCPEALF-DNQXCXABSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 433.62, ALogP 4.71, HBA 5, HBD 2, PSA 59.29, QED 0.54
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(F)c1F
InChIKey: OYEWEMKJQXRYAD-JWQCQUIFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.56, ALogP 5.05, HBA 3, HBD 2, PSA 35.5, QED 0.52
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1ccccc1C#N
InChIKey: IFLUFFSBJVKYGR-KAYWLYCHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 427.59, ALogP 4.65, HBA 4, HBD 2, PSA 59.29, QED 0.55
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: GJKSOGFGWQZGRL-XCVCLJGOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by spectrophotometric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 239.27, ALogP 2.87, HBA 3, HBD 2, PSA 63.32, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)Cc2ccccc2)CC[C@@H](c2ccccc2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1C(N)=O
InChIKey: GFASNSVXGRTMOT-DXRSDILLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 945.14, ALogP 4.86, HBA 7, HBD 10, PSA 266.28, QED 0.03
Compound (SMILES): CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc2C(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: CYDDENDZDWJUHS-FBJBKZHBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 897.09, ALogP 4.21, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]1CCCCN1C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: UHXXZAFTLUMNIB-KZKSJJABSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin by amidolytic assay using chromogenic S-2238 substrate
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 2220.4
Compound (SMILES): CCCCNC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc2C(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: QJORCENUVWFBGS-DFXQIWITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 926.14, ALogP 4.39, HBA 7, HBD 10, PSA 280.81, QED 0.03
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(F)c1O
InChIKey: JKMQBGLZDUBJJR-JWQCQUIFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.57, ALogP 4.62, HBA 4, HBD 3, PSA 55.73, QED 0.48
Compound (SMILES): COc1cccc(CN2CCC[C@@H]2[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c1O
InChIKey: ROZPFCVQFHWPAO-JWQCQUIFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 448.61, ALogP 4.49, HBA 5, HBD 3, PSA 64.96, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)cc3)c2)cc1
InChIKey: ZSMBKKLWWRPLBX-NTEUORMPSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P06278
Assay: Inhibitory activity against Bacillus licheniformis alpha amylase
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 393.46, ALogP 4.4, HBA 4, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)c(O)c3)c2)cc1
InChIKey: QIRNCTMNXYLSQM-YRNVUSSQSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P06278
Assay: Inhibitory activity against Bacillus licheniformis alpha amylase
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 409.46, ALogP 4.1, HBA 5, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): Oc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: OITCYCYIUVYFKQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 285.35, ALogP 5.21, HBA 1, HBD 2, PSA 36.02, QED 0.52
Compound (SMILES): O=C(Oc1cc(Cl)ccc1Cl)c1cc2cc(CCl)ccc2oc1=O
InChIKey: OZKMBTRSTVYGMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 383.61, ALogP 5.06, HBA 4, HBD 0, PSA 56.51, QED 0.27
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)c(OC)c(O)cc3oc12
InChIKey: ZTYHIXDBHBLOBX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.47, ALogP 5.04, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cnc(NC(=O)c4cccc(F)c4)nc3)c1NC2
InChIKey: JGAIDCNKHFJDFV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 489.47, ALogP 4.14, HBA 10, HBD 3, PSA 132.41, QED 0.36
Compound (SMILES): COc1ccc2c(c1)Oc1ncnc(Nc3cnc(NC(=O)c4ccc(F)cc4)nc3)c1NC2
InChIKey: ZEBIMTJXMINOMZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 459.44, ALogP 4.13, HBA 9, HBD 3, PSA 123.18, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]1CCCCN1C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: QVAVWYLBNALTPM-TVNHPFTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin by amidolytic assay using chromogenic S-2238 substrate
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 2508.66
Compound (SMILES): Oc1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: HRWBDGGFCFVAHP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 285.35, ALogP 5.21, HBA 1, HBD 2, PSA 36.02, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)CNc1cnc(Cl)nc1O2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SKHWZCADUOYVFN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibitory activity against FLT3 kinase in a HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.24, ALogP 6.16, HBA 5, HBD 3, PSA 88.17, QED 0.39
Compound (SMILES): O=C(Nc1ncc(Nc2ncnc3c2NCc2ccccc2O3)cn1)c1ccccc1
InChIKey: RPOCGEOKWIOQID-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.43, ALogP 3.98, HBA 8, HBD 3, PSA 113.95, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)CNc1c(Cl)ncnc1O2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XWLBLEFIOKFYBR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibitory activity against FLT3 kinase in a HTRF assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 470.24, ALogP 6.16, HBA 5, HBD 3, PSA 88.17, QED 0.39
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1
InChIKey: VNGWSBJQSMWRPW-KAYWLYCHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.59, ALogP 4.65, HBA 4, HBD 2, PSA 59.29, QED 0.55
Compound (SMILES): O=C(Nc1ccc2c(c1)C=Nc1c(Cl)ncnc1O2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RGGIEVPMRLEMRX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibitory activity against FLT3 kinase in a HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.22, ALogP 6.3, HBA 5, HBD 2, PSA 88.5, QED 0.34
Compound (SMILES): C[N+]1(CCl)C2C=C(c3ccccc3-c3ccccc3)CC1CC2
InChIKey: WDYVPLUNLVBVMN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 324.88, ALogP 5.31, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): COc1ccc2c(c1)CNc1c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc1O2
InChIKey: VUOWNDJTDONJAI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 441.45, ALogP 3.99, HBA 9, HBD 3, PSA 123.18, QED 0.42
Compound (SMILES): CC(C)=CCc1c(O)c(O)cc2c(=O)c3c(O)c4c(cc3oc12)OC(C)C4(C)C
InChIKey: ZYJVDWWKUSJAQY-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Burke plot and Dixon plot
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.44, ALogP 4.63, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): C=CC(C)(C)c1c(O)c(CC=C(C)C)c2oc3cc(O)c(O)cc3c(=O)c2c1O
InChIKey: QFYDCUMYVXSZFJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1ccc(C#N)cc1
InChIKey: AQUDJFYMRIDORP-KAYWLYCHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.59, ALogP 4.65, HBA 4, HBD 2, PSA 59.29, QED 0.55
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1ccccc1[N+](=O)[O-]
InChIKey: VSOVSIXEVLDGFM-CLJLJLNGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.58, ALogP 4.68, HBA 5, HBD 2, PSA 78.64, QED 0.37
Compound (SMILES): CN1C2C=C(c3cccc(-c4ccccc4)c3)CC1CC2
InChIKey: OECITYWBFXTMBT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 275.4, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2C=C(c3c[nH]c4ccccc34)CC1CC2
InChIKey: ZOMRBJBMKLVVRD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 238.33, ALogP 3.42, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
InChIKey: UIIGEZZURHDEDK-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Burke plot and Dixon plot
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 410.47, ALogP 5.04, HBA 6, HBD 3, PSA 100.13, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1
InChIKey: KDODYFOOJCIHGK-GIDUJCDVSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P06278
Assay: Inhibitory activity against Bacillus licheniformis alpha amylase
Measurement: IC50 = 87800 nM (pChEMBL 4.059999942779541)
Descriptors: MW 393.46, ALogP 4.4, HBA 4, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1
InChIKey: XCEAUELSIXURQB-UUILKARUSA-N
Target: Beta-amylase (SINGLE PROTEIN), Hordeum vulgare
UniProt: P16098
Assay: Inhibitory activity against barley beta amylase
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 409.46, ALogP 4.1, HBA 5, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1ccccc1
InChIKey: LKNPFZQVNZFLIC-VQHVLOKHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1cccc2c1CNc1c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc1O2
InChIKey: YVHBZMAYDURZMQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.45, ALogP 3.99, HBA 9, HBD 3, PSA 123.18, QED 0.42
Compound (SMILES): CCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc2C(N)=O)CCc2c(Br)cccc2C1
InChIKey: OUKGSDGGCYSRCO-VTRXTHFKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 947.94, ALogP 3.81, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3cc(O)c4c(c3oc12)C=CC(C)(C)O4
InChIKey: VDIZUJPZYMJMRS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.42, ALogP 4.71, HBA 6, HBD 3, PSA 100.13, QED 0.43
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccc(S(C)(=O)=O)c(C)c2)cc1
InChIKey: RVYGRHWGIWNMNK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.56, ALogP 2.76, HBA 6, HBD 2, PSA 84.86, QED 0.61
Compound (SMILES): C[C@H]1CCCC(C)(C)[C@@]1(O)/C=C/C=C\C(=O)O
InChIKey: XRNXMVZXLFUIQI-RPMWBOEFSA-N
Target: Abscisic acid 8'-hydroxylase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FH76
Assay: Inhibitory activity against recombinant CYP707A3 in Arabidopsis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 238.33, ALogP 2.76, HBA 2, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): CC(C)(Cc1csc2ccccc12)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1
InChIKey: BNJSVXAJEDIILM-DNQXCXABSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.62, ALogP 4.71, HBA 5, HBD 2, PSA 59.29, QED 0.54
Compound (SMILES): CC(C)(Cc1nc2ccccc2s1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1
InChIKey: HJTHIAADVAAZSA-FGZHOGPDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 434.61, ALogP 4.1, HBA 6, HBD 2, PSA 72.18, QED 0.56
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@H](O)COc1cccc(Cl)c1C#N
InChIKey: PZUJQWHTIRWCID-FQEVSTJZSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
InChIKey: FUEJTEBWTNXAPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition at monoamine oxidase in mouse brain
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): Oc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: MXMPRHRVFXJSFN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 286.33, ALogP 4.4, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc([N+](=O)[O-])c1O
InChIKey: ZHKABAYFUSLWOS-ILBGXUMGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.58, ALogP 4.39, HBA 6, HBD 3, PSA 98.87, QED 0.32
Compound (SMILES): CN(C[C@@H](O)COc1cccc(Cl)c1C#N)C(C)(C)Cc1ccc2ccccc2c1
InChIKey: ONQBSDHBBICEQE-OAQYLSRUSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.96, ALogP 5.06, HBA 4, HBD 1, PSA 56.49, QED 0.55
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NCCCOc1cccc(Cl)c1C#N
InChIKey: XJFHSDFNPRKVBK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 392.93, ALogP 5.74, HBA 3, HBD 1, PSA 45.05, QED 0.5
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(-c2ccccc2)c1
InChIKey: HAVCLXMWRUTARG-ROJLCIKYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 478.68, ALogP 6.44, HBA 3, HBD 2, PSA 35.5, QED 0.29
Compound (SMILES): Oc1ccc(-n2c(-c3cccs3)nc3ccccc32)cc1
InChIKey: PXPYVMYIZRSPDS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells
Measurement: IC50 > 6260 nM (pChEMBL 5.203000068664551)
Descriptors: MW 292.36, ALogP 4.46, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): CN1C2CCC1CC(O)(C1c3ccccc3-c3ccccc31)C2
InChIKey: VRVNOJASIHQHAC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 305.42, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1C2CCC1CC(O)(C1c3ccccc3-c3ccc(Br)cc31)C2
InChIKey: QXKRLFHQZJJIMH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 384.32, ALogP 4.55, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Cn1cccc1-c1nc2ccccc2n1-c1ccc(O)cc1
InChIKey: NUXNQMXBOILMFU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 289.34, ALogP 3.74, HBA 4, HBD 1, PSA 42.98, QED 0.61
Compound (SMILES): Cc1nocc1-c1nc2ccccc2n1-c1ccc(O)cc1
InChIKey: VVQKKJATDFFYEJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 291.31, ALogP 3.69, HBA 5, HBD 1, PSA 64.08, QED 0.61
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc([N+](=O)[O-])c1
InChIKey: BUYMPOCSZLJXOY-CLJLJLNGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.58, ALogP 4.68, HBA 5, HBD 2, PSA 78.64, QED 0.37
Compound (SMILES): CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(N)=O)cc2)CC[C@H](c2ccccc2)CC1
InChIKey: GWGICRRMJNPTLW-XQASKMHVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 911.12, ALogP 3.89, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)Cc2ccccc2)CC[C@@H](c2ccccc2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(C(N)=O)cc1
InChIKey: AUOUUVIXPIKYRZ-KNFSONTISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 959.16, ALogP 4.54, HBA 7, HBD 10, PSA 266.28, QED 0.03
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cnc(NC(=O)c4ccccc4)nc3)c1NC2
InChIKey: ZCVIYQRNLPSYMF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.48, ALogP 4, HBA 10, HBD 3, PSA 132.41, QED 0.38
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1ncnc(Nc3cnc(NC(=O)c4ccccc4)nc3)c1NC2
InChIKey: KWGJZOFZKMYQLL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.55, ALogP 4.83, HBA 9, HBD 3, PSA 117.19, QED 0.34
Compound (SMILES): CN1C2CCC1CC(O)(c1ccccc1-c1ccccc1)C2
InChIKey: CNTBONUVPQEEGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.41, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1C2CCC1CC(O)(c1cccc(-c3ccccc3)c1)C2
InChIKey: DCBHDYASYVFKAM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 293.41, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(C)(Cc1nc2ccccc2[nH]1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1
InChIKey: RZFJWFFZJWSFDV-DHIUTWEWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.56, ALogP 3.37, HBA 5, HBD 3, PSA 87.97, QED 0.52
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@@H](O)[C@H]2CCCN2Cc2cccc(C#N)c2)cc1
InChIKey: ISFYKUAUIAMUIC-DNQXCXABSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.56, ALogP 3.5, HBA 5, HBD 2, PSA 68.52, QED 0.67
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1
InChIKey: UHPZARWNKXYBIY-CLJLJLNGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.58, ALogP 4.68, HBA 5, HBD 2, PSA 78.64, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(Nc3ncnc4c3NCc3ccccc3O4)cn2)cc1
InChIKey: BJOYZCHWZJWIDO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 425.45, ALogP 4.29, HBA 8, HBD 3, PSA 113.95, QED 0.44
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NC[C@@H](O)COc1ccc(OC(F)(F)F)cc1
InChIKey: FRVZDYYYHDHDGQ-MRXNPFEDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 401.4, ALogP 4.07, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Oc1ccc(-n2c(-c3ccccc3Cl)nc3ccccc32)cc1
InChIKey: KNZWBWRQMVDWNS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 320.78, ALogP 5.05, HBA 3, HBD 1, PSA 38.05, QED 0.56
Compound (SMILES): CC(C)(Cc1ccccc1)NC[C@H](O)COc1ccccc1S(C)(=O)=O
InChIKey: BDLZLBCJXJHQCP-KRWDZBQOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 377.51, ALogP 2.44, HBA 5, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cnc(NC(=O)c4ccc(C)cc4)nc3)c1NC2
InChIKey: ZPAZKHJBFRESLQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.5, ALogP 4.31, HBA 10, HBD 3, PSA 132.41, QED 0.36
Compound (SMILES): Oc1ccc(-c2noc(C(F)(F)F)c2-c2ccccc2)cc1
InChIKey: ZRHZEPFBMCFVEY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 305.25, ALogP 4.73, HBA 3, HBD 1, PSA 46.26, QED 0.74
Compound (SMILES): Oc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccccc2)cc1
InChIKey: SUWCEHWCBVMVIJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 304.27, ALogP 4.47, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1
InChIKey: GYGKJNGSQQORRG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 269.35, ALogP 5.5, HBA 0, HBD 1, PSA 15.79, QED 0.49
Compound (SMILES): COc1cccc(CN2CCC[C@@H]2[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c1
InChIKey: FSGXGDDEFDQJGN-KAYWLYCHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.61, ALogP 4.78, HBA 4, HBD 2, PSA 44.73, QED 0.51
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(O)c1
InChIKey: PANYIYYRWMZUGA-CLJLJLNGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 418.58, ALogP 4.48, HBA 4, HBD 3, PSA 55.73, QED 0.5
Compound (SMILES): CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cccc(C(N)=O)c2)CC[C@H](c2ccccc2)CC1
InChIKey: NLGMUSIMNKJXQV-XQASKMHVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 911.12, ALogP 3.89, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)Cc2ccccc2)CCc2c(Br)cccc2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1C(N)=O
InChIKey: FISAOKYGHLNRMC-SFRWYYNDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 995.98, ALogP 4.46, HBA 7, HBD 10, PSA 266.28, QED 0.03
Compound (SMILES): N#Cc1c(Cl)cccc1OC[C@H](O)CNc1ccc2ccccc2c1
InChIKey: FREANUGIZFUFBC-QGZVFWFLSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 352.82, ALogP 4.22, HBA 4, HBD 2, PSA 65.28, QED 0.7
Compound (SMILES): CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)N[C@@H](C)C(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: BMLCUANRTUVQNF-WYGRYHDLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 860.07, ALogP 3.14, HBA 7, HBD 8, PSA 252.99, QED 0.04
Compound (SMILES): CCCOC(=O)Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: GZXVINKRCWJFCF-QQRWZLOUSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.45, ALogP 2.7, HBA 8, HBD 3, PSA 118.73, QED 0.59
Compound (SMILES): C=CC(C)(C)c1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)cc3c(=O)c2c1O
InChIKey: LVKPSBFBKBJJOB-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Burke plot and Dixon plot
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): N#Cc1c(Cl)cccc1OC[C@H](O)CNCCc1ccc2ccccc2c1
InChIKey: SLUDXVDILMLNPE-LJQANCHMSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 380.88, ALogP 3.94, HBA 4, HBD 2, PSA 65.28, QED 0.58
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: HKPCUIJZMRGJRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 611.63, ALogP 5.05, HBA 10, HBD 2, PSA 129.65, QED 0.29
Compound (SMILES): COc1cc(-c2nn(C3CCN(Cc4ccccc4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: OIYVMRKENXOBJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 619.62, ALogP 6.33, HBA 8, HBD 2, PSA 111.19, QED 0.2
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(C#N)ccc2n1C
InChIKey: BXDOISZIOCCOSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 605.7, ALogP 4.52, HBA 11, HBD 2, PSA 149.14, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)B(O)O
InChIKey: IOMSBGSLPRBBIF-ZJZGAYNASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against CF40.NS3pro from Dengue virus type 2
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 703.65
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(OC)c2)CC1
InChIKey: JBRHSZDIQKDZTL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 612.56, ALogP 5.47, HBA 5, HBD 3, PSA 103.01, QED 0.3
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(C#N)c2)CC1
InChIKey: NSABCIRYOONEOM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 607.54, ALogP 5.33, HBA 5, HBD 3, PSA 117.57, QED 0.32
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5OC)CC4)c(=O)[nH]c3[nH]2)cc1
InChIKey: QAWYXANRFIWXDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 475.55, ALogP 2.52, HBA 7, HBD 2, PSA 95.59, QED 0.43