lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CCN(CC3CC3)CC4)cc2)c1
InChIKey: LDNCQUAOPIRLNF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 544.6, ALogP 7.44, HBA 3, HBD 1, PSA 55.71, QED 0.27
Compound (SMILES): CN1CCN(CCCNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: NJYWMJXFIMGVQL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.64, ALogP 3.11, HBA 6, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): c1cnc2[nH]cc(C3CCN(CC4CCCCCCC4)CC3)c2c1
InChIKey: PMTRYEMIYDPQRC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 325.5, ALogP 5.1, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: KLSKDJMVTVOREU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9260 nM (pChEMBL 5.0329999923706055)
Descriptors: MW 347.37, ALogP 2.96, HBA 5, HBD 2, PSA 110.57, QED 0.34
Compound (SMILES): c1ccc(Oc2ccc3n[nH]c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: VFUZEFVLUHADNS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.63, ALogP 6.35, HBA 5, HBD 2, PSA 73.07, QED 0.3
Compound (SMILES): CC(C)(NC1=NS(=O)(=O)c2sc(Cl)cc2N1)c1ccccc1
InChIKey: XUSQKHZVTSWKMN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Repolarization of HEK293 cells expressing Kir6.2/SUR1 KATP channels
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.87, ALogP 3.4, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CN(C)CC(C)(C)CNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: BJABRDLQNRAIQC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.61, ALogP 4.06, HBA 5, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCC(c3c[nH]c4ncccc34)CC1)C2
InChIKey: AWKSCYYXWJOSAA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.47, ALogP 5.19, HBA 2, HBD 1, PSA 31.92, QED 0.54
Compound (SMILES): Cn1cc(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2cccnc21
InChIKey: WAXLJMZPFIHYPG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.5, ALogP 5.2, HBA 3, HBD 0, PSA 21.06, QED 0.49
Compound (SMILES): c1cc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2cc1NCC1CCCCC1
InChIKey: HMKZBWZSRGIVPM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 511.72, ALogP 6.55, HBA 5, HBD 3, PSA 75.87, QED 0.27
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccc(C(F)(F)F)cc4)no3)cc12
InChIKey: RALLHNQWXKUZBJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 428.46, ALogP 5.13, HBA 4, HBD 1, PSA 57.95, QED 0.44
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIKey: JYJDBVCYQJCOFY-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 581.79, ALogP 3.02, HBA 5, HBD 6, PSA 178.25, QED 0.18
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN(CCO)CCO)ccc2c1CCCC2
InChIKey: KVKKEDOUFNAPMI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 491.61, ALogP 2.15, HBA 7, HBD 5, PSA 139.2, QED 0.27
Compound (SMILES): CCNCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: FVGLFZIOTFXSLP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.56, ALogP 3.48, HBA 5, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): OCCn1cc(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2cccnc21
InChIKey: KQNPGUMEIULVJR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.52, ALogP 4.66, HBA 4, HBD 1, PSA 41.29, QED 0.54
Compound (SMILES): CC(C)(C)C1CCC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: WUGLXMZHDFSWIQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.54, ALogP 5.12, HBA 2, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
InChIKey: SMWFHLHWOOWYAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.68, ALogP 5.48, HBA 5, HBD 4, PSA 104.97, QED 0.29
Compound (SMILES): COC(=O)c1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
InChIKey: HUQYQFBIFGUUQQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.57, ALogP 4.35, HBA 6, HBD 2, PSA 90.14, QED 0.44
Compound (SMILES): N=C(N)NCCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JDNINFOPGNBPKV-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 563.73, ALogP 2.52, HBA 5, HBD 6, PSA 178.25, QED 0.12
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(C#N)ccc4[nH]3)cc2)c1
InChIKey: YVBICYBCKCZIJK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 469.59, ALogP 6.28, HBA 4, HBD 1, PSA 79.5, QED 0.37
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCNCCO)ccc2c1CCCC2
InChIKey: OROIQBSGYNTNRY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.56, ALogP 2.45, HBA 6, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)NCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: MBLGEKUGKQDUMO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 503.62, ALogP 4.39, HBA 6, HBD 4, PSA 133.83, QED 0.37
Compound (SMILES): CC(=O)OC1CN(C2Cc3cccc4cccc2c34)CCC1c1cn(C)c2ncccc12
InChIKey: CESTVULNPDJEOK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 4.74, HBA 5, HBD 0, PSA 47.36, QED 0.44
Compound (SMILES): Cn1cc(C2CCN(C3Cc4cccc5cccc3c45)CC2O)c2cccnc21
InChIKey: VOHINDSZXQXORW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 383.5, ALogP 4.17, HBA 4, HBD 1, PSA 41.29, QED 0.56
Compound (SMILES): Fc1ccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc2c1
InChIKey: LRYKPJMJKRDDIX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.52, ALogP 4.7, HBA 4, HBD 2, PSA 63.84, QED 0.51
Compound (SMILES): c1ccc(COc2ccc3c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)[nH]nc3c2)cc1
InChIKey: VDSFUPFAWFPWHF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=N)N)CC2)c(C(C)C)c1
InChIKey: KLEBFXRZYSRXSC-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 583.8, ALogP 3.27, HBA 5, HBD 5, PSA 169.46, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCCN)CC2)c1
InChIKey: XZWRXRGAHZNWCO-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 521.69, ALogP 2.99, HBA 5, HBD 4, PSA 142.37, QED 0.24
Compound (SMILES): N=C(N)NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCNC(=N)N)CC2)c1
InChIKey: BKCHBFZGPMTYRC-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 627.78, ALogP -0.22, HBA 7, HBD 10, PSA 269.25, QED 0.1
Compound (SMILES): CN(CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C(=O)OC(C)(C)C
InChIKey: HCFHNDOXCICYDP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.65, ALogP 4.73, HBA 6, HBD 3, PSA 125.04, QED 0.41
Compound (SMILES): NCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: NDGAVXCYJLOILK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.5, ALogP 2.83, HBA 5, HBD 4, PSA 121.52, QED 0.5
Compound (SMILES): c1ccc2c(-c3nc4cc(-n5ccnc5)ccc4[nH]3)[nH]nc2c1
InChIKey: MGCGYHDGYBKVBE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 300.33, ALogP 3.29, HBA 4, HBD 2, PSA 75.18, QED 0.53
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIKey: BLLBAGSMDDITHA-IPHXSNPTSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.49, ALogP 5.43, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): CN(C)CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: VLZBJMSSZWNYSA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.53, ALogP 3.04, HBA 5, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): CC(C)N(CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C(C)C
InChIKey: YKWWSOSEACKOKF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 473.64, ALogP 4.6, HBA 5, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCNCC2)c1
InChIKey: CYIQGJWVIMAQCK-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.67, ALogP 2.34, HBA 5, HBD 4, PSA 128.38, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCN(C(=N)N)CC2)c1
InChIKey: NIWIENJDMXAAME-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 539.71, ALogP 1.95, HBA 5, HBD 5, PSA 169.46, QED 0.25
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C3CCNCC3)CC2)c1
InChIKey: QACZHTZZUSYTGR-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 547.73, ALogP 3.25, HBA 5, HBD 4, PSA 128.38, QED 0.25
Compound (SMILES): CN(C)c1nnc(-c2cccc(C(C)(C)C)c2)n1-c1cccc(O)c1
InChIKey: LSXXGRSRXNOSOV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): Fc1ccc2c(C3CCN(C4Cc5cccc6cccc4c56)CC3)c[nH]c2c1
InChIKey: DVBJVGHTTIHWNV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.47, ALogP 5.94, HBA 1, HBD 1, PSA 19.03, QED 0.46
Compound (SMILES): CN(C)C[C@@H](O)Cn1cc(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccc(F)cc21
InChIKey: HJYXTUROPMWWHU-RIBGEGAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 471.62, ALogP 5.33, HBA 4, HBD 1, PSA 31.64, QED 0.41
Compound (SMILES): c1ccc2c(-c3nc4cc(OCCCN5CCCC5)ccc4[nH]3)[nH]nc2c1
InChIKey: GFMYTWVSAZEZRD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.45, ALogP 3.97, HBA 4, HBD 2, PSA 69.83, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc3[nH]c(-c4[nH]nc5ccccc45)nc3c2)CC1
InChIKey: DLHYZQMLROULHQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.44, ALogP 2.85, HBA 4, HBD 2, PSA 63.84, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCC(F)(F)CC5)cc4)n3)cc2)C1
InChIKey: KRYWDAJMWJBMNZ-OPAMFIHVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.52, ALogP 5.82, HBA 5, HBD 2, PSA 88.25, QED 0.47
Compound (SMILES): CN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: DAVBMFYLYDYHHC-FQEVSTJZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to chimeric rat/human MCH1R stably expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 431.93, ALogP 3.9, HBA 6, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): CCN(CC)CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: RDDOXORJOJSXJL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 445.59, ALogP 3.82, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CC(c1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)OCc1ccccc1)[C@@H](C)O
InChIKey: MGKWXTIOHURCAH-LZDYDXGASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of rat NET-mediated norepinephrine uptake in CHO cells
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 952.08, ALogP 1.32, HBA 12, HBD 10, PSA 313.04, QED 0.05
Compound (SMILES): Clc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
InChIKey: ZKMNVMFJQHYVPV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 322.84, ALogP 5.11, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JLNWQCVTYJZHGE-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 507.66, ALogP 2.6, HBA 5, HBD 4, PSA 142.37, QED 0.26
Compound (SMILES): CN(C)c1nnc(-c2cccc(-c3ccccc3)c2)n1-c1cccc(O)c1
InChIKey: LUUHHLNGWSPYFF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.37, HBA 5, HBD 1, PSA 54.18, QED 0.59
Compound (SMILES): Clc1cccc2c(C3CCN(CC4CCCCCCC4)CC3)c[nH]c12
InChIKey: PFOKKLNWASJYSD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 358.96, ALogP 6.36, HBA 1, HBD 1, PSA 19.03, QED 0.68
Compound (SMILES): Clc1cccc2c(C3CCN(C4Cc5cccc6cccc4c56)CC3)c[nH]c12
InChIKey: OEGLFKRSUMLJAB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.93, ALogP 6.45, HBA 1, HBD 1, PSA 19.03, QED 0.42
Compound (SMILES): c1ccc(COc2cccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c23)cc1
InChIKey: WDNZQFHFETZMGC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCN(C4Cc5cccc6cccc4c56)CC3)c2c1
InChIKey: WRIFEQYWHAWZRY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.48, ALogP 5.58, HBA 2, HBD 1, PSA 42.82, QED 0.5
Compound (SMILES): N#Cc1ccc2c(c1)c(C1=CCN(C3Cc4cccc5cccc3c45)CC1)cn2C[C@H](O)CN
InChIKey: CTZWWIABADGLMN-YFIOFSHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.57, ALogP 4.37, HBA 5, HBD 2, PSA 78.21, QED 0.48
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: ACVPPNXFXGZKPH-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 549.7, ALogP 2.13, HBA 5, HBD 6, PSA 178.25, QED 0.17
Compound (SMILES): c1ccc(COc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: AQYYPSFZMCKSEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 506.65, ALogP 6.14, HBA 5, HBD 2, PSA 73.07, QED 0.29
Compound (SMILES): COc1cccc(-n2cnnc2-c2cccc(C(C)(C)C)c2)c1
InChIKey: LFWAVNRDCVJWNS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 4.24, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CN(C)c1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(O)c1
InChIKey: GYCSOBHVCMWJAF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.37, HBA 5, HBD 1, PSA 54.18, QED 0.59
Compound (SMILES): CN(C)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: VXNZQTZFKFJIJI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.56, ALogP 3.43, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): c1cnc2[nH]cc(C3CCN(CC4CCCCC4)CC3)c2c1
InChIKey: WZIFGARJUREPNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 297.45, ALogP 4.32, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CCCCCCN1CCC(c2c[nH]c3ncccc23)CC1
InChIKey: PFTBDOJJLQUYBG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.43, ALogP 4.32, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)Nc1cccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c12
InChIKey: RQIXEOXMOHDTLC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 514.68, ALogP 5.48, HBA 5, HBD 4, PSA 104.97, QED 0.29
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12
InChIKey: VORUGHSBRGMOOI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 394.91, ALogP 4.76, HBA 4, HBD 1, PSA 57.95, QED 0.49
Compound (SMILES): COc1ccc(Sc2nc(O)c(C)c(Cc3c(Cl)cccc3Cl)n2)cn1
InChIKey: BXGQMSIGOYPUDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 Y181C mutant in MT4 cells by MTT assay
Measurement: EC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 408.31, ALogP 4.94, HBA 6, HBD 1, PSA 68.13, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1cc(NCc2cnc(Nc3ccccn3)s2)c(F)cc1F
InChIKey: CUPLTRAPYIXFAX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAPK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.44, ALogP 4.06, HBA 6, HBD 3, PSA 78.94, QED 0.56
Compound (SMILES): Fc1ccc2c(C3=CCN(C4Cc5cccc6cccc4c56)CC3)c[nH]c2c1
InChIKey: OXZFNGHFFSZQER-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.46, ALogP 5.85, HBA 1, HBD 1, PSA 19.03, QED 0.47
Compound (SMILES): Clc1ccc2[nH]cc(C3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: NRIVFQIOYWIUPX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 324.86, ALogP 5.2, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: BKOKSJAQZJNVPN-VWLOTQADSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 549.7, ALogP 2.13, HBA 5, HBD 6, PSA 178.25, QED 0.17
Compound (SMILES): CC(C)(C)c1cccc(-c2nncn2-c2cccc(O)c2)c1
InChIKey: ADWNAWYRPYHKKB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 293.37, ALogP 3.94, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1cccc(-n2cnnc2-c2ccc(C(C)(C)C)cc2)c1
InChIKey: XAUBIRVVXYSHLW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 4.24, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CCN(CC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: TXKLMMKEDBOWEE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.61, ALogP 4.21, HBA 5, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): c1ccc(Oc2ccc(CN3CCC(c4c[nH]c5ncccc45)CC3)cc2)cc1
InChIKey: XKQJTYCXTBITAV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.5, ALogP 5.73, HBA 3, HBD 1, PSA 41.15, QED 0.48
Compound (SMILES): c1ccc2c(CN3CCC(c4c[nH]c5ncccc45)CC3)cccc2c1
InChIKey: OIAARQYDFVPWDI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 341.46, ALogP 5.1, HBA 2, HBD 1, PSA 31.92, QED 0.56
Compound (SMILES): O=C(O)CC1CNC(c2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: UNTMCOZQSGVJBE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 461.51, ALogP 6.14, HBA 4, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1
InChIKey: DPOJEFZKFIWUGN-ROUUACIJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Blockade of conjugation of cathepsin C in human B721 cells to I125-labeled (S)-2-amino-N-((S)-1-(4-hydroxy-3-iodophenylsulfonyl)-5-phenylpent-1-en-3-yl)pentanamide pretreated for 30 mins before addition of I125-labeled (S)-2-amino-N-((S)-1-(4-hydroxy-3-iodophenylsulfonyl)-5-phenylpent-1-en-3-yl)pentanamide by SDS-PAGE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 2.64, HBA 3, HBD 2, PSA 78.91, QED 0.86
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(Cc2cccc3ccccc23)CC1
InChIKey: AAVKSWRCTYHNEP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.94, ALogP 6.66, HBA 1, HBD 1, PSA 19.03, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(-c2nncn2-c2cccc(O)c2)cc1
InChIKey: UUMJQKKUJAZEEG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.94, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): CCCCN(CCCC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: HUNXNCJAZUBETG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 515.72, ALogP 5.77, HBA 5, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4C[C@H](CC(=O)O)CN4)cc3)no2)cc1
InChIKey: DOAHOEVWZUKZMM-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 2, PSA 88.25, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4C[C@@H](CC(=O)O)CN4)cc3)no2)cc1
InChIKey: DOAHOEVWZUKZMM-LAUBAEHRSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 2, PSA 88.25, QED 0.59
Compound (SMILES): CC(C)C(=O)N(Cc1ccncc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIKey: YIDQELFNDQVLCQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 427.37, ALogP 4.04, HBA 5, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCOC(=O)c1cc(I)ccc1N=[N+]=[N-]
InChIKey: XOZSROHJXDJOTN-NXSKXAQUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55-940 from human recombinant CB1 receptor in COS cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 606.51, ALogP 6.84, HBA 5, HBD 2, PSA 124.39, QED 0.04
Compound (SMILES): Oc1cccc(-n2cnnc2-c2cccc(-c3ccccc3)c2)c1
InChIKey: XGXZTGGFJHBJDN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 313.36, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(CC2CCCCCCC2)CC1
InChIKey: SQLQPFWDGFNBPE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 372.98, ALogP 6.67, HBA 1, HBD 1, PSA 19.03, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(C2Cc3cccc4cccc2c34)CC1
InChIKey: OGLIFFKVFKYPEO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DDPDE from delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 400.95, ALogP 6.76, HBA 1, HBD 1, PSA 19.03, QED 0.39
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1
InChIKey: JTKFRFMSUBOCIQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): c1ccc2c(-c3nc4c(N5CCOCC5)cccc4[nH]3)[nH]nc2c1
InChIKey: RADDUEWPZUIFNK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 319.37, ALogP 2.94, HBA 4, HBD 2, PSA 69.83, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)cc4)n3)cc2)C1
InChIKey: ZYJFERBFOURDFL-OPAMFIHVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.51, ALogP 5.19, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIKey: AEINVRKYWDZAKS-UZUQRXQVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.54, ALogP 5.58, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)CCN)cc2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: IUZFOKCCMJNLLQ-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 543.69, ALogP 0.73, HBA 7, HBD 6, PSA 197.49, QED 0.17
Compound (SMILES): CN(C)c1nnc(-c2ccc3ccccc3c2)n1-c1cccc(O)c1
InChIKey: RQQBVBFYGSVQNK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.86, HBA 5, HBD 1, PSA 54.18, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(C(=O)c4cccs4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1
InChIKey: PEBKTIURWUXCGV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 586.61, ALogP 8.06, HBA 4, HBD 1, PSA 72.78, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CCN(Cc3ccccc3)CC4)cc2)c1
InChIKey: NHYLZUCRHZRFCY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 580.63, ALogP 8.23, HBA 3, HBD 1, PSA 55.71, QED 0.21
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(Cc4cccc5ccccc45)CC3)c2c1
InChIKey: IFANUTQMGTZRMI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 358.46, ALogP 5.84, HBA 1, HBD 1, PSA 19.03, QED 0.49
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(CC4CCCCCCC4)CC3)c2c1
InChIKey: BBBYVYIYJFRBCC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 342.5, ALogP 5.85, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): c1ccc2c(-c3nc4cc(N5CCOCC5)ccc4[nH]3)[nH]nc2c1
InChIKey: UUMSDVQHQXYOFA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.37, ALogP 2.94, HBA 4, HBD 2, PSA 69.83, QED 0.6
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4[nH]nc5ccccc45)nc3c2)CC1
InChIKey: RBOQJYWZBIOHKR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 332.41, ALogP 2.86, HBA 4, HBD 2, PSA 63.84, QED 0.59
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1
InChIKey: QMNAPCZIOKPJDQ-DNVCBOLYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.44, ALogP 5.02, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): Cc1c(O)nc(Sc2ccc(F)cc2F)nc1Cc1c(F)cccc1F
InChIKey: KUFNFQHBXOOMBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against HIV1 K103N mutant in MT4 cells by MTT assay
Measurement: EC50 > 65800 nM (pChEMBL 4.182000160217285)
Descriptors: MW 380.37, ALogP 4.79, HBA 4, HBD 1, PSA 46.01, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc2c1
InChIKey: MZEOWSVWCPCLAR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.53, ALogP 5.58, HBA 4, HBD 2, PSA 63.84, QED 0.41
Compound (SMILES): Fc1cccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc12
InChIKey: NQEUWNINQFWRML-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.52, ALogP 4.7, HBA 4, HBD 2, PSA 63.84, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc([N+](=O)[O-])cc1
InChIKey: JUGYSSSLMPOMSI-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P1M0
Assay: Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.26, ALogP 1.4, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): COc1cc2c(c(OC)c1OC)CC[C@H]2CN
InChIKey: AFTIZGHFDCOQFS-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 237.3, ALogP 1.7, HBA 4, HBD 1, PSA 53.71, QED 0.87
Compound (SMILES): COc1cc2c(c(OC)c1OC)CC[C@@H]2CN
InChIKey: AFTIZGHFDCOQFS-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 237.3, ALogP 1.7, HBA 4, HBD 1, PSA 53.71, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: UEFZKRWCBHMIDQ-UPVQGACJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.49, ALogP 5.06, HBA 4, HBD 1, PSA 64.4, QED 0.44
Compound (SMILES): COc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1
InChIKey: DVSFSADBOJYPGF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR expressed in HEK293 EM cells measured by intracellular cAMP accumulation
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.55, ALogP 4.2, HBA 7, HBD 2, PSA 90.13, QED 0.5
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: BBSZLQMSIMSHSW-NDEPHWFRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 654.88, ALogP 2.56, HBA 6, HBD 5, PSA 201.06, QED 0.16
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIKey: VBKUOMYCYPUADB-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 610.78, ALogP 1.45, HBA 6, HBD 6, PSA 198.56, QED 0.16
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)cc1
InChIKey: WVAPDSKWUGJHOT-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 598.77, ALogP 0.88, HBA 6, HBD 5, PSA 201.06, QED 0.18
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: USBBTJRFWQTEPV-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 604.74, ALogP 1.07, HBA 6, HBD 6, PSA 198.56, QED 0.14
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(C)c(Br)c3)c2c1
InChIKey: IFNSWWMCNCFUKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 457.32, ALogP 5.4, HBA 6, HBD 1, PSA 77.52, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: ZOPRZQRKBZNHLP-IFZYUDKTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 459.43, ALogP 6.04, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1C[C@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: ZOPRZQRKBZNHLP-XMDBHEJHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 459.43, ALogP 6.04, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-SMIHKQSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: JJJNFNLUKYZAKI-BFLUCZKCSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 470.53, ALogP 3.19, HBA 6, HBD 2, PSA 93.55, QED 0.4
Compound (SMILES): c1ccc(Nc2ncc(-c3ccnc(OC4CCCCC4)n3)s2)nc1
InChIKey: GNHNRVSQWNAGHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 353.45, ALogP 4.45, HBA 7, HBD 1, PSA 72.82, QED 0.73
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): CCOC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2ccc(O)cc12
InChIKey: UWOMAHASUCHMCR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A-23187-stimulated PNML
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 330.77, ALogP 4.45, HBA 4, HBD 3, PSA 74.35, QED 0.62
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cccc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: MUYUWUWMFGWOBW-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of GST A1-1
Measurement: IC50 = 13850 nM (pChEMBL 4.860000133514404)
Descriptors: MW 520.41, ALogP 3.83, HBA 5, HBD 3, PSA 127.59, QED 0.21
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NCc2cc(CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: QONBNYTUVRQCDJ-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of GST A1-1
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 749.48, ALogP 7.09, HBA 7, HBD 3, PSA 153.89, QED 0.1
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NCC(=O)NCc2cc(CNC(=O)CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: FGDHVUMZJFNQIL-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of GST A1-1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 863.58, ALogP 5.32, HBA 9, HBD 5, PSA 212.09, QED 0.07
Compound (SMILES): C=C(C)C(=O)c1ccc(OCC(=O)NCCC(=O)NCc2cc(CNC(=O)CCNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: MWHBQTGGDSVKIF-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of GST A1-1
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 877.61, ALogP 5.71, HBA 9, HBD 5, PSA 212.09, QED 0.06
Compound (SMILES): C=C(C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: YEMUCFZFKLJIET-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of GST A1-1
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 905.66, ALogP 6.49, HBA 9, HBD 5, PSA 212.09, QED 0.04
Compound (SMILES): C=C(C)C(=O)c1ccc(OCC(=O)NCCCCCC(=O)NCc2cc(CNC(=O)CCCCCNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: KEFKIIFBLWDSKC-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of GST A1-1
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 961.77, ALogP 8.05, HBA 9, HBD 5, PSA 212.09, QED 0.03