lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H](COc1cncc(-c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: JBXZUPCBWLNUJT-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 344.42, ALogP 3.57, HBA 4, HBD 2, PSA 76.82, QED 0.56
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccccc1CNc1ccc2ccccc2c1
InChIKey: GVAGILBYKKZDNO-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 375.86, ALogP 6.6, HBA 3, HBD 2, PSA 41.49, QED 0.41
Compound (SMILES): NCc1cc(Cl)ccc1Oc1ccc(Cl)cc1O
InChIKey: CRJWRSGWRQETHS-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.14, ALogP 3.95, HBA 3, HBD 2, PSA 55.48, QED 0.9
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CNCc1ccccc1
InChIKey: RTCHZLNXSKOBKW-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 374.27, ALogP 5.78, HBA 3, HBD 2, PSA 41.49, QED 0.57
Compound (SMILES): CCOC(=O)Cc1cnc(Nc2cc(OC)c(OC)c(OC)c2)nc1Nc1ccccn1
InChIKey: YHROPQPNDJZFTP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.47, ALogP 3.49, HBA 10, HBD 2, PSA 116.72, QED 0.45
Compound (SMILES): Nc1c(-c2nc3ccc[nH]c-3n2)c(O)nc2cnccc12
InChIKey: SNYMIRFSGCNEHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 278.28, ALogP 1.81, HBA 6, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: ZZVIMCAYHWMELX-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 458.97, ALogP 5.6, HBA 5, HBD 3, PSA 79.19, QED 0.36
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cc(Cl)ccc2o1
InChIKey: UVIURDAJPPTIKT-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 458.97, ALogP 5.6, HBA 5, HBD 3, PSA 79.19, QED 0.36
Compound (SMILES): O=C(NCc1cc(Cl)ccc1Oc1ccc(Cl)cc1O)c1ccccc1
InChIKey: FBUYBYYWTSMBGZ-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 388.25, ALogP 5.42, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): CN(C)Cc1cc(Cl)ccc1Oc1ccc(Cl)cc1O
InChIKey: NSUQURXAEBDWOZ-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 312.2, ALogP 4.55, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1cccc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: ZINRKMQKYFVMPO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.47, ALogP 3.54, HBA 6, HBD 6, PSA 182.61, QED 0.17
Compound (SMILES): C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)CN1CCCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: FDQWHWDUPVSADZ-UMWDTMKUSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human liver alpha-L-fucosidase
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.64, ALogP 1.53, HBA 7, HBD 4, PSA 113.34, QED 0.38
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@H](CO)[C@@H](O)[C@H](O)C3)cccc12
InChIKey: FPNYWTGAMVGVQB-IHLLOCCUSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P27034
Assay: Inhibition of Agrobacterium sp. beta-glucosidase
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.64, ALogP 1.39, HBA 7, HBD 4, PSA 113.34, QED 0.36
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1CN1CCCC1
InChIKey: FRDWFEKCRQOMNO-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.23, ALogP 5.09, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CN(C)CCNC(=O)NCc1cccc(-c2cc(CC(=O)O)cc(-c3cc4[nH]c(N)ccc-4n3)c2O)c1
InChIKey: STZWMWWXPDYJGG-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 502.58, ALogP 3.12, HBA 6, HBD 6, PSA 156.6, QED 0.21
Compound (SMILES): COc1ccncc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21
InChIKey: SYHWFYZTLQDVEP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.43, ALogP 3.59, HBA 9, HBD 1, PSA 92.55, QED 0.5
Compound (SMILES): N[C@H](COc1cncc(C#Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: XWOJZDOMTFSWIB-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.44, ALogP 3.31, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): N[C@H](COc1cncc(Nc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: LEFITUMYPXLPSR-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.43, ALogP 3.65, HBA 5, HBD 3, PSA 88.85, QED 0.47
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)C(C)C
InChIKey: AIGVJMZDTQIJIQ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 278.42, ALogP 1.94, HBA 5, HBD 2, PSA 84.01, QED 0.5
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: CCIFTGGLGDFHPB-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 497.71, ALogP 4.7, HBA 4, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIKey: KPCPMJMIWCGMJL-RPLLCQBOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.73, ALogP 5.01, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4nccc(Cl)n4)c3n2)cc(OC)c1OC
InChIKey: BNXZQALBAXHGOC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.84, ALogP 3.63, HBA 9, HBD 1, PSA 96.21, QED 0.48
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccnc(Cl)n4)c3n2)cc(OC)c1OC
InChIKey: VDZGQQGOQLBMJT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.84, ALogP 3.63, HBA 9, HBD 1, PSA 96.21, QED 0.48
Compound (SMILES): N[C@H](COc1cncc(Nc2cccnc2)c1)Cc1c[nH]c2ccccc12
InChIKey: JJGWIBAOEPVJHA-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 359.43, ALogP 3.65, HBA 5, HBD 3, PSA 88.85, QED 0.47
Compound (SMILES): N[C@H](COc1cncc(Nc2ccncc2)c1)Cc1ccccc1
InChIKey: APKFQVPQVASHDW-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 18830 nM (pChEMBL 4.71999979019165)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 2, PSA 73.06, QED 0.7
Compound (SMILES): COCCOCC(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: DBLOWYAMHAQECD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.84, ALogP 2.26, HBA 8, HBD 3, PSA 147.49, QED 0.51
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccnc(Cl)c4)c3n2)cc(OC)c1OC
InChIKey: YNUMQFGEJSNYKB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.85, ALogP 4.24, HBA 8, HBD 1, PSA 83.32, QED 0.47
Compound (SMILES): N[C@H](COc1cncc(Nc2cccnc2)c1)Cc1ccccc1
InChIKey: VHIJSEUJLNFOIL-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 2, PSA 73.06, QED 0.7
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: SVLOPEXSNUUHTH-PMACEKPBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 1561 nM (pChEMBL 5.809999942779541)
Descriptors: MW 482.53, ALogP 3.25, HBA 5, HBD 3, PSA 125.08, QED 0.47
Compound (SMILES): COc1cc(NC(=O)COC(C)=O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: RHOHHPTZYHJNJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.8, ALogP 2.16, HBA 8, HBD 3, PSA 155.33, QED 0.6
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: ATHIBBJHLIDXBN-SFTDATJTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 6984 nM (pChEMBL 5.159999847412109)
Descriptors: MW 481.54, ALogP 4, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: WLPUAATZDJXQRR-PMACEKPBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 4.73, HBA 4, HBD 2, PSA 74.15, QED 0.58
Compound (SMILES): COC(=O)CCC(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: CWEBUAQYDWVSRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.82, ALogP 2.55, HBA 8, HBD 3, PSA 155.33, QED 0.56
Compound (SMILES): COc1cc(NC(=O)CCc2ccccc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: FRYUMLUQOVVHFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 450.89, ALogP 4.23, HBA 6, HBD 3, PSA 129.03, QED 0.49
Compound (SMILES): OC[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: QPYJXFZUIJOGNX-HSUXUTPPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate preincubated with enzyme for 10 mins followed by substrate addition by fluorescence spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): COc1cc(NC(=O)CCCc2ccccc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: BUADOSRSXXWIES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 464.91, ALogP 4.62, HBA 6, HBD 3, PSA 129.03, QED 0.45
Compound (SMILES): CCC(C)C(C(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)c1ccccc1
InChIKey: IPVOOXAFZIVQOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 492.97, ALogP 5.42, HBA 6, HBD 3, PSA 129.03, QED 0.38
Compound (SMILES): COc1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1
InChIKey: GLCNFABDISMPSM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 1, PSA 64.86, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(COC2CCC3CCC2(c2ccccc2)N3)cc(C(F)(F)F)c1
InChIKey: QOOGOLVYWAKPMZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.4, ALogP 6.05, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)C1CC2(c3ccccc3)NC1CCC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MXKZKTBJVYCBDH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 569.57, ALogP 6.5, HBA 4, HBD 1, PSA 55.4, QED 0.34
Compound (SMILES): COc1cc(Nc2ncc3ccn(CCc4ccncc4)c3n2)cc(OC)c1OC
InChIKey: JVMIOYCBQMUOQD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 405.46, ALogP 3.84, HBA 8, HBD 1, PSA 83.32, QED 0.48
Compound (SMILES): COc1cccc2c1CN(C(=O)N(C)C)CC2c1cccc(O)c1
InChIKey: VLTZMVQDJXFHJH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 326.4, ALogP 3.03, HBA 3, HBD 1, PSA 53.01, QED 0.92
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2cc3c(cc21)OCO3
InChIKey: GZLIBUFWDADIDU-WCIBSUBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 352.38, ALogP 2.28, HBA 7, HBD 1, PSA 77.74, QED 0.72
Compound (SMILES): C[C@@H](OC1CCC2CCC1(c1ccccc1)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AMMYHLCZPFCXBC-LJCGVHFMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 443.43, ALogP 6.61, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CCOCCC(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: DAHPYAQYEHCBNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.84, ALogP 3.02, HBA 7, HBD 3, PSA 138.26, QED 0.56
Compound (SMILES): COc1cc(/C=C/C(=O)NCCc2ccc(O)c(O)c2)ccc1O
InChIKey: ZRLYUFOWFPPSTD-QPJJXVBHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in neonatal human epidermal melanocytes
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.35, ALogP 2.18, HBA 5, HBD 4, PSA 99.02, QED 0.48
Compound (SMILES): CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C
InChIKey: ZOTBXTZVPHCKPN-HTXNQAPBSA-N
Target: Cytochrome b (SINGLE PROTEIN), Sus scrofa
UniProt: P24964
Assay: Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis
Measurement: Ki = 159.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.35, ALogP 3.1, HBA 5, HBD 0, PSA 57.12, QED 0.47
Compound (SMILES): COc1cc(NC(=O)Cc2ccsc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: MJWUJEDGJHBJFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.89, ALogP 3.9, HBA 7, HBD 3, PSA 129.03, QED 0.53
Compound (SMILES): COc1cc(NC(=O)CCCc2cccs2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: PJGOVQNAXOYKRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 470.94, ALogP 4.68, HBA 7, HBD 3, PSA 129.03, QED 0.44
Compound (SMILES): O=S(=O)(NCc1cc(Cl)ccc1Oc1ccc(Cl)cc1O)c1ccccc1
InChIKey: DWDFTXHMEJDKEF-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum ENR enzymatic activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 424.31, ALogP 4.97, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIKey: RVLRVRRSGYQIIQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 518.41, ALogP 5.13, HBA 5, HBD 1, PSA 65.79, QED 0.37
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCNCC1)c1cc2ccccc2oc1=O.O=C(O)C(F)(F)F
InChIKey: YGVZAUVCHMWTOQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.29, ALogP 3.22, HBA 5, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): Cc1ccc(-c2cnc3ccccc3n2)cc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: KVYYSUPOTZCZAO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.49, ALogP 5.48, HBA 7, HBD 1, PSA 81.41, QED 0.4
Compound (SMILES): N[C@H](COc1cncc(C#Cc2cccnc2)c1)Cc1c[nH]c2ccccc12
InChIKey: PKRAZUPHRJJDNX-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.44, ALogP 3.31, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)oc12
InChIKey: MRDWDHZSINJWSN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.43, ALogP 4.87, HBA 7, HBD 1, PSA 101.32, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2NC(=O)c2ccc3ccccc3n2)CC1
InChIKey: QYBTVQFLHGVCEP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 511.42, ALogP 5.31, HBA 5, HBD 1, PSA 74.77, QED 0.52
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCC1CCNCC1
InChIKey: OSDSDPCHMUIWBC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.41, ALogP 3.43, HBA 3, HBD 3, PSA 88.74, QED 0.41
Compound (SMILES): CCN1CCC(C/N=C(/N)NC(=O)c2cccc(F)c2CCc2cc(Br)ccc2OC)CC1
InChIKey: AMXJMRXFZPRCQM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 519.46, ALogP 4.16, HBA 4, HBD 2, PSA 79.95, QED 0.41
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cccc12
InChIKey: ZGRFZJIZQMHGFV-LUGTWXOSSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibition of jack beans alpha-mannosidase
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 495.64, ALogP 0.5, HBA 8, HBD 5, PSA 133.57, QED 0.28
Compound (SMILES): O=C(O)Cc1cc(-c2cccc([N+](=O)[O-])c2)c(O)c(-c2nc3ccccc3[nH]2)c1
InChIKey: CIPMQPTWGWCBLF-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.37, ALogP 4.14, HBA 5, HBD 3, PSA 129.35, QED 0.35
Compound (SMILES): Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)nc2n1
InChIKey: FIJGUBVGCGLGJQ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 405.37, ALogP 3.12, HBA 7, HBD 4, PSA 168.26, QED 0.29
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1cccc(Cl)c1CCc1cc(Br)ccc1OC
InChIKey: AQAXYNVATGCPNT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 551.96, ALogP 5.45, HBA 4, HBD 2, PSA 79.95, QED 0.27
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccccc1
InChIKey: QYFIZVJCBMQDSR-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 312.44, ALogP 2.59, HBA 5, HBD 2, PSA 84.01, QED 0.52
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VYLOGAOFLQLXBN-BHDXBOSCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 573.8, ALogP 6.37, HBA 4, HBD 2, PSA 78.51, QED 0.33
Compound (SMILES): CN1CCN(c2ncc3ccn(-c4ccccn4)c3n2)CC1
InChIKey: VNSFZUATWJDKQN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 1.57, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccc(F)cc2o1
InChIKey: YQCHYVLUGFKQRP-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.51, ALogP 5.09, HBA 5, HBD 3, PSA 79.19, QED 0.4
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCC(C)C
InChIKey: ZPCJCDIJZUAMGF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.35, ALogP 4.08, HBA 2, HBD 2, PSA 76.71, QED 0.49
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCC1CCCCC1
InChIKey: ZNERUUVCIGVPQE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 504.44, ALogP 5.4, HBA 2, HBD 2, PSA 76.71, QED 0.37
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: KKCNWLZCSPGJEJ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 362.5, ALogP 3.74, HBA 5, HBD 2, PSA 84.01, QED 0.42
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccccn1
InChIKey: JDEBWLVTSXKRQF-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 313.43, ALogP 1.98, HBA 6, HBD 2, PSA 96.9, QED 0.51
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1nccn1C
InChIKey: QLVPWONQUDDSHJ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 316.43, ALogP 1.32, HBA 7, HBD 2, PSA 101.83, QED 0.5
Compound (SMILES): CSc1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1
InChIKey: ZYDGRMLQVGNNRH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.42, ALogP 4.28, HBA 6, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCN1CCCC1
InChIKey: FUPXKXQKQTUFIK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 491.41, ALogP 3.52, HBA 3, HBD 2, PSA 79.95, QED 0.44
Compound (SMILES): CCN(CC)CCCC(C)/N=C(/N)NC(=O)c1ccsc1CCc1cc(Br)ccc1OC
InChIKey: VDBJJOHSJHJQLM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.54, ALogP 4.86, HBA 5, HBD 2, PSA 79.95, QED 0.31
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccoc1C
InChIKey: FNMILGQBXSXDJL-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of C1S
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 316.43, ALogP 2.49, HBA 6, HBD 2, PSA 97.15, QED 0.51
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: ZSMHPJXJODIEQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.93, ALogP 4.11, HBA 8, HBD 3, PSA 155.33, QED 0.31
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(F)(F)C(F)(F)F)cc1
InChIKey: TWKZXOHLLXNUHW-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor by calcium influx functional assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 615.71, ALogP 6.36, HBA 4, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): Oc1cccc(Nc2ncc3ccn(-c4ccccn4)c3n2)c1
InChIKey: LGQAUBKQFJWSCD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.33, ALogP 3.26, HBA 6, HBD 2, PSA 75.86, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc1
InChIKey: DPFMUCRBOCKXJH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.32, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): c1ccc(-n2ccc3cnc(N4CCOCC4)nc32)nc1
InChIKey: NQXZPIYMIFBJQX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.32, ALogP 1.65, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): Cc1ccccc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: GYJWWARCSICLDZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.35, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COCCNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: AUQFXZSCVAWPIC-JYFHCDHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 567.67, ALogP 4.57, HBA 5, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: XPEYMRKRJXMHQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.82, ALogP 3.3, HBA 7, HBD 3, PSA 141.92, QED 0.57
Compound (SMILES): COc1ccc(CCC(=O)Nc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1
InChIKey: NSHOUQITYRGOCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.91, ALogP 4.23, HBA 7, HBD 3, PSA 138.26, QED 0.44
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: ANWGBORKTYLQQD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.38, ALogP 2.97, HBA 6, HBD 2, PSA 98.72, QED 0.59
Compound (SMILES): CCc1ccccc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: PIXPYTQYQZVSMH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.38, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CC(C)c1ccccc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: CTWFTOJSXMFECA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.41, ALogP 4.68, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): O=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CNCC3CC3)ccc21
InChIKey: UMBRXAIHPVVMQI-RPLLCQBOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human B1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 563.69, ALogP 5.33, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCCN(C)Cc1ccccc1
InChIKey: OSSDOSJSYNEHCU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 569.52, ALogP 5.34, HBA 3, HBD 2, PSA 79.95, QED 0.18
Compound (SMILES): Cc1ccc2c(c1C)CN(CCc1ccccc1)CC2c1ccccc1
InChIKey: AQIANVVPEXKNAN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 341.5, ALogP 5.49, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Cc1ccc2c(c1C)CN(CCN)CC2c1ccccc1
InChIKey: UQSPLCZWTHEZMX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 280.42, ALogP 3.21, HBA 2, HBD 1, PSA 29.26, QED 0.94
Compound (SMILES): Cc1ccc2c(c1C)CN(C(=O)N(C)C)CC2c1cccc(O)c1
InChIKey: HPVCRUIDFODATB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 324.42, ALogP 3.64, HBA 2, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): O=C1CCCN1CCCNc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: MJMXFZGFRVIWNY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.24, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)/N=C(\N)NCCCCN(C)Cc1cccc2ccccc12
InChIKey: NTSIGIWMFNKJSL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to MC4R by membrane filtration assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 619.58, ALogP 6.49, HBA 3, HBD 2, PSA 79.95, QED 0.11
Compound (SMILES): Cc1ccc2c(c1C)CN(C(=O)N(C)C)CC2c1ccc(O)cc1
InChIKey: XPBTYUBGYLAICK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 324.42, ALogP 3.64, HBA 2, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): Cc1ccc2c(c1C)CN(C(=O)N(C)C)CC2c1cccc(C(F)(F)F)c1
InChIKey: RJUJNSAEJUXDQW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 376.42, ALogP 4.95, HBA 1, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ncco1
InChIKey: QOTDDGQHTFDHDZ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 448.43, ALogP 4.32, HBA 7, HBD 0, PSA 90.88, QED 0.46
Compound (SMILES): Cc1ccc2c(c1C)CN(CCCN)CC2c1ccccc1
InChIKey: FCNHTDRCOYRUFC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 294.44, ALogP 3.6, HBA 2, HBD 1, PSA 29.26, QED 0.93
Compound (SMILES): C[C@@H](OC1CCC2NC1(c1ccccc1)CC2S(=O)(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZSJXCCAWETXSOR-HFQBRLDPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 583.59, ALogP 7.06, HBA 4, HBD 1, PSA 55.4, QED 0.32
Compound (SMILES): Cc1ccc2c(c1C)CN(C(=O)N(C)C)CC2c1cccc(Cl)c1
InChIKey: NASQRBQSAKKUEF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 342.87, ALogP 4.59, HBA 1, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): COc1ccc2c(c1OC)CN(C(=O)N(C)C)CC2c1cccc(O)c1
InChIKey: XVSKSQGEJQXOHR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 356.42, ALogP 3.04, HBA 4, HBD 1, PSA 62.24, QED 0.92
Compound (SMILES): Cc1ccc2c(c1C)CN(CCCCN)CC2c1ccccc1
InChIKey: AAIKGCSLPGZECI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 308.47, ALogP 3.99, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): Cc1ccc2c(c1C)CN(CCn1cccc1)CC2c1ccccc1
InChIKey: VRMXMSUWQHYHGH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 330.48, ALogP 4.75, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): COc1ccc(CC2=[N+](C)CCc3cc(OC)c(OC)cc32)cc1OC
InChIKey: PLKJOOZHDCZCGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylcholine iodide as substrate by Ellman method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 356.44, ALogP 2.95, HBA 4, HBD 0, PSA 39.93, QED 0.75
Compound (SMILES): Cn1nnc(C2CC3(c4ccccc4)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIKey: YYYWTXUDIDHHTH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.47, ALogP 4.97, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): Cn1nnnc1C1CC2(c3ccccc3)NC1CCC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DFAGIKXDVIZOGX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.47, ALogP 4.97, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): CN(C)C(=O)N1Cc2c(ccc(Cl)c2Cl)C(c2cccc(O)c2)C1
InChIKey: UMODMSWPONWCHE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.26, ALogP 4.33, HBA 2, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): Oc1nc2ncccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: QRYNTGJRIPZSPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 278.27, ALogP 2.58, HBA 5, HBD 3, PSA 94.92, QED 0.5
Compound (SMILES): CN(C)C(=O)N1Cc2c(ccc3c2OCC3)C(c2cccc(O)c2)C1
InChIKey: UCOIZFMGCXDQLI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.41, ALogP 2.96, HBA 3, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): Cc1ccc2c(c1C)CN(CCCN(C)C)CC2c1ccccc1
InChIKey: QNIBXHMRWRBTKT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.5, ALogP 4.2, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN(C)C(=O)N1Cc2ccccc2C(c2cccc(O)c2)C1
InChIKey: YGVYNBSNBWINDY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 296.37, ALogP 3.02, HBA 2, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CN(C)C(=O)N1Cc2cc(F)ccc2C(c2cccc(O)c2)C1
InChIKey: UEROCPGGWKRDTM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.36, ALogP 3.16, HBA 2, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(Cl)c2)nc1
InChIKey: HEHHFUSMWSTNRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 in canine whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.86, ALogP 5.27, HBA 6, HBD 0, PSA 77.99, QED 0.41
Compound (SMILES): C=CCOc1ccc2c(c1)C(=NO)c1cc(OCC=C)ccc1-2
InChIKey: ZHWDTAIBCPAVJB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.35, ALogP 4.02, HBA 4, HBD 1, PSA 51.05, QED 0.42
Compound (SMILES): Cn1ncc2c(N)c(-c3nc4ccccc4[nH]3)c(O)nc21
InChIKey: QMMKNQNBDPGVTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 280.29, ALogP 1.8, HBA 6, HBD 3, PSA 105.64, QED 0.49
Compound (SMILES): CN(C)C(=O)N1Cc2cc(Cl)ccc2C(c2cccc(O)c2)C1
InChIKey: NTIXMOSJPWCFFC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.82, ALogP 3.67, HBA 2, HBD 1, PSA 43.78, QED 0.87
Compound (SMILES): CN(C)C(=O)N1Cc2cc(Br)ccc2C(c2cccc(O)c2)C1
InChIKey: QGJPPNDXBDCENW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 375.27, ALogP 3.78, HBA 2, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): CN(C)C(=O)N1Cc2cc(I)ccc2C(c2cccc(O)c2)C1
InChIKey: OBPPICMYRQACDF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 422.27, ALogP 3.63, HBA 2, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): Cc1scnc1-c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: RJDSGKQETJPZIH-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 464.49, ALogP 4.79, HBA 7, HBD 0, PSA 77.74, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3nccs3)cc2)nc1
InChIKey: KBRVQKZQCHBCQF-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 in canine whole blood
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.47, ALogP 4.48, HBA 7, HBD 0, PSA 77.74, QED 0.46
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c1
InChIKey: IRLOMICYHIARJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 359.39, ALogP 3.46, HBA 7, HBD 1, PSA 74.09, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: RYYQCANRHNEFSA-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Oc1nc2cnccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: ARRAFPHWAWKGMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 278.27, ALogP 2.58, HBA 5, HBD 3, PSA 94.92, QED 0.5
Compound (SMILES): COc1ccccc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: MCHZVJWHJZVLBG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 1, PSA 64.86, QED 0.62
Compound (SMILES): CSc1ccccc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIKey: HKJOROBKAQGBIU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.42, ALogP 4.28, HBA 6, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C(N)=O)c4)c3O)nc2c1
InChIKey: CBYXBTCUKCVBGI-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.47, ALogP 2.63, HBA 6, HBD 7, PSA 216.47, QED 0.14
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: ZGRFZJIZQMHGFV-AWAHEQQVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00722
Assay: Inhibition of Escherichia coli beta-galactosidase assessed as inhibition of nitrophenolate release by spectrophotometry
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.64, ALogP 0.5, HBA 8, HBD 5, PSA 133.57, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: GBRAQQUMMCVTAV-LXGUWJNJSA-N
Target: Putative beta-hexosaminidase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: Q9RK76
Assay: Inhibition of Streptomyces plicatus beta-D-hexosaminidase
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 204.23, ALogP -2.82, HBA 5, HBD 5, PSA 101.82, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2ccn(Cc3ccc(CCC(=O)O)cc3)n2)cc1
InChIKey: SNUVKRNTJYMXOK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.53, ALogP 5.57, HBA 4, HBD 3, PSA 96.25, QED 0.32
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: JZGWDENJLOXKLZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.41, ALogP 2.49, HBA 5, HBD 3, PSA 100.03, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: BWLBVHWCNZAPOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1CN(CCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: MGNXWBAKPMUJLV-BKRIMNEDSA-N
Target: Putative beta-hexosaminidase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: Q9RK76
Assay: Inhibition of Streptomyces plicatus beta-D-hexosaminidase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 536.7, ALogP 0.65, HBA 8, HBD 5, PSA 142.44, QED 0.25
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnccn2)c2cc(F)ccc21
InChIKey: XIGSWLZGUARZJY-MLPAPPSSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 321.31, ALogP 2.02, HBA 5, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C
InChIKey: MOQBCMVOFUTVHS-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 511.58, ALogP 5.54, HBA 5, HBD 3, PSA 109.66, QED 0.27