lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC1=NCCNC(c2ccc(F)cc2)=C1
InChIKey: LJGKTXZEJHDRQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 261.34, ALogP 2.56, HBA 3, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): C[C@@H](c1ccccc1)c1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CNC(C)(C)C)ccn23)n1
InChIKey: GPSPXYIRXJRLAQ-FQEVSTJZSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 479.6, ALogP 6.64, HBA 5, HBD 1, PSA 55.11, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)nc1
InChIKey: OYWWKKYTRPWVCD-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled darglitazone from human PPAR gamma by SPA assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.45, ALogP 3.84, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NCc4ccccc4F)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: FWIRQPTYAFFUNS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 535.53, ALogP 3.46, HBA 7, HBD 3, PSA 132.06, QED 0.25
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4noc(-c5ccccc5)n4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: ASJAUOVNUCTXEI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 528.52, ALogP 4.11, HBA 9, HBD 2, PSA 141.88, QED 0.23
Compound (SMILES): N#Cc1ccc2[nH]c(=O)c(-c3cc4cc(CN5CCC(CN)CC5)ccc4[nH]3)cc2c1
InChIKey: NWQVZCBTPOUGFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.51, ALogP 3.72, HBA 4, HBD 3, PSA 101.7, QED 0.48
Compound (SMILES): NCC1CCN(Cc2ccc3[nH]c(-c4cc5cc(C(N)=O)ccc5[nH]c4=O)cc3c2)CC1
InChIKey: NLNRSUOKZKHOFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 429.52, ALogP 2.95, HBA 4, HBD 4, PSA 121, QED 0.39
Compound (SMILES): COc1ccc(C)c(Nc2ccnc(-n3cnc4ccccc43)n2)c1
InChIKey: RVVDPUXOUTYLSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.38, ALogP 3.88, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1Nc1ccnc(-n2cnc3ccccc32)n1
InChIKey: UJGCEEVWASQPGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.34, ALogP 4.01, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NCc4cccc(F)c4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: CACMQTZSAXPCFI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 535.53, ALogP 3.46, HBA 7, HBD 3, PSA 132.06, QED 0.25
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5F)no4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: GVQBOJQAYUWFEZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 546.51, ALogP 4.25, HBA 9, HBD 2, PSA 141.88, QED 0.22
Compound (SMILES): N#Cc1ccc2[nH]c(=O)c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)cc2c1
InChIKey: MWAPYBBXQBEQIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.47, ALogP 4.53, HBA 3, HBD 2, PSA 75.68, QED 0.55
Compound (SMILES): O=c1[nH]c2ccc(Br)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: LZHCRWLAJUPZKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 436.35, ALogP 5.42, HBA 2, HBD 2, PSA 51.89, QED 0.45
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(-n2cnc3ccccc32)ncn1
InChIKey: ZWPJNEGQWRQNFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(Cl)nc(-n2cnc3ccccc32)n1
InChIKey: PVESGQMXHABCTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.8, ALogP 4.23, HBA 6, HBD 2, PSA 75.86, QED 0.54
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NCc4ccc(F)cc4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: HXWAXUQSZMRTTE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 535.53, ALogP 3.46, HBA 7, HBD 3, PSA 132.06, QED 0.25
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)no4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: PBXGGFUTOUWSQP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 546.51, ALogP 4.25, HBA 9, HBD 2, PSA 141.88, QED 0.22
Compound (SMILES): NC(=O)c1ccc2[nH]c(=O)c(-c3cc4cc(CN5CCCCC5)ccc4[nH]3)cc2c1
InChIKey: ZXNNOKYYNWCZSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 400.48, ALogP 3.76, HBA 3, HBD 3, PSA 94.98, QED 0.49
Compound (SMILES): O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: JRWKQEATLFJZFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.52, ALogP 5.05, HBA 3, HBD 3, PSA 80.57, QED 0.38
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(N)nc(-n2cnc3ccccc32)n1
InChIKey: KJXSQSSXPPESAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 332.37, ALogP 3.16, HBA 7, HBD 3, PSA 101.88, QED 0.53
Compound (SMILES): CNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1
InChIKey: SYLMPQKCYDUZSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.39, ALogP 3.61, HBA 7, HBD 3, PSA 87.89, QED 0.52
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: DGZLJIUYIIKNRM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 504.5, ALogP 3.04, HBA 8, HBD 3, PSA 144.95, QED 0.28
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)no4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: SUMNMUSMCVCNRE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 546.51, ALogP 4.25, HBA 9, HBD 2, PSA 141.88, QED 0.22
Compound (SMILES): O=c1[nH]c2ccc(-c3cc[nH]n3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: JPHFPXZCRMQUKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.52, ALogP 5.05, HBA 3, HBD 3, PSA 80.57, QED 0.38
Compound (SMILES): O=c1[nH]c2ccc(-n3ccnc3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: LQASNXUEIMNWOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Release of camptothecin-induced cell cycle arrest in NCI-H1299 cells mediated by CHEK1 inhibition
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 423.52, ALogP 4.85, HBA 4, HBD 2, PSA 69.71, QED 0.43
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(N(C)C)nc(-n2cnc3ccccc32)n1
InChIKey: FJZMHBBVHSAAAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 360.42, ALogP 3.64, HBA 7, HBD 2, PSA 79.1, QED 0.58
Compound (SMILES): COc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1
InChIKey: ISFNKUSTYAJVQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 347.38, ALogP 3.58, HBA 7, HBD 2, PSA 85.09, QED 0.59
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)Nc4cccnc4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: ABCSNHDQYHOLOO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 504.5, ALogP 3.04, HBA 8, HBD 3, PSA 144.95, QED 0.28
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccn5)no4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: FUUSOAVBYCIIOJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 529.51, ALogP 3.5, HBA 10, HBD 2, PSA 154.77, QED 0.23
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3C
InChIKey: RDUORFDQRFHYBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 216.28, ALogP 2.38, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): Cn1cc(-c2ccc3[nH]c(=O)c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)cc3c2)cn1
InChIKey: CRUSRZJJCKYHJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.55, ALogP 5.06, HBA 4, HBD 2, PSA 69.71, QED 0.41
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(N2CCOCC2)nc(-n2cnc3ccccc32)n1
InChIKey: AAABTPAECTZDET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.46, ALogP 3.41, HBA 8, HBD 2, PSA 88.33, QED 0.54
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(N2CCN(C)CC2)nc(-n2cnc3ccccc32)n1
InChIKey: QBHKYEDKYFZJRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.5, ALogP 3.32, HBA 8, HBD 2, PSA 82.34, QED 0.53
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NCc4ccccn4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: UZAMKIKZKYPSEU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 518.53, ALogP 2.71, HBA 8, HBD 3, PSA 144.95, QED 0.26
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccnc5)no4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: ONEARHBMUZXDAC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.51, ALogP 3.5, HBA 10, HBD 2, PSA 154.77, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c1ccncc1n2C
InChIKey: XBRYDHQDILJNCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 2.74, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): O=c1[nH]c2ccc(-c3cnsc3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: ZBOACVGUBMXGQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 440.57, ALogP 5.79, HBA 4, HBD 2, PSA 64.78, QED 0.37
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(OCCN2CCOCC2)nc(-n2cnc3ccccc32)n1
InChIKey: DKDNLOIZODSWFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.51, ALogP 3.28, HBA 9, HBD 2, PSA 97.56, QED 0.45
Compound (SMILES): COc1ccc(C)c(Nc2cc(OCCN3CCOCC3)nc(-n3cnc4ccccc43)n2)c1
InChIKey: PDTNLBGBMBSYHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.54, ALogP 3.59, HBA 9, HBD 1, PSA 86.56, QED 0.43
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NCc4cccnc4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: DGAMJHDFRZBGST-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 518.53, ALogP 2.71, HBA 8, HBD 3, PSA 144.95, QED 0.26
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccncc5)no4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: QKSNNIINMGAXNH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 529.51, ALogP 3.5, HBA 10, HBD 2, PSA 154.77, QED 0.23
Compound (SMILES): Cn1nnc(-c2ccc3[nH]c(=O)c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)cc3c2)n1
InChIKey: KQSPGFVWHKWOOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 439.52, ALogP 3.85, HBA 6, HBD 2, PSA 95.49, QED 0.44
Compound (SMILES): Oc1ccc2[nH]c3cnccc3c2c1
InChIKey: ZJFQROWBHQUHHK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.2, ALogP 2.42, HBA 2, HBD 2, PSA 48.91, QED 0.56
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(NCCN2CCOCC2)nc(-n2cnc3ccccc32)n1
InChIKey: LEJLOLDFFUBEFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.53, ALogP 3.32, HBA 9, HBD 3, PSA 100.36, QED 0.4
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(OCCN2CCN(C)CC2)nc(-n2cnc3ccccc32)n1
InChIKey: MOVGDCRHBYCORJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 459.55, ALogP 3.2, HBA 9, HBD 2, PSA 91.57, QED 0.44
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: XRSYNYGEEYTXJV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 402.38, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5F)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: GVNHCTDFGAQJEV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 531.5, ALogP 4.46, HBA 8, HBD 2, PSA 128.99, QED 0.3
Compound (SMILES): O=c1[nH]c2ccc(-n3ccnn3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: BVMPOFIIMLEMOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 424.51, ALogP 4.24, HBA 5, HBD 2, PSA 82.6, QED 0.45
Compound (SMILES): Cn1c2ccc(O)cc2c2ccncc21
InChIKey: JRRFUIIDNJTOQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 2.43, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): Cc1nccc2c1[nH]c1ccc(O)cc12
InChIKey: QMMOFTKCULGVPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 2.73, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1
InChIKey: OAILDJYOGMMAOQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src by ProFlour assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 431.54, ALogP 4.33, HBA 8, HBD 3, PSA 91.13, QED 0.36
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(NCCCN(C)C)nc(-n2cnc3ccccc32)n1
InChIKey: MVKGUNMZRDVMIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.52, ALogP 3.94, HBA 8, HBD 3, PSA 91.13, QED 0.37
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5F)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: WKFZJKDVVULWLA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 545.52, ALogP 4.85, HBA 8, HBD 2, PSA 128.99, QED 0.21
Compound (SMILES): O=c1[nH]c2ccc(-n3nccn3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: LNJCLGSHZRMFDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.51, ALogP 4.24, HBA 5, HBD 2, PSA 82.6, QED 0.45
Compound (SMILES): Cc1nccc2c3cc(O)ccc3n(C)c12
InChIKey: IEGAEJKWYJMBPB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 2.74, HBA 3, HBD 1, PSA 38.05, QED 0.62
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(NCCCN2CCNCC2)nc(-n2cnc3ccccc32)n1
InChIKey: JEMXTCIGNVLCJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.57, ALogP 3.28, HBA 9, HBD 4, PSA 103.16, QED 0.3
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(NCCN2CCN(C)CC2)nc(-n2cnc3ccccc32)n1
InChIKey: TWPPSXBPGYMAFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 458.57, ALogP 3.23, HBA 9, HBD 3, PSA 94.37, QED 0.39
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4cnc(-c5ccccc5)o4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: HKBSSSQFZVTLRZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 527.53, ALogP 4.71, HBA 8, HBD 2, PSA 128.99, QED 0.22
Compound (SMILES): COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: VZODRLLXYBAWGB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 531.5, ALogP 4.46, HBA 8, HBD 2, PSA 128.99, QED 0.3
Compound (SMILES): O=c1[nH]c2ccc(-c3cccc(O)c3)cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1
InChIKey: ZUGRIAPYOYLOBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.55, ALogP 6.03, HBA 3, HBD 3, PSA 72.12, QED 0.31
Compound (SMILES): COc1cc(-c2ccc3[nH]c(=O)c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)cc3c2)ccc1O
InChIKey: QSCYNBDSVWIZMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.58, ALogP 6.04, HBA 4, HBD 3, PSA 81.35, QED 0.29
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(NN2CCN(C)CC2)nc(-n2cnc3ccccc32)n1
InChIKey: YGIOZEDCNGHXBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 430.52, ALogP 3.15, HBA 9, HBD 3, PSA 94.37, QED 0.44
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(NN2CCOCC2)nc(-n2cnc3ccccc32)n1
InChIKey: HKZOITOMJYEGPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.47, ALogP 3.23, HBA 9, HBD 3, PSA 100.36, QED 0.46
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: OSPKZTFBTJTJIO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 527.53, ALogP 4.71, HBA 8, HBD 2, PSA 128.99, QED 0.22
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: FGEWPRGSHIGWTP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 545.52, ALogP 4.85, HBA 8, HBD 2, PSA 128.99, QED 0.21
Compound (SMILES): O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1
InChIKey: ICHOLMVVOUHOKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.51, ALogP 5, HBA 3, HBD 3, PSA 80.57, QED 0.37
Compound (SMILES): O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: ULZYSIHDBMUGLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 425.49, ALogP 3.9, HBA 4, HBD 3, PSA 89.8, QED 0.41
Compound (SMILES): Cc1ccc(O)cc1Nc1cc(CC2CCN(C)CC2)nc(-n2cnc3ccccc32)n1
InChIKey: PRXMVDNNJXFKQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck by ProFlour assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.54, ALogP 4.46, HBA 7, HBD 2, PSA 79.1, QED 0.49
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3[nH]c(-c4cc5cc(-c6cnn(C)c6)ccc5[nH]c4=O)cc3c2)CC1
InChIKey: LDSLNFUFDXDXJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.57, ALogP 3.74, HBA 5, HBD 2, PSA 90.02, QED 0.41
Compound (SMILES): COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: WQEWUDDCLBFKFR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 531.5, ALogP 4.46, HBA 8, HBD 2, PSA 128.99, QED 0.3
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3[nH]c(-c4cc5cc(-c6cn[nH]c6)ccc5[nH]c4=O)cc3c2)CC1
InChIKey: YZAHMIZAOIVVEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 466.55, ALogP 3.73, HBA 4, HBD 3, PSA 100.88, QED 0.38
Compound (SMILES): COCC(=O)N1CCN(Cc2ccc3[nH]c(-c4cc5cc(-c6cn[nH]c6)ccc5[nH]c4=O)cc3c2)CC1
InChIKey: ILLUPUCDIYNDAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHEK1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 496.57, ALogP 3.36, HBA 5, HBD 3, PSA 110.11, QED 0.33
Compound (SMILES): O=C1NCc2c3c(c4sc5ccccc5c4c21)Cc1ccccc1-3
InChIKey: GSHILQCUENBVBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.41, ALogP 4.87, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)n1
InChIKey: ZVIWALRWYYSHSU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: NJCBPLQYZDLBCA-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 372.47, ALogP 0.94, HBA 5, HBD 2, PSA 76.12, QED 0.61
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YCCUTKPNUYYNML-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 369.47, ALogP 1.91, HBA 4, HBD 2, PSA 72.88, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Nc1ncccc1-c1ccncn1
InChIKey: QMXVDPWJPUPBDB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 532.57, ALogP 6.85, HBA 6, HBD 2, PSA 83.04, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Oc1ncccc1-c1ccncn1
InChIKey: PSDTVRBCPBZBIK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.42, ALogP 5.91, HBA 5, HBD 1, PSA 77, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(C#Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: ZMHVJFIIASNLTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 437.42, ALogP 4.42, HBA 3, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2c1
InChIKey: NKKSIIYIDSJFSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.43, ALogP 6.21, HBA 2, HBD 1, PSA 41.99, QED 0.38
Compound (SMILES): COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: CKZHFOKQZRZCPF-ROUUACIJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 in human A549 cells assessed as potentiation of gefitinib-mediated inhibition of cell viability by measuring gefitinib IC50 at 10 uM after 96 hrs by CellTiter-Glo assay (Rvb = 8 microM)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.47, ALogP 2.04, HBA 5, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Oc1ncccc1-c1ccncn1
InChIKey: WPGZZMRHHXVHEX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.42, ALogP 5.91, HBA 5, HBD 1, PSA 77, QED 0.41
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(Oc2ncccc2-c2ccncn2)c1
InChIKey: ZHGVDHRJPICWON-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 480.45, ALogP 5.92, HBA 6, HBD 1, PSA 86.23, QED 0.37
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3sc1c1sc3ccccc3c21
InChIKey: CQEVJRRZNCUCAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 359.43, ALogP 5.31, HBA 4, HBD 1, PSA 46.17, QED 0.38
Compound (SMILES): O=C1NCc2c1c1c3ccccc3sc1c1sc3ccccc3c21
InChIKey: CZIPPPSRRVAZPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 5.67, HBA 3, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCCNC(=N)N)CC5)CCCC4)c3Cl)c2n1
InChIKey: BQIHVDDBUCQADT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 746.76, ALogP 5.04, HBA 7, HBD 4, PSA 170.81, QED 0.11
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: IXBJGIDDOVBBHA-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 747.81, ALogP 6.27, HBA 6, HBD 1, PSA 108.91, QED 0.16
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCCNC(=N)N)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: SGZFXXCCCMIAJP-PMERELPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 804.87, ALogP 4.73, HBA 7, HBD 4, PSA 170.81, QED 0.08
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCC[N+](C)(C)C)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: OZDVKEYRBSMIOJ-XIFFEERXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 805.91, ALogP 5.95, HBA 6, HBD 1, PSA 108.91, QED 0.16
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCCN)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: KGVCQYGFCAZHMO-PMERELPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 762.82, ALogP 5.2, HBA 7, HBD 2, PSA 134.93, QED 0.18
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN)CC5)CCCC4)c3Cl)c2n1
InChIKey: CSMQUTKOEXQGEE-DEOSSOPVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 719.74, ALogP 4.46, HBA 8, HBD 3, PSA 160.95, QED 0.25
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: ZTSGFIVHGSJVSQ-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 762.82, ALogP 5.2, HBA 7, HBD 2, PSA 134.93, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@H](CCCN)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: QITHTRJZTFUQEO-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 762.82, ALogP 5.2, HBA 7, HBD 2, PSA 134.93, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCNC(=N)N)CC5)CCCC4)c3Cl)c2n1
InChIKey: COEYQHHSXLKKSG-DEOSSOPVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 761.78, ALogP 3.98, HBA 8, HBD 5, PSA 196.83, QED 0.1
Compound (SMILES): COc1ccc(C2CCCCC2)cc1NC(=O)c1ccc(C)c(Oc2ncccc2-c2ccnc3ccccc23)c1
InChIKey: SHMGVQVSZPVFOT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 543.67, ALogP 8.71, HBA 5, HBD 1, PSA 73.34, QED 0.22
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: SZUYSSJXWHWXNT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 691.7, ALogP 4.71, HBA 6, HBD 1, PSA 108.91, QED 0.33
Compound (SMILES): COc1ccc(C2CCCCC2)cc1NC(=O)c1ccc(C)c(Oc2ncccc2-c2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: NJUPUUPUXIZPJV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 604.71, ALogP 8.12, HBA 8, HBD 1, PSA 104.69, QED 0.18
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: FITBAVZSOSBRLL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 719.76, ALogP 5.49, HBA 6, HBD 1, PSA 108.91, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1Oc1ncccc1-c1ccncn1
InChIKey: QLGAQJUHADDMHQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.55, ALogP 6.9, HBA 6, HBD 1, PSA 80.24, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIKey: FCPPQNZGDIZFLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.37, ALogP 4.04, HBA 4, HBD 2, PSA 80.9, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2n1
InChIKey: AIMHAFQTBGSBMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.42, ALogP 5.61, HBA 3, HBD 1, PSA 54.88, QED 0.42
Compound (SMILES): Nc1ncc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1
InChIKey: FDWJEDYUZLTROC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 382.35, ALogP 3.73, HBA 4, HBD 2, PSA 80.9, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccncn1
InChIKey: CWCDKJWYUZLNHQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 535.53, ALogP 5.75, HBA 7, HBD 1, PSA 89.47, QED 0.34
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: HJPYQPWVTVOICU-NDEPHWFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 734.77, ALogP 4.42, HBA 7, HBD 2, PSA 134.93, QED 0.28
Compound (SMILES): CNc1nccc(-c2cc(C)cnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2C)n1
InChIKey: WDEPCTJBPQDCEB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 576.62, ALogP 7.25, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)n1
InChIKey: HHKWHHAJTWLRKG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 564.57, ALogP 5.79, HBA 8, HBD 2, PSA 101.5, QED 0.29
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)Cc2ccccc2-1
InChIKey: UZHRKFKSACFLDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 324.34, ALogP 3.78, HBA 2, HBD 2, PSA 61.96, QED 0.43
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCc2ccccc2-1
InChIKey: NHDDTLMPCVOXFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.37, ALogP 3.97, HBA 2, HBD 2, PSA 61.96, QED 0.48
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: AVCCDSXROVKBCO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 733.78, ALogP 5.88, HBA 6, HBD 1, PSA 108.91, QED 0.18
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: MUDWHYIJGIKXCZ-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 748.8, ALogP 4.81, HBA 7, HBD 2, PSA 134.93, QED 0.25
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: CRIVQNIFBMFYFY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 597.62, ALogP 6.17, HBA 8, HBD 2, PSA 95.51, QED 0.2
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCC[N+](C)(C)C)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: YBXZHIHWNYKOOP-YTTGMZPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 791.89, ALogP 5.56, HBA 6, HBD 1, PSA 108.91, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCN)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: YNRYMESMEWCAES-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 748.8, ALogP 4.81, HBA 7, HBD 2, PSA 134.93, QED 0.25
Compound (SMILES): CNc1ncnc(-c2cc(C)cnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2C)n1
InChIKey: IVAVNCBIUFAQJJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 577.61, ALogP 6.65, HBA 8, HBD 2, PSA 105.16, QED 0.25
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=N)NCCCN(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: GRBKYJHPFBQCDR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 718.75, ALogP 4.95, HBA 7, HBD 3, PSA 130.96, QED 0.14
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)ccc2C)n1
InChIKey: TYDADJOKJRXQDT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 594.64, ALogP 5.74, HBA 9, HBD 2, PSA 108.4, QED 0.22
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=N)NCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: OXBPIRJBTBFPSO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 733.79, ALogP 5.09, HBA 6, HBD 3, PSA 127.72, QED 0.11
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: HHKGVQGXRGQBBA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 598.61, ALogP 5.57, HBA 9, HBD 2, PSA 108.4, QED 0.21
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C4CCCCC4)ccc3OC)ccc2C)n1
InChIKey: KGUBPBXMEHAZKB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.64, ALogP 6.99, HBA 7, HBD 2, PSA 98.26, QED 0.26
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)CCc1ccccc1-3
InChIKey: RAOJISQDGOOXTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.38, ALogP 4.33, HBA 1, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)CCc2ccccc2-1
InChIKey: MOAOTAXYKBTMAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 324.38, ALogP 4.33, HBA 1, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(C)C)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: RPYXKMBWDGGRIV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 572.69, ALogP 5.67, HBA 9, HBD 2, PSA 108.4, QED 0.22
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCSCC4)c3Cl)c2n1
InChIKey: YJBRLIUTIXOWRV-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 780.86, ALogP 4.77, HBA 8, HBD 2, PSA 134.93, QED 0.25
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C4CC4)ccc3N(C)CCCN(C)C)c2)n1
InChIKey: ONNAUHNPKVGFEK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 570.67, ALogP 5.42, HBA 9, HBD 2, PSA 108.4, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCNCC4)c3Cl)c2n1
InChIKey: MEPUHSNMRSGIAZ-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 763.81, ALogP 3.62, HBA 8, HBD 3, PSA 146.96, QED 0.24
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCN(C)CC4)c3Cl)c2n1
InChIKey: WJEPXRSGCSZBGV-PMERELPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 777.84, ALogP 3.96, HBA 8, HBD 2, PSA 138.17, QED 0.26