lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: UEKIYVKPQNKSDI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 470.61, ALogP 6.97, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): Cc1cccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)c1
InChIKey: IJMJVMSWHAZBCX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.61, ALogP 6.97, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): Cc1ccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIKey: HXIOTEHZQWSVKQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.61, ALogP 6.97, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2F)cc1
InChIKey: WGFPNGRJWOOKCJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.57, ALogP 6.8, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2cccc(F)c2)cc1
InChIKey: MGTIRLUSORKENF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 474.57, ALogP 6.8, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: MLOOVUVNIKTYNO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.57, ALogP 6.8, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2Cl)cc1
InChIKey: RUUQNJFWVPMAFK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.03, ALogP 7.32, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2cccc(Cl)c2Cl)cc1
InChIKey: PIMGXPUXKISFEY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.47, ALogP 7.97, HBA 4, HBD 0, PSA 52.6, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2Br)cc1
InChIKey: BBCHHZHONQIODT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.48, ALogP 7.43, HBA 4, HBD 0, PSA 52.6, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2OC(F)F)cc1
InChIKey: VCXYMJNGVSYJRM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 522.59, ALogP 7.27, HBA 5, HBD 0, PSA 61.83, QED 0.4
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2OC(F)(F)F)cc1
InChIKey: OEHQPCPLTDRMHT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 540.58, ALogP 7.56, HBA 5, HBD 0, PSA 61.83, QED 0.39
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2S(C)(=O)=O)cc1
InChIKey: XFHWMKIVZXRZNC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 534.67, ALogP 6.07, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2CO)cc1
InChIKey: REDIQMXVXNAKLK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.61, ALogP 6.16, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: VLVRSDVCINVCBX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.58, ALogP 7.68, HBA 4, HBD 0, PSA 52.6, QED 0.41
Compound (SMILES): O=C(CCCCSc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[nH]1)NO
InChIKey: AOFVDNFTELWRHV-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant HDAC11 (unknown origin) by homogeneous fluorescence release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.48, ALogP 3.87, HBA 5, HBD 3, PSA 95.08, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1)NO
InChIKey: UQSIPNLHOWORHA-BUHFOSPRSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant HDAC11 (unknown origin) by homogeneous fluorescence release assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 387.44, ALogP 3.57, HBA 4, HBD 3, PSA 91.32, QED 0.33
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccc(F)c1
InChIKey: QQDIFLSJMFDTCQ-FIFLTTCUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 314.32, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Oc1ccc(Nc2ncc(Br)c(NCC3CCCO3)n2)cc1F
InChIKey: PPQZOWQQGCUORP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.22, ALogP 3.42, HBA 6, HBD 3, PSA 79.3, QED 0.69
Compound (SMILES): Oc1ccc(Nc2ncc(Br)c(NCC3CCCO3)n2)cc1
InChIKey: MGJLMNKJNFDXAN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 365.23, ALogP 3.28, HBA 6, HBD 3, PSA 79.3, QED 0.71
Compound (SMILES): O=C(Nc1c(F)cccc1Cl)c1cnc(Nc2ccc(O)cc2)nc1NCC1CCCO1
InChIKey: ZJCUHIIRMSQNBU-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 457.89, ALogP 4.56, HBA 7, HBD 4, PSA 108.4, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc(Br)c(NCC3CCCO3)n2)ccc1O
InChIKey: RFCNWCOYQKFQFN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 379.26, ALogP 3.59, HBA 6, HBD 3, PSA 79.3, QED 0.69
Compound (SMILES): Clc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCC1CCCO1
InChIKey: VBTKXKSMAGZSGU-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 389.89, ALogP 3.3, HBA 7, HBD 2, PSA 71.54, QED 0.78
Compound (SMILES): Brc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCC1CCCO1
InChIKey: PGESMQRACNHWKD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 434.34, ALogP 3.41, HBA 7, HBD 2, PSA 71.54, QED 0.72
Compound (SMILES): O=C(Nc1c(F)cccc1Cl)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCC1CCCO1
InChIKey: OIMQRVNFJOBBFR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 527, ALogP 4.69, HBA 8, HBD 3, PSA 100.64, QED 0.39
Compound (SMILES): Clc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NCC1CCCO1
InChIKey: QEIBQCGEIITGSB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 388.9, ALogP 2.87, HBA 7, HBD 3, PSA 74.34, QED 0.7
Compound (SMILES): Brc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NCC1CCCO1
InChIKey: WFLAMPQVOLQOPV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.35, ALogP 2.98, HBA 7, HBD 3, PSA 74.34, QED 0.65
Compound (SMILES): O=C(Nc1c(F)cccc1Cl)c1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NCC1CCCO1
InChIKey: BZBLBRCKDWYYQD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 526.02, ALogP 4.27, HBA 8, HBD 4, PSA 103.44, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCC4CCCO4)n3)cc2)CC1
InChIKey: MMJSYUQCKWEFRW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.93, ALogP 3.22, HBA 7, HBD 2, PSA 65.55, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(NCC4CCCO4)n3)cc2)CC1
InChIKey: JLTSNIOKQHWJQS-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 447.38, ALogP 3.33, HBA 7, HBD 2, PSA 65.55, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)Nc4c(F)cccc4Cl)c(NCC4CCCO4)n3)cc2)CC1
InChIKey: OJJAREPKJLMJJP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 540.04, ALogP 4.61, HBA 8, HBD 3, PSA 94.65, QED 0.38
Compound (SMILES): Clc1cnc(Nc2ccc(C3CCNCC3)cc2)nc1NCC1CCCO1
InChIKey: HWTAGTMFLXLMPR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.92, ALogP 3.93, HBA 6, HBD 3, PSA 71.1, QED 0.7
Compound (SMILES): Brc1cnc(Nc2ccc(C3CCNCC3)cc2)nc1NCC1CCCO1
InChIKey: WPHNZBKYYJDOAW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.37, ALogP 4.04, HBA 6, HBD 3, PSA 71.1, QED 0.64
Compound (SMILES): O=C(Nc1c(F)cccc1Cl)c1cnc(Nc2ccc(C3CCNCC3)cc2)nc1NCC1CCCO1
InChIKey: VCWAVCRQHIGHCN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 525.03, ALogP 5.32, HBA 7, HBD 4, PSA 100.2, QED 0.32
Compound (SMILES): O=C(O)C1CCN(c2ccc(Nc3ncc(Cl)c(NCC4CCCO4)n3)cc2)CC1
InChIKey: IGGFXLKWTZXTSI-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.92, ALogP 3.77, HBA 7, HBD 3, PSA 99.61, QED 0.61
Compound (SMILES): O=C(Nc1c(F)cccc1Cl)c1cnc(Nc2ccc(N3CCC(C(=O)O)CC3)cc2)nc1NCC1CCCO1
InChIKey: OBUNCICRXATIOL-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 569.04, ALogP 5.16, HBA 8, HBD 4, PSA 128.71, QED 0.28
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(Nc3ncc(C(=O)Nc4c(F)cccc4Cl)c(NCC4CCCO4)n3)cc2)CC1
InChIKey: BYAHFOWYCAGFPM-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 using EAIYAAPFAKKK peptide substrate by 33P Hotspot assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 596.11, ALogP 5.3, HBA 8, HBD 3, PSA 111.72, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1
InChIKey: MMJSYUQCKWEFRW-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) peptide substrate by 33P Hotspot assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.93, ALogP 3.22, HBA 7, HBD 2, PSA 65.55, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@@H]4CCCO4)n3)cc2)CC1
InChIKey: MMJSYUQCKWEFRW-KRWDZBQOSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 kinase (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.93, ALogP 3.22, HBA 7, HBD 2, PSA 65.55, QED 0.77
Compound (SMILES): O=C(/C=C/COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIKey: OONQEODWFASAMP-QPJJXVBHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 341.3, ALogP -0.42, HBA 8, HBD 2, PSA 145.67, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
InChIKey: SNZRAAOAAADCKA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.33, ALogP 1.05, HBA 8, HBD 2, PSA 145.67, QED 0.38
Compound (SMILES): O=C(NO)c1cccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c1
InChIKey: CIUPGZOWQKBEHV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 377.33, ALogP 1.05, HBA 8, HBD 2, PSA 145.67, QED 0.38
Compound (SMILES): COc1cc(C(=O)NO)ccc1Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: GWDGJQYGMLZQBU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.36, ALogP 1.06, HBA 9, HBD 2, PSA 154.9, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NO
InChIKey: RMVNCAWMXWBJRH-DHZHZOJOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using Boc-Lys(acetyI)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 403.37, ALogP 1.45, HBA 8, HBD 2, PSA 145.67, QED 0.27
Compound (SMILES): O=C(CCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIKey: AGDGTFUFKSHWRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus using Ac-Leu-GlyLys(Ac)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.37, ALogP 0.59, HBA 8, HBD 2, PSA 145.67, QED 0.28
Compound (SMILES): CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccsc1)C(=O)NC1CCCCCCC1
InChIKey: DZNCSKSGDJQYEZ-UHFFFAOYSA-N
Target: Ubiquitin-like domain-containing CTD phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WVY7
Assay: Inhibition of His6-tagged UBLCP1 (unknown origin) expressed in Escherichia coli BL21 cells using pNPP as substrate at pH 6 at 25 degC by spectrophotometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 483.63, ALogP 5.72, HBA 5, HBD 3, PSA 95.86, QED 0.42
Compound (SMILES): CCCCC(Oc1cc(O)c(C(=O)O)cc1C#CC1CCCC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VZRRSMKKXNEYFE-UHFFFAOYSA-N
Target: Ubiquitin-like domain-containing CTD phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WVY7
Assay: Inhibition of His6-tagged UBLCP1 (unknown origin) expressed in Escherichia coli BL21 cells using pNPP as substrate at pH 6 at 25 degC by spectrophotometric analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 493.56, ALogP 4.98, HBA 6, HBD 3, PSA 114.32, QED 0.44
Compound (SMILES): CCCCC(Oc1cc(O)c(C(=O)O)cc1C#CC1CCCC1)C(=O)NC1CCCCCCC1
InChIKey: FOEBFYZERNEXBZ-UHFFFAOYSA-N
Target: Ubiquitin-like domain-containing CTD phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WVY7
Assay: Inhibition of His6-tagged UBLCP1 (unknown origin) expressed in Escherichia coli BL21 cells using pNPP as substrate at pH 6 at 25 degC by spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 469.62, ALogP 5.8, HBA 4, HBD 3, PSA 95.86, QED 0.42
Compound (SMILES): CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1)C(=O)NC1CCCCCCC1
InChIKey: GKMRUKHJUPQSIA-UHFFFAOYSA-N
Target: Ubiquitin-like domain-containing CTD phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WVY7
Assay: Inhibition of His6-tagged UBLCP1 (unknown origin) expressed in Escherichia coli BL21 cells using pNPP as substrate at pH 6 at 25 degC by spectrophotometric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 477.6, ALogP 5.66, HBA 4, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccc(CO)cc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WVYQSHSEPUJWAL-UHFFFAOYSA-N
Target: Ubiquitin-like domain-containing CTD phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WVY7
Assay: Inhibition of His6-tagged UBLCP1 (unknown origin) expressed in Escherichia coli BL21 cells using pNPP as substrate at pH 6 at 25 degC by spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 563.65, ALogP 5.83, HBA 5, HBD 4, PSA 116.09, QED 0.17
Compound (SMILES): CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1cccc(C(F)(F)F)c1)C(=O)NCC1COc2ccccc2O1
InChIKey: SPWPCOGCDLEFDB-UHFFFAOYSA-N
Target: Ubiquitin-like domain-containing CTD phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WVY7
Assay: Inhibition of His6-tagged UBLCP1 (unknown origin) expressed in Escherichia coli BL21 cells using pNPP as substrate at pH 6 at 25 degC by spectrophotometric analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 583.56, ALogP 5.4, HBA 6, HBD 3, PSA 114.32, QED 0.29
Compound (SMILES): CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1OC)C(=O)NC1CCCCCCC1
InChIKey: FSPRSTPGDJCWFW-UHFFFAOYSA-N
Target: Ubiquitin-like domain-containing CTD phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WVY7
Assay: Inhibition of His6-tagged UBLCP1 (unknown origin) expressed in Escherichia coli BL21 cells using pNPP as substrate at pH 6 at 25 degC by spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 507.63, ALogP 5.67, HBA 5, HBD 3, PSA 105.09, QED 0.38
Compound (SMILES): CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1OC(F)(F)F)C(=O)NC1CCCCC1
InChIKey: DPPSTFALTNIFPF-UHFFFAOYSA-N
Target: Ubiquitin-like domain-containing CTD phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WVY7
Assay: Competitive inhibition of His6-tagged UBLCP1 (unknown origin) expressed in Escherichia coli BL21 cells by Lineweaver-Burk plot analysis in presence of pNPP
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 533.54, ALogP 5.78, HBA 5, HBD 3, PSA 105.09, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(C(=O)P(=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O.[Na+].[Na+].[Na+].[Na+]
InChIKey: SDMJUHQFCZTLJR-DOBXRAAASA-J
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins followed by UV irradiation with 365 nm for 45 mins in presence of 1 mM DTT by pNPP assay
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 857.76, ALogP -3.16, HBA 12, HBD 12, PSA 404.19, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(=O)P(=O)([O-])O)cc1)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(N)=O.[Na+].[Na+].[Na+]
InChIKey: WXFFQSYUPVJZQA-SIUMKNMOSA-K
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins followed by UV irradiation with 365 nm for 45 mins by pNPP assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 884.83, ALogP -3.12, HBA 12, HBD 12, PSA 409.98, QED 0.04
Compound (SMILES): [2H]C([2H])([2H])Oc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC([2H])([2H])[2H]
InChIKey: SPMVMDHWKHCIDT-XERRXZQWSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of recombinant EphB2 (unknown origin) by cell-free assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 454.87, ALogP 5.64, HBA 7, HBD 2, PSA 107.74, QED 0.39
Compound (SMILES): CCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChIKey: CMBQZQWDEKQNGW-ATNUXVQMSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1-mediated DNA cleavage assessed as accumulation of nicked DNA by ethidium bromide staining based electrophoregram
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 308.51, ALogP 6.66, HBA 1, HBD 1, PSA 37.3, QED 0.26
Compound (SMILES): O=C(O)CCC/C=C\CC/C=C\Cc1ccccc1
InChIKey: NPUAJARKULJWIY-CFDRCTBLSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1-mediated DNA cleavage assessed as accumulation of nicked DNA by ethidium bromide staining based electrophoregram
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 258.36, ALogP 4.38, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(N)=O
InChIKey: DUUVFXYZUMMDDL-CPCREDONSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of PTP1B (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 910.83, ALogP 5.43, HBA 7, HBD 9, PSA 282.75, QED 0.03
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(OCc3ccc(C4CCCCC4)cc3)cc2)S/C1=N/c1ccc(CC(=O)O)cc1
InChIKey: RXIFUYSLXGOBOQ-HHHROSMJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of DiFMUP preincubated for 10 mins followed by DiFMUP addition measured after 5 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 540.69, ALogP 7.17, HBA 5, HBD 1, PSA 79.2, QED 0.31
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1
InChIKey: AEDMWJARWOMJKQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.22
Compound (SMILES): COc1ccc(B(O)O)c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1
InChIKey: GMNNTQPTKYJUKQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.25
Compound (SMILES): COc1cc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c(B(O)O)cc1OC
InChIKey: QDXNPCHFTVMHFO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.28
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCCCCB(O)O)nc1
InChIKey: QMQGUUOGRMUXFL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.21
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(B(O)O)c2)nc1
InChIKey: RUKCVKWAXNCZGI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 382.23
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(F)ccc2B(O)O)nc1
InChIKey: DLHXKIOUORFOQU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.22
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc3c(cc2B(O)O)OCO3)nc1
InChIKey: AJEKQDSOIAHGRB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.23
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCCc2ccccc2B(O)O)nc1
InChIKey: TVANIYMHXPLFFL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 396.25
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(B(O)O)cc2)nc1
InChIKey: UUNDOBHSENXEFU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.23
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccccc3)CC2)n1
InChIKey: DBGRICQASJFZGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin-labeled dUTP incorporation into DNA using polyr(A) x oligo(dT)16 template/primer hybrid
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.55, ALogP 4.27, HBA 7, HBD 2, PSA 103.17, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CN2CCC(Nc3nccc(Oc4c(C)cc(C#N)cc4C)n3)CC2)cc1
InChIKey: TXRJGLJSNLTCNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin-labeled dUTP incorporation into DNA using polyr(A) x oligo(dT)16 template/primer hybrid
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 470.58, ALogP 4.58, HBA 7, HBD 2, PSA 103.17, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccccc3F)CC2)n1
InChIKey: BXKUZZOHQNBGMS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin-labeled dUTP incorporation into DNA using polyr(A) x oligo(dT)16 template/primer hybrid
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.54, ALogP 4.41, HBA 7, HBD 2, PSA 103.17, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(F)cc3)CC2)n1
InChIKey: ZOXISKLCGMUDBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin-labeled dUTP incorporation into DNA using polyr(A) x oligo(dT)16 template/primer hybrid
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 474.54, ALogP 4.41, HBA 7, HBD 2, PSA 103.17, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(C#N)cc3F)CC2)n1
InChIKey: XFMJDLUIULTMRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin-labeled dUTP incorporation into DNA using polyr(A) x oligo(dT)16 template/primer hybrid
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 499.55, ALogP 4.28, HBA 8, HBD 2, PSA 126.96, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)n1
InChIKey: MTVCWSVICUVQIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin-labeled dUTP incorporation into DNA using polyr(A) x oligo(dT)16 template/primer hybrid
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 501.55, ALogP 4.18, HBA 9, HBD 2, PSA 146.31, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)n1
InChIKey: FSBLCTXYABQTPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin-labeled dUTP incorporation into DNA using polyr(A) x oligo(dT)16 template/primer hybrid
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 501.55, ALogP 4.18, HBA 9, HBD 2, PSA 146.31, QED 0.34
Compound (SMILES): O=c1[nH]c(Nc2ccccc2F)cc2ccccc12
InChIKey: GJDWOXAZPWKKJW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 254.26, ALogP 3.41, HBA 2, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): COc1ccc(Nc2cc3ccccc3c(=O)[nH]2)cc1
InChIKey: RXGIBMQNACKGPV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 13630 nM (pChEMBL 4.869999885559082)
Descriptors: MW 266.3, ALogP 3.28, HBA 3, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): O=c1[nH]c(Nc2ccccc2O)cc2ccccc12
InChIKey: HNQMDWNLNQXXEB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 252.27, ALogP 2.98, HBA 3, HBD 3, PSA 65.12, QED 0.61
Compound (SMILES): O=c1[nH]c(Nc2ccccc2-c2ccccc2)cc2ccccc12
InChIKey: YDBFJJUQYRNZCF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 312.37, ALogP 4.94, HBA 2, HBD 2, PSA 44.89, QED 0.56
Compound (SMILES): O=c1[nH]c(NCc2ccccc2)cc2ccccc12
InChIKey: NIDMERCGKPXLDI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 250.3, ALogP 3.14, HBA 2, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): COc1ccc(CNc2cc3ccccc3c(=O)[nH]2)cc1
InChIKey: IVAZHCBVWOTYMP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 280.33, ALogP 3.15, HBA 3, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)c1cc2ccccc2c(=O)[nH]1
InChIKey: AUIRQTFAPZMGGK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 264.33, ALogP 3.16, HBA 2, HBD 1, PSA 36.1, QED 0.79
Compound (SMILES): CN(Cc1ccccc1Br)c1cc2ccccc2c(=O)[nH]1
InChIKey: SAJLHZGGWYGBET-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 343.22, ALogP 3.93, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): O=c1[nH]c(Nc2nc[nH]n2)cc2ccccc12
InChIKey: MHXLJSPEEUDWKV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 227.23, ALogP 1.39, HBA 4, HBD 3, PSA 86.46, QED 0.62
Compound (SMILES): O=c1[nH]c(N2CCCCC2)cc2ccccc12
InChIKey: CSVRZMUDKREDMZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 228.29, ALogP 2.52, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): O=c1[nH]c(NCCCCCCO)cc2ccccc12
InChIKey: YNWPFNZDQQPIQS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 260.34, ALogP 2.49, HBA 3, HBD 3, PSA 65.12, QED 0.67