lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCn1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O
InChIKey: USZKBPIOHOFYGO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 361.47, ALogP 2.88, HBA 5, HBD 3, PSA 116.03, QED 0.66
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(Cc3ccccc3)cc1-2
InChIKey: LEWFTXFYYKGWEQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 367.43, ALogP 2.35, HBA 5, HBD 3, PSA 116.03, QED 0.66
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(Cc3ccccn3)cc1-2
InChIKey: VWJGMZJJMHWHDO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.42, ALogP 1.74, HBA 6, HBD 3, PSA 128.92, QED 0.65
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(Cc3cccnc3)cc1-2
InChIKey: TYDMVCAAZFMLLZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.42, ALogP 1.74, HBA 6, HBD 3, PSA 128.92, QED 0.65
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(Cc3ccncc3)cc1-2
InChIKey: AUZFFNSTDMQUQM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.42, ALogP 1.74, HBA 6, HBD 3, PSA 128.92, QED 0.65
Compound (SMILES): COCCn1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O
InChIKey: YJJNBANRZSLOOR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.39, ALogP 0.95, HBA 6, HBD 3, PSA 125.26, QED 0.75
Compound (SMILES): CN(C)CCn1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O
InChIKey: ALYOPFXNKXEGSQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 348.43, ALogP 0.86, HBA 6, HBD 3, PSA 119.27, QED 0.74
Compound (SMILES): CN(CCn1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O)Cc1ccccc1
InChIKey: DCYQFRWIZCRDOT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 424.53, ALogP 2.43, HBA 6, HBD 3, PSA 119.27, QED 0.54
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CN(Cc4ccccc4)C3)cc1-2
InChIKey: YVSTVPRSHVSLKS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.51, ALogP 2.36, HBA 6, HBD 3, PSA 119.27, QED 0.58
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCN(Cc4ccccc4)C3)cc1-2
InChIKey: CMCAUNLIMUYFOJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.54, ALogP 2.75, HBA 6, HBD 3, PSA 119.27, QED 0.57
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4ccccc4)C3)cc1-2
InChIKey: PBMBSPKPCNQGKQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKK-alpha by substrate phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.57, ALogP 3.14, HBA 6, HBD 3, PSA 119.27, QED 0.55
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCN(Cc4ccccc4)CC3)cc1-2
InChIKey: ROWUHEGYLGJUFT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 450.57, ALogP 3.14, HBA 6, HBD 3, PSA 119.27, QED 0.55
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCCN(Cc4ccccc4)C3)cc1-2
InChIKey: JPYYNLKDMBTCJC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.53, HBA 6, HBD 3, PSA 119.27, QED 0.54
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4ccc(Cl)cc4)C3)cc1-2
InChIKey: BEMNGTIPVOLXEM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKK-alpha by substrate phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.01, ALogP 3.79, HBA 6, HBD 3, PSA 119.27, QED 0.51
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4ccc(Cl)cc4F)C3)cc1-2
InChIKey: LALWIFVAIZGAGQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKK-alpha by substrate phosphorylation assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 503, ALogP 3.93, HBA 6, HBD 3, PSA 119.27, QED 0.49
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4ccc(F)cc4F)C3)cc1-2
InChIKey: SRLKVLGGMNFMBJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKK-alpha by substrate phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.55, ALogP 3.42, HBA 6, HBD 3, PSA 119.27, QED 0.51
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4cc(F)c(F)cc4F)C3)cc1-2
InChIKey: RPPHKENVINJTNJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 504.54, ALogP 3.55, HBA 6, HBD 3, PSA 119.27, QED 0.46
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4ccc(N)cc4F)C3)cc1-2
InChIKey: CZHNJXJHEJSIBX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKK-alpha by substrate phosphorylation assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 483.57, ALogP 2.86, HBA 7, HBD 4, PSA 145.29, QED 0.41
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4ccc(O)cc4F)C3)cc1-2
InChIKey: ZBRPPZJCJXWUOZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.56, ALogP 2.98, HBA 7, HBD 4, PSA 139.5, QED 0.44
Compound (SMILES): COc1ccc(CN2CCCC(n3cc4c(n3)CCc3c-4sc(NC(N)=O)c3C(N)=O)C2)c(F)c1
InChIKey: VVKXYKWOSXQDEZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKK-alpha by substrate phosphorylation assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.58, ALogP 3.28, HBA 7, HBD 3, PSA 128.5, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(CN2CCCC(n3cc4c(n3)CCc3c-4sc(NC(N)=O)c3C(N)=O)C2)c(F)c1
InChIKey: UCUDBOVWZTVKCJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.61, ALogP 3.23, HBA 7, HBD 4, PSA 148.37, QED 0.39
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: ZFGJERKBORCEBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 319.38, ALogP 3.03, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCc1csc(NC(=O)Cc2ccc(OC)cc2)c1C(=O)OC
InChIKey: NUPODSCCIUNZSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 333.41, ALogP 3.29, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: JMFUODYQAAMVIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 359.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C(F)(F)F)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: RBMVEUBRPUKTBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 387.38, ALogP 4.13, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C#N)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: JTVHPFGRRUKYMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.39, ALogP 2.99, HBA 6, HBD 1, PSA 88.42, QED 0.81
Compound (SMILES): C#Cc1csc(NC(=O)Cc2ccc(OC)cc2)c1C(=O)OCC
InChIKey: DUBZBFMLYCNCJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 343.4, ALogP 3.1, HBA 5, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(-c2ccncc2)cc1
InChIKey: MZFRCQRBHBNGFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 366.44, ALogP 4.09, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCn2ccnc2)cc1
InChIKey: DIUBLEYZTHWMDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.5, ALogP 3.69, HBA 7, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: IOBZIJYYPWNRQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 430.57, ALogP 4.28, HBA 6, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCN2CCCC2)cc1
InChIKey: ZWGQEKKQEUZQBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 416.54, ALogP 3.89, HBA 6, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2cc[nH]c12
InChIKey: SJNCXKGDCBKLHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 328.39, ALogP 3.51, HBA 4, HBD 2, PSA 71.19, QED 0.72
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2nccnc12
InChIKey: PNTONLVXRZCBPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 341.39, ALogP 2.97, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2ncccc12
InChIKey: YKQSOUXCRZONQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.4, ALogP 3.57, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2cnccc12
InChIKey: YAOWLMDOOICXCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.4, ALogP 3.57, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)CN1C(=O)CCc2ccccc21
InChIKey: VYQHPOVDIRILEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.42, ALogP 2.76, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(CC(=O)Nc2scc(C)c2-c2nc(C)n[nH]2)cc1
InChIKey: LXZLCVFQXWMBJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 342.42, ALogP 3.34, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(-c3ccncc3)cc2)n1
InChIKey: LRMJMUNRVWCGNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 389.48, ALogP 4.39, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(OCCCN3CCCCC3)cc2)n1
InChIKey: JXLXJDMNSAFVFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 453.61, ALogP 4.59, HBA 6, HBD 2, PSA 83.14, QED 0.46
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3nccnc23)n1
InChIKey: UBQAXNUSTYBVJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 364.43, ALogP 3.27, HBA 6, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3ncccc23)n1
InChIKey: YPUXXNJBUOZMOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.45, ALogP 3.88, HBA 5, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1
InChIKey: HQBDXBBDGWHRLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 349.42, ALogP 3.57, HBA 5, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)CN2C(=O)CCc3ccccc32)n1
InChIKey: UNUTTXCETMYXRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.46, ALogP 3.07, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: JCKBTQZTGPJTII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.3, ALogP 3.21, HBA 5, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: ZOUZXNPDTXVSEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.85, ALogP 3.1, HBA 5, HBD 2, PSA 90.98, QED 0.72
Compound (SMILES): N#Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1
InChIKey: WNRCGOJLZOLSJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.42, ALogP 2.32, HBA 6, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: GLVDZCDUMFNCFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.29, ALogP 4.03, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: MYLVKAPPYVXQKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.84, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): N#Cc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1ncn[nH]1
InChIKey: VINQLWACVZJJIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.4, ALogP 3.13, HBA 6, HBD 2, PSA 107.35, QED 0.58
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: IHBXLESUKAAQDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.29, ALogP 4.03, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: BUCXDWXDBZUFMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 369.84, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): N#Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1
InChIKey: XCGZBGKVXSQTFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.4, ALogP 3.13, HBA 6, HBD 2, PSA 107.35, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c(OC)c1OC
InChIKey: YAIIJNQJELUHIO-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 437.24, ALogP 3.77, HBA 6, HBD 2, PSA 102.29, QED 0.5
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cc(Cl)ccc2Cl)c1O
InChIKey: VYOITJDJVZHUHN-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 416.05, ALogP 5.06, HBA 3, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1O
InChIKey: MMUXRUNCERQRLA-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 416.05, ALogP 5.06, HBA 3, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1O
InChIKey: UUIQKIYOWZYCAQ-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.05, ALogP 5.06, HBA 3, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2Cl)c1O
InChIKey: PVUKBHQGUQHJRE-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 450.5, ALogP 5.71, HBA 3, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIKey: OQMPYUOYAANCFA-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.5, ALogP 5.71, HBA 3, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1O
InChIKey: LJJSWOXJGYNAPV-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 337.16, ALogP 4.29, HBA 3, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O
InChIKey: HSLVYKLWJOZYGK-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.6, ALogP 4.95, HBA 3, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1O
InChIKey: PNQJJGAINRASQB-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.6, ALogP 4.95, HBA 3, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cc(Cl)ccc2Cl)c1O
InChIKey: DJRGFZXDSLHUDO-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 371.6, ALogP 4.95, HBA 3, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2Cl)c1O
InChIKey: JHAFQPFJQQFPBQ-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 406.05, ALogP 5.6, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIKey: DWGZVENDEYREEV-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.05, ALogP 5.6, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1O
InChIKey: QUIHLEQJNRBWAT-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 371.6, ALogP 4.95, HBA 3, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1O
InChIKey: XWOBNFGSYXZFEZ-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 320.7, ALogP 3.78, HBA 3, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O
InChIKey: JKFRNLRTGXTXAX-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 355.15, ALogP 4.43, HBA 3, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1O
InChIKey: BZRPDUHBADQSIQ-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.15, ALogP 4.43, HBA 3, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2cc(Cl)ccc2Cl)c1O
InChIKey: OVLPLOLPNCSCNQ-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.15, ALogP 4.43, HBA 3, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2Cl)c1O
InChIKey: QTIFKIAKSVIJRL-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.59, ALogP 5.09, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIKey: FZGREZXJUXEWOQ-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 389.59, ALogP 5.09, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): Cc1cc(C)cc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c1
InChIKey: NUELFFSBQVQCIE-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.22, ALogP 4.37, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c(Cl)c1OC
InChIKey: LKZOVZNGMCAABP-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.66, ALogP 4.42, HBA 5, HBD 2, PSA 93.06, QED 0.51
Compound (SMILES): COc1cc(F)c(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)cc1OC
InChIKey: IUSBHAZOFHDERN-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.21, ALogP 3.91, HBA 5, HBD 2, PSA 93.06, QED 0.54
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2OCc2ccccc2)c1O
InChIKey: OMMXQRZTFPYYKK-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 453.29, ALogP 5.33, HBA 4, HBD 2, PSA 83.83, QED 0.37
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(Oc3ccc(Cl)cc3)c2)c1O
InChIKey: ZWIQCCMDNULDBE-RUDMXATFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.71, ALogP 6.19, HBA 4, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Oc3ccc(Cl)cc3)cc2)c1O
InChIKey: QELPAXAOHMKDLV-XCVCLJGOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 473.71, ALogP 6.19, HBA 4, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccsc2)c1O
InChIKey: ZBWWQZGIMUNOQB-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 353.19, ALogP 3.81, HBA 4, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)cc1OC1CCCC1
InChIKey: GRVAWCSJVPSYFU-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 461.31, ALogP 5.08, HBA 5, HBD 2, PSA 93.06, QED 0.44
Compound (SMILES): CCOc1ccc2ccccc2c1/C=C/C(=O)c1cc(Br)cc(C(=O)O)c1O
InChIKey: QYKKJYQNERZCNG-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 441.28, ALogP 5.3, HBA 4, HBD 2, PSA 83.83, QED 0.4
Compound (SMILES): COc1cccc2c(/C=C/C(=O)c3cc(Br)cc(C(=O)O)c3O)cccc12
InChIKey: MDFNJCSFLCPRHL-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 427.25, ALogP 4.91, HBA 4, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc3sccc3c2)c1O
InChIKey: IHVVWEAIYNLJHI-HNQUOIGGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 403.25, ALogP 4.96, HBA 4, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2-c2ccco2)c1O
InChIKey: AKBHUVPNOOVSQX-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.22, ALogP 5.01, HBA 4, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cc3c(cc2Cl)OCO3)c1O
InChIKey: IXVWHLUCNRKZMS-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 425.62, ALogP 4.13, HBA 5, HBD 2, PSA 93.06, QED 0.57
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(OC(F)(F)F)c2)c1O
InChIKey: CRZJOWGXXWBYFY-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.16, ALogP 4.65, HBA 4, HBD 2, PSA 83.83, QED 0.53
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1O
InChIKey: QEAMPCGWOPDNKU-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 392.16, ALogP 3.66, HBA 5, HBD 2, PSA 117.74, QED 0.35
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(Br)c2)c1O
InChIKey: KGKZSVBVXSAVOB-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 426.06, ALogP 4.51, HBA 3, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(F)c2)c1O
InChIKey: QRBVIAAIJJAJEM-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 365.15, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): N#Cc1cc(Br)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIKey: PJRMHWGLCKKWNS-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.5, ALogP 5.88, HBA 3, HBD 1, PSA 61.09, QED 0.37
Compound (SMILES): Cc1cc(C(=O)O)c(O)c(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1
InChIKey: DYUXXJFDJNQXEK-GORDUTHDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.63, ALogP 5.26, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): O=C(/C=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1cc(Cl)cc(Cl)c1Cl
InChIKey: BKTJKHJOSQKWIJ-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 451.49, ALogP 5.92, HBA 4, HBD 1, PSA 80.44, QED 0.21
Compound (SMILES): O=C(/C=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1c(Cl)ccc(Cl)c1Cl
InChIKey: ZDOFYOVXFIELGN-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 451.49, ALogP 5.92, HBA 4, HBD 1, PSA 80.44, QED 0.21
Compound (SMILES): O=Cc1cc(Br)cc(C(=O)NCc2ccc(F)cc2)c1O
InChIKey: QFAUYKFXBSLALX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.16, ALogP 3.04, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)CCc2cc(Cl)ccc2Cl)c1O
InChIKey: PTWPVFXDJUAKBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.16, ALogP 4.35, HBA 3, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)NCc2ccc(F)cc2)c1O
InChIKey: FEYPDTLZCOGCCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.16, ALogP 2.92, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)NCc2ccc(F)cc2)c1O
InChIKey: VJKXNKDEIZSHEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.28, ALogP 2.77, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc(Br)ccc1O
InChIKey: CTMQJYBYUCFJGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.15, ALogP 3.22, HBA 2, HBD 2, PSA 49.33, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)C2
InChIKey: MGRXBAMJCADBPH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1-receptor in guinea pig brain membrane
Measurement: Ki = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 493.4, ALogP 4.01, HBA 6, HBD 1, PSA 69.26, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)CCN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: WDUFIDJKHNERGY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1-receptor in guinea pig brain membrane
Measurement: Ki = 5073 nM (pChEMBL 5.289999961853027)
Descriptors: MW 521.45, ALogP 4.09, HBA 6, HBD 1, PSA 69.26, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)N(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
InChIKey: YTILAONXGBUWJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1-receptor in guinea pig brain membrane
Measurement: Ki = 4521 nM (pChEMBL 5.340000152587891)
Descriptors: MW 493.4, ALogP 4.06, HBA 6, HBD 1, PSA 69.26, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CCC2
InChIKey: NJCIKEWNYXOLNQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1-receptor in guinea pig brain membrane
Measurement: Ki = 2068 nM (pChEMBL 5.679999828338623)
Descriptors: MW 521.45, ALogP 4.44, HBA 6, HBD 1, PSA 69.26, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)N(CCCCN(N)C(=O)c1cc(Br)cc(OC)c1OC)CCCC2
InChIKey: KNENSPPBLHIBLS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1-receptor in guinea pig brain membrane
Measurement: Ki = 2564 nM (pChEMBL 5.590000152587891)
Descriptors: MW 536.47, ALogP 4.42, HBA 7, HBD 1, PSA 86.49, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)N(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CCC2
InChIKey: WMUIQMCPUDAHIH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1-receptor in guinea pig brain membrane
Measurement: Ki = 4499 nM (pChEMBL 5.349999904632568)
Descriptors: MW 507.43, ALogP 4.45, HBA 6, HBD 1, PSA 69.26, QED 0.48
Compound (SMILES): COc1cc(Br)cc(C(=O)NCCCCN(C)CCc2ccccc2)c1OC
InChIKey: QVIFOKZGFUAKHS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1-receptor in guinea pig brain membrane
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 449.39, ALogP 4.15, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): O=C(O)c1cccc(Nc2ccccc2)c1
InChIKey: RCHSJRJPIWLNPN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 by fluorimetric method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(O)c1ccc(Nc2ccccc2)cc1
InChIKey: DPAMLADQPZFXMD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 by fluorimetric method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: YRZASYCIZSWCKB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: WVJCBUXADPESMP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 by fluorimetric method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: MDZIRNPRVJEHHX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 by fluorimetric method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(Cl)cc2)c1
InChIKey: UPJCPFBYPSSQEM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 by fluorimetric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(Br)cc2)c1
InChIKey: QGRMQUFALFJLGQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 by fluorimetric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 292.13, ALogP 3.89, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: KMYHPILDAZPTQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.34, ALogP 4.43, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: RAYGAWWVJQZVJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 by fluorimetric method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87