lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCCC3)[nH]n2)cc1
InChIKey: LZQMVVGBOPZASC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3 receptor in SH-SY5Y cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.5, ALogP 4.07, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCOCC3)[nH]n2)cc1
InChIKey: PNHTUMMCJLWVTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3 receptor in SH-SY5Y cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.47, ALogP 2.92, HBA 5, HBD 2, PSA 79.48, QED 0.7
Compound (SMILES): O=C(NOCCO)c1ccc2cnsc2c1Nc1ccc(I)cc1F
InChIKey: RWZBARRAYNKEQD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 473.27, ALogP 3.44, HBA 6, HBD 3, PSA 83.48, QED 0.29
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc2cnsc2c1Nc1ccc(I)cc1F
InChIKey: FOOQXAKAICKOPK-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 503.29, ALogP 2.8, HBA 7, HBD 4, PSA 103.71, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3n2)CC1
InChIKey: OIFRMGWBMAWZFZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kbeta (p110beta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.56, ALogP 0.7, HBA 11, HBD 1, PSA 135.08, QED 0.49
Compound (SMILES): C[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIKey: AQWQIQDUUYUMGY-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3Kbeta (p110beta/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2Br)CC1
InChIKey: NSQMUBUWCVCQFY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 552.46, ALogP 0.44, HBA 11, HBD 1, PSA 135.08, QED 0.48
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn12
InChIKey: XZMAYWPLOYTTDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U2OS cells assessed as inhibition of AKT Ser 473 phosphorylation by Western blot
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 487.59, ALogP -0.01, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: NOWKXPVUFWKFHF-UHFFFAOYSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG channel
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 493.65, ALogP 5.37, HBA 7, HBD 0, PSA 57.46, QED 0.36
Compound (SMILES): Nc1cccc(C2=N[C@H](C(=O)O)CS2)c1
InChIKey: SRUPSCWKTYPBRA-QMMMGPOBSA-N
Target: Beta-lactamase II (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q93T40
Assay: Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 222.27, ALogP 1.22, HBA 4, HBD 2, PSA 75.68, QED 0.74
Compound (SMILES): NCCSc1nc2ccccc2o1
InChIKey: LIZDKHZOMRDDRY-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human recombinant His6-tagged DDAH1 expressed in Escherichia coli BL21(DE3) using Nomega,Nomega-dimethyl-L-arginine as substrate after 80 mins by colorimetric ureido derivitization assay
Measurement: IC50 = 2700000 nM (pChEMBL 2.569999933242798)
Descriptors: MW 194.26, ALogP 1.88, HBA 4, HBD 1, PSA 52.05, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(=O)n(C(=O)c3cccs3)sc2n1
InChIKey: SRHVPBZHRXZPOR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 290.37, ALogP 2.82, HBA 6, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): COc1ccc(C(c2ccc3cccnc3c2O)N2CCOCC2)cc1
InChIKey: SBZQPOWZGHEGPU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.42, ALogP 3.37, HBA 5, HBD 1, PSA 54.82, QED 0.78
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NCC4SCCS4)c3c2-c2ccccc2)cc1
InChIKey: IHWDTUMEQRTNBN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 492.67, ALogP 5.72, HBA 8, HBD 1, PSA 63.42, QED 0.32
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1
InChIKey: ZJLXSIPWULUCRJ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.72, ALogP 5.98, HBA 7, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: NXDGLRGDIKDWIF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.13, ALogP 3.95, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1O
InChIKey: QCRAHGZZLAXPCG-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H]3CCCc4cccc1c43)CC2
InChIKey: JLFMYEAXZNPWBK-REWPJTCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 401.55, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIKey: PJANMOWVUZBDQF-XMMPIXPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 440.55, ALogP 3.64, HBA 5, HBD 1, PSA 59.27, QED 0.53
Compound (SMILES): COC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIKey: AQMPIDSGLFVVPL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 443.55, ALogP 3.65, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIKey: JCRHKNSIOZXKIA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 403.52, ALogP 3.05, HBA 5, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): CN(C)C(=O)C(CN1CCC2(CC1)OCCc1ccsc12)Cn1cccn1
InChIKey: JEMCPFWOAWEARU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 388.54, ALogP 2.21, HBA 6, HBD 0, PSA 50.6, QED 0.79
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: YWGYOBHYPGNKAP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 433.02, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1F)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: FARHIIJFUHOBIH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 416.56, ALogP 3.7, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CN(C)C(=O)C(Cc1c(F)cccc1F)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: LGAFQVJAALNXTN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 434.55, ALogP 3.84, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: GBQBCAWPXMRGMT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 467.46, ALogP 4.87, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: IAJRQPVDELSPGT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 451.01, ALogP 4.35, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: RUKSKNXOEXKBPC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 451.01, ALogP 4.35, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN(C)C(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: OQBZXQKRSGAFQD-FERBBOLQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 434.55, ALogP 3.84, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): Cc1cc(Nc2nc(NCCc3cccnc3)ncc2Br)n[nH]1
InChIKey: UOHJGIQDKUHCQV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.25, ALogP 3.06, HBA 6, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): C=CCNc1ncc(Br)c(Nc2cc(C)[nH]n2)n1
InChIKey: SPTHKMNQJXEORK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.17, ALogP 2.61, HBA 5, HBD 3, PSA 78.52, QED 0.74
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: ITMSGQSFXHYWNM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.21, ALogP 2.92, HBA 7, HBD 3, PSA 104.55, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(C(C)(C)C)no3)ncc2Br)n[nH]1
InChIKey: XKPXDWQAHHLAML-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.29, ALogP 3.91, HBA 7, HBD 3, PSA 104.55, QED 0.59
Compound (SMILES): COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: GRMVXENVVBTWDY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.29, ALogP 3.19, HBA 8, HBD 3, PSA 113.78, QED 0.45
Compound (SMILES): CCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: IMXLKPSPRSVIRB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.26, ALogP 3.57, HBA 7, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIKey: BUSNTKOLFQPMBH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.33, ALogP 4.4, HBA 7, HBD 3, PSA 104.55, QED 0.36
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1
InChIKey: AQHXGQTWGFVXTB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): Cc1cc(CNc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: TUBODGMMPFXPHH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.76, ALogP 2.81, HBA 7, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1
InChIKey: TWJNKGRJIMBKFD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.31, ALogP 2.16, HBA 7, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): COCCCc1cc(Nc2ccnc(NCc3cc(C)no3)n2)n[nH]1
InChIKey: QSABFBQRTHXLQJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 343.39, ALogP 2.43, HBA 8, HBD 3, PSA 113.78, QED 0.51
Compound (SMILES): Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIKey: ZWCOUICPAQBKJI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.44, ALogP 3.64, HBA 7, HBD 3, PSA 104.55, QED 0.43
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccn3)ncc2Br)n[nH]1
InChIKey: IFEWWVRHRCICRB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.22, ALogP 3.02, HBA 6, HBD 3, PSA 91.41, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(NCCCc3c[nH]nc3C)ncc2Br)n[nH]1
InChIKey: IBHYYPHHAZTAFQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.28, ALogP 3.09, HBA 6, HBD 4, PSA 107.2, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc(NCCc3ccco3)ncc2Br)n[nH]1
InChIKey: WCEVHFFJWJXDEU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.22, ALogP 3.26, HBA 6, HBD 3, PSA 91.66, QED 0.62
Compound (SMILES): Cc1cnc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)cn1
InChIKey: SRUVCUHDFMECCJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.23, ALogP 2.72, HBA 7, HBD 3, PSA 104.3, QED 0.63
Compound (SMILES): Cc1cc(CCNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: VRRTYIHFHYFVTA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.23, ALogP 2.97, HBA 7, HBD 3, PSA 104.55, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(NCc3ncccc3C)ncc2Br)n[nH]1
InChIKey: RPXBCSPUWUZWJR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.25, ALogP 3.33, HBA 6, HBD 3, PSA 91.41, QED 0.63
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(C(=O)N4CCCC4)no3)ncc2Br)n[nH]1
InChIKey: LLOWDDRQFFYWBN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.3, ALogP 2.85, HBA 8, HBD 3, PSA 124.86, QED 0.53
Compound (SMILES): Cc1cc(Nc2ccnc(NCc3cc(C4CC4)no3)n2)n[nH]1
InChIKey: KRVGQLWKOWWNIE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 2.73, HBA 7, HBD 3, PSA 104.55, QED 0.64
Compound (SMILES): Cc1cc(Nc2ccnc(NCc3cc(C(N)=O)no3)n2)n[nH]1
InChIKey: KOEAXAVGCYUVNR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.31, ALogP 0.95, HBA 8, HBD 4, PSA 147.64, QED 0.53
Compound (SMILES): Cc1cc(CNc2nccc(Nc3cc(CO)[nH]n3)n2)on1
InChIKey: QBUIUFWFHZYWJJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.31, ALogP 1.34, HBA 8, HBD 4, PSA 124.78, QED 0.54
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccccn3)ncc2Br)n[nH]1
InChIKey: CNWJZVFJMFMGFH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 374.25, ALogP 3.28, HBA 6, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): CCc1cc(Nc2nc(NCc3cc(-c4ccccn4)no3)ncc2Br)n[nH]1
InChIKey: OCTJJTONFVZCDV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.29, ALogP 3.93, HBA 8, HBD 3, PSA 117.44, QED 0.4
Compound (SMILES): CCCc1cc(Nc2nc(NCc3cccnc3)ncc2Br)n[nH]1
InChIKey: NJQNOQPUEHWZEG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.27, ALogP 3.67, HBA 6, HBD 3, PSA 91.41, QED 0.57
Compound (SMILES): N#Cc1ccc(Nc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: DBHPWAUUHYNUMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.68, ALogP 3.77, HBA 6, HBD 1, PSA 122.1, QED 0.68
Compound (SMILES): N#Cc1ccc(Oc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: YECHOSRSUGXSNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.66, ALogP 3.82, HBA 6, HBD 0, PSA 119.3, QED 0.62
Compound (SMILES): COc1ccc(Oc2nc(Cl)ccc2[N+](=O)[O-])cc1
InChIKey: IPZJMCGPCSSZJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.67, ALogP 3.44, HBA 5, HBD 0, PSA 74.49, QED 0.49
Compound (SMILES): CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3c1CCC(=O)N3)C2
InChIKey: CEVVMMPBOCCERE-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2-adrenoceptor in guinea-pig tracheal-strip assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 394.52, ALogP 3.19, HBA 4, HBD 4, PSA 81.59, QED 0.57
Compound (SMILES): CCc1cc2c(cc1CC)CC(NCCc1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: ZQWNZUAMWNPQGR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase in GTPgamma35S binding by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 3.66, HBA 3, HBD 3, PSA 65.12, QED 0.62
Compound (SMILES): CCc1cc2c(cc1CC)CC(C)(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: SXHDWOIPFGGJDK-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenoceptor in human bronchial smooth-muscle cell by cAMP assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 406.53, ALogP 3.54, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): CC(C)c1cc(Nc2nc(NCc3cccnc3)ncc2Br)n[nH]1
InChIKey: JNSMYVIVQDWCFM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.27, ALogP 3.84, HBA 6, HBD 3, PSA 91.41, QED 0.59
Compound (SMILES): COCCCc1cc(Nc2ccnc(NCc3cc(C4CC4)no3)n2)n[nH]1
InChIKey: WSNDHEGGDQJEPA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.43, ALogP 3, HBA 8, HBD 3, PSA 113.78, QED 0.47
Compound (SMILES): COCCCc1cc(Nc2ccnc(NCc3cc(C(N)=O)no3)n2)n[nH]1
InChIKey: ALJUSBALYODRPB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.39, ALogP 1.22, HBA 9, HBD 4, PSA 156.87, QED 0.38
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4ccccn4)n3)n[nH]2)cc(OC)c1
InChIKey: OGJAKSRIKBDGTD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 431.5, ALogP 3.75, HBA 8, HBD 3, PSA 109.87, QED 0.35
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)on4)n3)n[nH]2)cc(OC)c1
InChIKey: XXRQVZDYLNBSMD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant N terminal His6-tagged human IGF1R (959 to end) expressed in baculovirus infected Sf21 cells after 80 mins by caliper mobility shift assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc(COc3ccccc3)n2C)n(C)c1=O
InChIKey: ZMYAPXMDMKEKHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 300.32, ALogP 0.55, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(COc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: OTUXALWAARIWGY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(COc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: DQHYNJVVLXUJOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine receptor A1 in Sprague-Dawley rat whole brain cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 379.21, ALogP 1.31, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(COc3ccc(F)cc3)n2C)n(C)c1=O
InChIKey: XKYBJTZRSMYEDZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine receptor A1 in Sprague-Dawley rat whole brain cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 318.31, ALogP 0.69, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(CSc3ccccc3)n2C)n(C)c1=O
InChIKey: YVPZIZHNADXQNO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 316.39, ALogP 1.26, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(CSc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: UMARSZKDTRUYJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 350.83, ALogP 1.92, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): O=c1ccn2nc(Oc3ccc(F)cc3F)ccc2c1-c1c(F)cccc1F
InChIKey: SOVZJLPDHNBNIT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.3, ALogP 4.71, HBA 4, HBD 0, PSA 43.6, QED 0.48
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4)c3)ccc21
InChIKey: UCYGFPQTDUATIX-BMRADRMJSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 430.51, ALogP 6.48, HBA 3, HBD 1, PSA 51.1, QED 0.26
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4Cl)c3)ccc21
InChIKey: QOONPFGCOLWOAI-JQIJEIRASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.95, ALogP 7.13, HBA 3, HBD 1, PSA 51.1, QED 0.22
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(Cl)c4)c3)ccc21
InChIKey: GLGDYSAUMZBZES-FYWRMAATSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 56450 nM (pChEMBL 4.25)
Descriptors: MW 464.95, ALogP 7.13, HBA 3, HBD 1, PSA 51.1, QED 0.22
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccc(Cl)cc4)c3)ccc21
InChIKey: GKUXKGWAMJPLHX-MHWRWJLKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 15150 nM (pChEMBL 4.820000171661377)
Descriptors: MW 464.95, ALogP 7.13, HBA 3, HBD 1, PSA 51.1, QED 0.22
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4F)c3)ccc21
InChIKey: MTDWRXQEXJHLOT-JQIJEIRASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 15180 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.5, ALogP 6.62, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(F)c4)c3)ccc21
InChIKey: PZCHRFNIISVJGO-FYWRMAATSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 448.5, ALogP 6.62, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)ccc21
InChIKey: SIFCEWXBXAZVND-MHWRWJLKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 16540 nM (pChEMBL 4.78000020980835)
Descriptors: MW 448.5, ALogP 6.62, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)ccc21
InChIKey: XVCNLSABISKSRU-FYWRMAATSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.4, ALogP 7.24, HBA 3, HBD 1, PSA 51.1, QED 0.2
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)/C=C/c2ccc3c(c2)c2ccccc2n3C)c1
InChIKey: ASIMAKQUQPLQFA-BMRADRMJSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.53, ALogP 6.79, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc4c(c3)c3ccccc3n4C)c2)c1
InChIKey: OJRFYJLEFSJHPU-JQIJEIRASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 444.53, ALogP 6.79, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc4c(c3)c3ccccc3n4C)c2)cc1
InChIKey: SFUCEKBBLZIREF-GHRIWEEISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 15180 nM (pChEMBL 4.820000171661377)
Descriptors: MW 444.53, ALogP 6.79, HBA 3, HBD 1, PSA 51.1, QED 0.24
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)ccc21
InChIKey: RRNZZWYZTGNVTH-CPNJWEJPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.62, ALogP 7.78, HBA 3, HBD 1, PSA 51.1, QED 0.2
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21
InChIKey: WJQJDVYBDSWCTL-FYWRMAATSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 75020 nM (pChEMBL 4.119999885559082)
Descriptors: MW 498.5, ALogP 7.5, HBA 3, HBD 1, PSA 51.1, QED 0.2
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccco4)c3)ccc21
InChIKey: SROGQQCUQQWBCV-WYMLVPIESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 60280 nM (pChEMBL 4.21999979019165)
Descriptors: MW 420.47, ALogP 6.07, HBA 4, HBD 1, PSA 64.24, QED 0.28
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccs4)c3)ccc21
InChIKey: MNJKCTUNRQSSKW-WYMLVPIESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 71920 nM (pChEMBL 4.139999866485596)
Descriptors: MW 436.54, ALogP 6.54, HBA 4, HBD 1, PSA 51.1, QED 0.25
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)/C=C/c4ccccc4)c3)ccc21
InChIKey: FLQOLAXHXPYXHL-GTLAIDDRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 78160 nM (pChEMBL 4.110000133514404)
Descriptors: MW 456.55, ALogP 6.88, HBA 3, HBD 1, PSA 51.1, QED 0.22
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)C4CC4)c3)ccc21
InChIKey: SQGNWPWTSKHMHD-GXDHUFHOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 74450 nM (pChEMBL 4.130000114440918)
Descriptors: MW 394.47, ALogP 5.58, HBA 3, HBD 1, PSA 51.1, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccc3c(c2)c2ccccc2n3C)c1
InChIKey: PDNLVKADWRWGEK-ACCUITESSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 368.44, ALogP 5.19, HBA 3, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(N)c3)ccc21
InChIKey: SNWRBEUXVYBKQY-ZRDIBKRKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate after 5 mins by UV-spectrophotometric analysis
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.4, ALogP 4.81, HBA 3, HBD 1, PSA 48.02, QED 0.33
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]nc(C)c3c2c1
InChIKey: RWDXNDKTKLMVTA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.24, ALogP 1.72, HBA 3, HBD 2, PSA 70.77, QED 0.67
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1ccc([N+](=O)[O-])cc1
InChIKey: VYXSEDGNHNNIIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110gamma by fluorescence based immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.23, ALogP 3.91, HBA 5, HBD 1, PSA 93.82, QED 0.41
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1cccc([N+](=O)[O-])c1
InChIKey: XZNVQNCTBPDYRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110gamma by fluorescence based immunoassay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 413.23, ALogP 3.91, HBA 5, HBD 1, PSA 93.82, QED 0.41
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1ccc(C#N)cc1
InChIKey: VAJPJHIORYFVGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110gamma by fluorescence based immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.24, ALogP 3.87, HBA 4, HBD 1, PSA 74.47, QED 0.56
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1cccc(C#N)c1
InChIKey: MYWRGXOBTFOZAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110gamma by fluorescence based immunoassay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 393.24, ALogP 3.87, HBA 4, HBD 1, PSA 74.47, QED 0.56
Compound (SMILES): COc1ccc(Cn2c3ccc(Br)cc3c3c(C)n[nH]c(=O)c32)cc1
InChIKey: RLMVBDOMJXQMEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110gamma by fluorescence based immunoassay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 398.26, ALogP 4.01, HBA 4, HBD 1, PSA 59.91, QED 0.57
Compound (SMILES): COc1cccc(Cn2c3ccc(Br)cc3c3c(C)n[nH]c(=O)c32)c1
InChIKey: XAXTZRLEMGBGGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110gamma by fluorescence based immunoassay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.26, ALogP 4.01, HBA 4, HBD 1, PSA 59.91, QED 0.57
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZQYRDNFYQHYIPA-FZKQIMNGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.35, ALogP 2.76, HBA 7, HBD 2, PSA 117.42, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c(OC)c1
InChIKey: UCTXPISEYKNHPX-PIGZYNQJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by substrate addition measured for 30 mins by fluorometric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 518.38, ALogP 2.08, HBA 7, HBD 3, PSA 134.27, QED 0.38
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1)c1cccs1
InChIKey: KSMJBRDXKNNSIK-TVQRCGJNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 464.35, ALogP 2.12, HBA 6, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): O=C(N[C@@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1)c1cccs1
InChIKey: KSMJBRDXKNNSIK-NOZJJQNGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 464.35, ALogP 2.12, HBA 6, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccco1)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: UAGQDLDHLLZEMM-VNGHWMNVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 474.32, ALogP 2.05, HBA 6, HBD 3, PSA 128.95, QED 0.33
Compound (SMILES): O=C(NO)[C@H]1[C@@H](OCc2ccccc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CEAWBTVLSNHIPG-DLBZAZTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.32, ALogP 2.85, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CCCCCCO[C@H]1CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1C(=O)NO
InChIKey: OCDYYBBAQUGRML-JKSUJKDBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.92, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.37