lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N/C(=C\c1cccs1)C(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: HICQRSUXWXXZFA-FLWJIMEMSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human KLK5 expressed in insect cell/baculovirus using Abz-KLYSSKQ-EDDnp as substrate by Dixon plot analysis
Measurement: Ki = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 428.51, ALogP 2.09, HBA 6, HBD 2, PSA 85.89, QED 0.66
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: XOVKSCAELXYJEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated intracellular tyrosine phosphorylation in EGF-stimulated human A431 cells after 2.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.3, ALogP 3.94, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCOCOCOCCO4)c1
InChIKey: VSUSOVZFENSCKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated intracellular tyrosine phosphorylation in EGF-stimulated human A431 cells after 2.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.3, ALogP 3.87, HBA 8, HBD 1, PSA 83.96, QED 0.61
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCSCCO4)c1
InChIKey: RLLLZDOUARGSHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated intracellular tyrosine phosphorylation in EGF-stimulated human A431 cells after 2.5 hrs by SDS-PAGE analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.32, ALogP 4.64, HBA 6, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): Clc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: JOFVJRWULICIKS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated intracellular tyrosine phosphorylation in EGF-stimulated human A431 cells after 2.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 401.85, ALogP 3.83, HBA 7, HBD 1, PSA 74.73, QED 0.7
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cc23)OCCCSCCCO4)c1
InChIKey: UAUYDWVTYSZYGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated intracellular tyrosine phosphorylation in EGF-stimulated human A431 cells after 2.5 hrs by SDS-PAGE analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.37, ALogP 5.42, HBA 6, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): Fc1ccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)cc1Cl
InChIKey: DHDUWXQFEYJFTD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated intracellular tyrosine phosphorylation in EGF-stimulated human A431 cells after 2.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 419.84, ALogP 3.97, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-mediated intracellular tyrosine phosphorylation in EGF-stimulated human A431 cells after 2.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIKey: IUWUWDZSSTZGAS-JQIJEIRASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.5, ALogP 4.61, HBA 6, HBD 0, PSA 78.63, QED 0.48
Compound (SMILES): CCCCOS(=O)(=O)/C=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIKey: DZFSCWMNTBYUGX-OBGWFSINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.55, ALogP 5.39, HBA 6, HBD 0, PSA 78.63, QED 0.29
Compound (SMILES): CCCCOS(=O)(=O)/C=C/c1ccc(OCCc2csc(-c3ccccc3)n2)cc1
InChIKey: OKUXXATYQVKWDN-SAPNQHFASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.59, ALogP 5.55, HBA 6, HBD 0, PSA 65.49, QED 0.29
Compound (SMILES): COS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccccc2)oc1C
InChIKey: LZLJTMWLGXWJKP-FBMGVBCBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 505.59, ALogP 5.8, HBA 7, HBD 0, PSA 87.86, QED 0.24
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccccc2)oc1C
InChIKey: XOCUAMWMGQFJHC-HTXNQAPBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.62, ALogP 6.19, HBA 7, HBD 0, PSA 87.86, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCC3)[nH]n2)cc1
InChIKey: BGJJEMSVLGIVLI-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 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 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
InChIKey: YJOREKPBKODAPH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 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 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: POWHTVORLJYXLJ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 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 344.43, ALogP 3.81, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(Br)cc2)n[nH]1
InChIKey: MIQNWMJNRQADMN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 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 405.34, ALogP 4.43, HBA 3, HBD 2, PSA 61.02, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCOCC3)[nH]n2)cc1
InChIKey: RPLWNHKGFXWLSL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 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 358.44, ALogP 2.53, HBA 5, HBD 2, PSA 79.48, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCCC3)[nH]n2)cc1
InChIKey: LZQMVVGBOPZASC-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 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: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha1beta1deltagamma receptor in human TE671 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 HCT116 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
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 HCT116 cells after 2 hrs by immunoblotting method
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
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: 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 = 8.3 nM (pChEMBL 8.079999923706055)
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: 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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 541.56, ALogP 0.7, HBA 11, HBD 1, PSA 135.08, QED 0.49
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)C[C@H](C)N1Cc1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: BEBZIYDIUWXWRQ-IYBDPMFKSA-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 501.62, ALogP 0.46, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): C[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIKey: AQWQIQDUUYUMGY-HNNXBMFYSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CN(C)CC(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: NJFPAGGSHFZGCM-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 480.58, ALogP -0.19, HBA 11, HBD 1, PSA 121.25, QED 0.51
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: YSZKJGOGZGYCHQ-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 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2Br)CC1
InChIKey: NSQMUBUWCVCQFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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: 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: Ki = 10.1 nM (pChEMBL 8)
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: 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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)C)nnc2c1
InChIKey: QOUXRSOLEJEKEB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 348.45, ALogP 3.89, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: NOWKXPVUFWKFHF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Antagonist activity at human CRF2 receptor expressed in IMR32 cells assessed as inhibition of CRF-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.65, ALogP 5.37, HBA 7, HBD 0, PSA 57.46, QED 0.36
Compound (SMILES): CCc1nn2c(-c3ccc(OC)cc3Cl)cccc2c1N(CC1CC1)CC1CC1
InChIKey: KVASTLRGMIBAPG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.96, ALogP 5.85, HBA 4, HBD 0, PSA 29.77, QED 0.47
Compound (SMILES): CCc1nn2c(-c3ccc(OC)cc3C)cccc2c1N(CC1CC1)CC1CC1
InChIKey: CMRCYQQISUODOQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.54, ALogP 5.51, HBA 4, HBD 0, PSA 29.77, QED 0.51
Compound (SMILES): CCc1nn2c(-c3ccc(C)cc3OC)cccc2c1N(CC1CC1)CC1CC1
InChIKey: LIHUKIXNMIMCTO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.54, ALogP 5.51, HBA 4, HBD 0, PSA 29.77, QED 0.51
Compound (SMILES): CCc1nn2c(-c3c(C)cc(C)cc3OC)cccc2c1N(CC1CC1)CC1CC1
InChIKey: QSFPAIIHYRCTNL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 403.57, ALogP 5.82, HBA 4, HBD 0, PSA 29.77, QED 0.47
Compound (SMILES): CCc1nn2c(-c3c(C)cc(OC)cc3C)cccc2c1N(CC1CC1)CC1CC1
InChIKey: GHQRQQCZXYFOJN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.57, ALogP 5.82, HBA 4, HBD 0, PSA 29.77, QED 0.47
Compound (SMILES): CCCN(CCC)c1c(CC)nn2c(-c3ccc(OC)cc3Cl)cccc12
InChIKey: DRWYUCDDLDWYEY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.94, ALogP 5.85, HBA 4, HBD 0, PSA 29.77, QED 0.49
Compound (SMILES): CCCN(CCC)c1c(CC)nn2c(-c3ccc(OC)cc3C)cccc12
InChIKey: DNIIFUHGOJFDAU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 365.52, ALogP 5.51, HBA 4, HBD 0, PSA 29.77, QED 0.53
Compound (SMILES): CCc1nn2c(-c3c(OC)cc(C)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
InChIKey: NKVCJTKLCHHPSE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.62, ALogP 5.53, HBA 6, HBD 0, PSA 48.23, QED 0.42
Compound (SMILES): CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
InChIKey: KGMOFBPANMLEMS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.65, ALogP 5.37, HBA 7, HBD 0, PSA 57.46, QED 0.36
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4CC4)c(OC)nn23)c(OC)c1
InChIKey: JINWZKYMIOVZFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.62, ALogP 4.82, HBA 8, HBD 0, PSA 66.69, QED 0.38
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4CC4)c(SC)nn23)c(OC)c1
InChIKey: DWCQOEDTKJJIBX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.69, ALogP 5.53, HBA 8, HBD 0, PSA 57.46, QED 0.31
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4CC4)c(C)nn23)c(OC)c1
InChIKey: PPSFAYXLBKTJPN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.62, ALogP 5.12, HBA 7, HBD 0, PSA 57.46, QED 0.4
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccccc2)=N1
InChIKey: HOZQYTNELGLJMC-QMMMGPOBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of recombinant Pseudomonas aeruginosa MBL IMP-1 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 207.25, ALogP 1.63, HBA 3, HBD 1, PSA 49.66, QED 0.8
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: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 222.27, ALogP 1.22, HBA 4, HBD 2, PSA 75.68, QED 0.74
Compound (SMILES): CCCCCCc1c(O)ccc2c1O[C@]1(C2=O)C(Cl)=C(Cl)C(=O)N1C
InChIKey: ZSUZJBBHPTXKIV-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.26, ALogP 3.95, HBA 4, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): NCCSc1nc2ccccc2o1
InChIKey: LIZDKHZOMRDDRY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 194.26, ALogP 1.88, HBA 4, HBD 1, PSA 52.05, QED 0.76
Compound (SMILES): c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: DWKOHZOFAQOTJK-SFHVURJKSA-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.46, ALogP 4.88, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): COc1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: SBHYBWQELBVOKE-IBGZPJMESA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 401.47, ALogP 5.16, HBA 6, HBD 1, PSA 69.41, QED 0.48
Compound (SMILES): COc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: FEXVIXMEUVTBHL-IBGZPJMESA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.48, ALogP 4.89, HBA 5, HBD 2, PSA 72.06, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: RJLNLVYAPQUXHT-SFHVURJKSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.53, ALogP 4.55, HBA 7, HBD 1, PSA 94.32, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: CVTCSZACUVUSGL-SFHVURJKSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 448.55, ALogP 4.29, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: LRMPRIGQMPFPKE-IBGZPJMESA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.59, ALogP 4.13, HBA 6, HBD 2, PSA 100.21, QED 0.42
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: QTNKXMYRBAGZLL-SFHVURJKSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.55, ALogP 4.06, HBA 7, HBD 2, PSA 106.35, QED 0.42
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: IAAPQGNOFQITDM-SFHVURJKSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.56, ALogP 3.79, HBA 6, HBD 3, PSA 109, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: ZCGVSDXRFDWUEC-QFIPXVFZSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.58, ALogP 4.82, HBA 6, HBD 2, PSA 75.3, QED 0.38
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3)oc3ncnc(NC[C@@H]4CCCO4)c23)cc1
InChIKey: GTSNNTDAKWQGOW-DEOSSOPVSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.6, ALogP 4.86, HBA 8, HBD 1, PSA 81.88, QED 0.35
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)cc1
InChIKey: JHNSTBKMCKEIOG-DEOSSOPVSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.62, ALogP 4.59, HBA 7, HBD 2, PSA 84.53, QED 0.35
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)cc1
InChIKey: XXAHEYLYVXIYBY-DEOSSOPVSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 483.62, ALogP 5.36, HBA 6, HBD 2, PSA 75.3, QED 0.33
Compound (SMILES): O=C1CCCN1CCOc1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XBDUCNRQAWTJSA-QHCPKHFHSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 498.58, ALogP 5.15, HBA 7, HBD 1, PSA 89.72, QED 0.34
Compound (SMILES): O=C1CCCN1CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: MLQAHECZEBQZAW-QHCPKHFHSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.6, ALogP 4.88, HBA 6, HBD 2, PSA 92.37, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: AMCLGXSTNAYPRR-FQEVSTJZSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.52, ALogP 4.85, HBA 6, HBD 1, PSA 80.49, QED 0.46
Compound (SMILES): CN(C)C(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: YBUFDDGLSIKXKX-FQEVSTJZSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.54, ALogP 4.58, HBA 5, HBD 2, PSA 83.14, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: VFAGEZQRPABLEY-IBGZPJMESA-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 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 428.49, ALogP 4.51, HBA 6, HBD 2, PSA 89.28, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: HFDYQWRQWFAJCS-IBGZPJMESA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.51, ALogP 4.24, HBA 5, HBD 3, PSA 91.93, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1)N1CCOCC1
InChIKey: YRUNEMUFLAPIPR-QFIPXVFZSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.56, ALogP 4.62, HBA 7, HBD 1, PSA 89.72, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1)N1CCOCC1
InChIKey: BMKALYOYIWENJD-QFIPXVFZSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.57, ALogP 4.36, HBA 6, HBD 2, PSA 92.37, QED 0.42
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2C2=CCCCC2)cc1
InChIKey: HSQAIUJPDZYVTE-QFIPXVFZSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.61, ALogP 5.11, HBA 6, HBD 2, PSA 75.3, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2C2=CCCC2)cc1
InChIKey: UGWUZQMVZBEBRJ-NRFANRHFSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.58, ALogP 4.72, HBA 6, HBD 2, PSA 75.3, QED 0.49
Compound (SMILES): c1cncc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)c1
InChIKey: QLCIIESATDMYLX-QHCPKHFHSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 484.6, ALogP 4.75, HBA 7, HBD 2, PSA 88.19, QED 0.35
Compound (SMILES): COc1cccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NC[C@@H]4CCCO4)c23)c1
InChIKey: XMSTXAFMIGLWTF-VWLOTQADSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.64, ALogP 5.37, HBA 7, HBD 2, PSA 84.53, QED 0.3
Compound (SMILES): CCCCOS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccccc2)oc1C
InChIKey: SROHNOCERBHNFW-DYTRJAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.67, ALogP 6.97, HBA 7, HBD 0, PSA 87.86, QED 0.12
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccccc2)sc1C
InChIKey: GXJPNBIBGZSLEH-HTXNQAPBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.69, ALogP 6.66, HBA 7, HBD 0, PSA 74.72, QED 0.19
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccccc2)cc1OCCc1csc(-c2ccccc2)n1
InChIKey: UALQRLOMUOSNPY-FBMGVBCBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 521.66, ALogP 6.35, HBA 7, HBD 0, PSA 74.72, QED 0.2
Compound (SMILES): CCOS(=O)(=O)/C=C/Cc1nc(-c2ccccc2)sc1C
InChIKey: IEEUZKANMFJADT-YRNVUSSQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 3.54, HBA 5, HBD 0, PSA 56.26, QED 0.76
Compound (SMILES): CCOS(=O)(=O)/C=C/Cc1cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2o1
InChIKey: BFRSRVLGGOZESB-VIZOYTHASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.54, ALogP 5.44, HBA 7, HBD 0, PSA 91.77, QED 0.29
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2cc(-c3ccccc3)on2)cc1
InChIKey: AHBNPUGJUDOXSD-OUKQBFOZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.44, ALogP 4.26, HBA 6, HBD 0, PSA 78.63, QED 0.54
Compound (SMILES): CCOc1ccc(-c2cc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)no2)cc1
InChIKey: KRUHXPUUYRFLGC-BUHFOSPRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.49, ALogP 4.66, HBA 7, HBD 0, PSA 87.86, QED 0.43
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCNc2nc(-c3ccccc3)cs2)cc1
InChIKey: OIUDCIITUDURRV-NTCAYCPXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.55, ALogP 4.64, HBA 7, HBD 1, PSA 77.52, QED 0.37
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCNc2nc(-c3ccccc3)cs2)cc1
InChIKey: OBKNYNVUBDJCJJ-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 444.58, ALogP 5.03, HBA 7, HBD 1, PSA 77.52, QED 0.33
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3)cs2)cc1
InChIKey: ROJFJKKYLYKBJF-SAPNQHFASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 458.61, ALogP 5.42, HBA 7, HBD 1, PSA 77.52, QED 0.29
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3)c(C)s2)c(OC)c1
InChIKey: DXTCXVIIONSDKN-SAPNQHFASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.66, ALogP 5.74, HBA 8, HBD 1, PSA 86.75, QED 0.24
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3)c(-c3ccccc3)s2)c(OC)c1
InChIKey: RTFQDMYHHCPNHL-DYTRJAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 564.73, ALogP 7.09, HBA 8, HBD 1, PSA 86.75, QED 0.13
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OC)c(OCCCCNc2nc(-c3ccccc3)cs2)c1
InChIKey: HELQQJOBWFGINW-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 488.63, ALogP 5.43, HBA 8, HBD 1, PSA 86.75, QED 0.25
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OC)c(OCCCCNc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1
InChIKey: JZFJSKKSIUFSTD-DYTRJAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 564.73, ALogP 7.09, HBA 8, HBD 1, PSA 86.75, QED 0.13
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OC)c(OCCCCNc2nc(-c3ccccc3)c(C)s2)c1
InChIKey: PHLXPJLRQJSYPW-SAPNQHFASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 502.66, ALogP 5.74, HBA 8, HBD 1, PSA 86.75, QED 0.24
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3)c(C)s2)cc1
InChIKey: UTBPNWMZDCJGDX-OBGWFSINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 472.63, ALogP 5.73, HBA 7, HBD 1, PSA 77.52, QED 0.27
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: RAJWECONQHKNMP-ZBJSNUHESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 534.7, ALogP 7.09, HBA 7, HBD 1, PSA 77.52, QED 0.15
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIKey: MTMKYKQMJUQENH-DYTRJAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 534.7, ALogP 7.09, HBA 7, HBD 1, PSA 77.52, QED 0.15
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3cccs3)cs2)cc1
InChIKey: UGTKDRQJHANGLC-RVDMUPIBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.63, ALogP 5.48, HBA 8, HBD 1, PSA 77.52, QED 0.28
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccn3)cs2)cc1
InChIKey: LMEDYMTXRWZJBL-FOWTUZBSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 459.59, ALogP 4.81, HBA 8, HBD 1, PSA 90.41, QED 0.31
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3cccc4ccccc34)cs2)cc1
InChIKey: LDGUATDYSCMYRI-KNTRCKAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 508.67, ALogP 6.57, HBA 7, HBD 1, PSA 77.52, QED 0.17
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3cccc(OC)c3)cs2)cc1
InChIKey: UBDYUPGEFORZAS-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 488.63, ALogP 5.43, HBA 8, HBD 1, PSA 86.75, QED 0.25
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccc(OC)cc3)cs2)cc1
InChIKey: NWTPQPSLMIBUPN-SAPNQHFASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.63, ALogP 5.43, HBA 8, HBD 1, PSA 86.75, QED 0.25
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIKey: ACDVMWKFMLMMTI-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 537.5, ALogP 6.18, HBA 7, HBD 1, PSA 77.52, QED 0.22
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3Cl)cs2)cc1
InChIKey: DTICCJGCCPUGTQ-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.05, ALogP 6.07, HBA 7, HBD 1, PSA 77.52, QED 0.24
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3F)cs2)cc1
InChIKey: WTTHUIAUQWDYOC-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 476.6, ALogP 5.56, HBA 7, HBD 1, PSA 77.52, QED 0.27
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: XNZLUOPCHGGMRI-DTQAZKPQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.6, ALogP 5.56, HBA 7, HBD 1, PSA 77.52, QED 0.27
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)C)nnc2c1F
InChIKey: ZVBTZTQYHOXIBC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.42, ALogP 4.31, HBA 4, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(Cl)Cl)CC1
InChIKey: ISHQZWGKIWGKBX-DBEBIPAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 560.53, ALogP 5.75, HBA 5, HBD 1, PSA 48.83, QED 0.3
Compound (SMILES): COc1cc(C(Nc2ccccn2)c2cc(Cl)c3cccnc3c2O)cc(Br)c1O
InChIKey: WSPTWHGPLHCGCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 486.75, ALogP 5.67, HBA 6, HBD 3, PSA 87.5, QED 0.34
Compound (SMILES): O=C(/C=C/S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: JQUIAFRAJYJJPD-MDZDMXLPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.76, ALogP 3.65, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): Cc1cc(C)c2c(=O)n(C(=O)c3cccs3)sc2n1
InChIKey: SRHVPBZHRXZPOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.42, ALogP 3.37, HBA 5, HBD 1, PSA 54.82, QED 0.78