lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: JGHISYSDWKNXIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.97, ALogP 4.18, HBA 7, HBD 3, PSA 109.11, QED 0.34
Compound (SMILES): CCN(CC)CCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: RNCWDFDHRZZNLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 521.03, ALogP 4.96, HBA 7, HBD 3, PSA 109.11, QED 0.27
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(CCN4CCCC4)c3)c2)c1)Nc1ccccc1Cl
InChIKey: GRSJRAKNDSATJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 519.01, ALogP 4.71, HBA 7, HBD 3, PSA 109.11, QED 0.31
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1ccccc1Cl
InChIKey: ILUOKEKSMZBBQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.98, ALogP 4.54, HBA 7, HBD 4, PSA 117.9, QED 0.31
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNC4)c3)c2)c1)Nc1ccccc1Cl
InChIKey: IMARJVJNXLXPIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 490.96, ALogP 4.15, HBA 7, HBD 4, PSA 117.9, QED 0.32
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1
InChIKey: WPHKXBQJXHEIBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 454.96, ALogP 4.24, HBA 5, HBD 3, PSA 91.29, QED 0.45
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NCCCN3CCCC3)c2)c1)Nc1ccccc1Cl
InChIKey: AEIFWDBNYVIAIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.97, ALogP 4.39, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl
InChIKey: XDNOBDTYZKRSTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 452.95, ALogP 3.9, HBA 5, HBD 4, PSA 100.08, QED 0.46
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)CC1
InChIKey: QPRPISWDHJGCPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 466.97, ALogP 4.24, HBA 5, HBD 3, PSA 91.29, QED 0.51
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CNC3)c2)c1)Nc1ccccc1Cl
InChIKey: SADIOHYAMYOCER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 410.87, ALogP 2.87, HBA 5, HBD 4, PSA 100.08, QED 0.52
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CCNC3)c2)c1)Nc1ccccc1Cl
InChIKey: QEDOJEYFKHMOIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.89, ALogP 3.26, HBA 5, HBD 4, PSA 100.08, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1C/C=C\C[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: IADBAPJHJXBZHX-XPUURIDESA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of Ach-evoked current after 5 mins by voltage-clamp technique
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1532.74
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1C/C=C/C[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: IADBAPJHJXBZHX-OEGYHRNRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in Xenopus oocytes assessed as inhibition of Ach-evoked current after 5 mins by voltage-clamp technique
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1532.74
Compound (SMILES): CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIKey: NHQZPUJZMXFCFZ-SDNWHVSQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 642.16, ALogP 6.73, HBA 7, HBD 3, PSA 135.44, QED 0.16
Compound (SMILES): CC(C)Cc1cc(=O)nc(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)[nH]1
InChIKey: JWAAZJGPZWZEJM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.9, ALogP 3.25, HBA 6, HBD 3, PSA 112.15, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(C(C)(C)C)[nH]2)c1O
InChIKey: RWAZVTQXGWHWFP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 399.9, ALogP 3.35, HBA 6, HBD 3, PSA 112.15, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(C3CC3)[nH]2)c1O
InChIKey: KDPQMQOXXCNRGP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.86, ALogP 2.93, HBA 6, HBD 3, PSA 112.15, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(C3CCC3)[nH]2)c1O
InChIKey: YNPVFEDORYPHIU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.88, ALogP 3.32, HBA 6, HBD 3, PSA 112.15, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(C3CCCC3)[nH]2)c1O
InChIKey: LYEQQHUNRMJWEV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.91, ALogP 3.71, HBA 6, HBD 3, PSA 112.15, QED 0.65
Compound (SMILES): CC1CCCC1c1cc(=O)nc(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)[nH]1
InChIKey: OJYVDVJJTVJQMP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 425.94, ALogP 3.96, HBA 6, HBD 3, PSA 112.15, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(C3(C)CCC3)[nH]2)c1O
InChIKey: XQCOJZVTCQDWHW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.91, ALogP 3.5, HBA 6, HBD 3, PSA 112.15, QED 0.65
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(C(C)(C)CF)[nH]2)c1O
InChIKey: QGXUYGOUMKXNNO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.89, ALogP 3.3, HBA 6, HBD 3, PSA 112.15, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(C(C)(C)C(F)(F)F)[nH]2)c1O
InChIKey: ROBOHFYBTNAIJX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.87, ALogP 3.89, HBA 6, HBD 3, PSA 112.15, QED 0.59
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(C(C)(C)F)[nH]2)c1O
InChIKey: SEWDJXPIGZYPQH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 403.86, ALogP 3.26, HBA 6, HBD 3, PSA 112.15, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(C3CC(F)(F)C3)[nH]2)c1O
InChIKey: CFGBDSAPHMGQRL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.86, ALogP 3.57, HBA 6, HBD 3, PSA 112.15, QED 0.62
Compound (SMILES): COCc1cc(=O)nc(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)[nH]1
InChIKey: HQGFQAPYKSSVSA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.85, ALogP 2.2, HBA 7, HBD 3, PSA 121.38, QED 0.65
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)cc(C3CCOCC3)[nH]2)c1O
InChIKey: UDPYGVKYTRIFOI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.91, ALogP 2.95, HBA 7, HBD 3, PSA 121.38, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)c(F)c(C(C)(C)C)[nH]2)c1O
InChIKey: IZHZHPKZBOCYTK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.89, ALogP 3.49, HBA 6, HBD 3, PSA 112.15, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(=O)c(F)c(C3CCC3)[nH]2)c1O
InChIKey: VRFXVZKSMWMFRP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.87, ALogP 3.46, HBA 6, HBD 3, PSA 112.15, QED 0.64
Compound (SMILES): Cc1c(C(C)(C)C)[nH]c(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)nc1=O
InChIKey: KRVZWCBWJCTLQK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.93, ALogP 3.66, HBA 6, HBD 3, PSA 112.15, QED 0.66
Compound (SMILES): Cc1c(C2CCCC2)[nH]c(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)nc1=O
InChIKey: YFUOPFXBHQEZMI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.94, ALogP 4.02, HBA 6, HBD 3, PSA 112.15, QED 0.62
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2O)Oc2ccccc21
InChIKey: NKPBLIINRAAIGM-JYRVWZFOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 15 mins by fluorescence assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1ccc(C)cc1
InChIKey: LFFKQUZAJHNNAQ-NTCAYCPXSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1cccc(C)c1
InChIKey: BDORWRKNGCXKSQ-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1ccc(C#N)cc1
InChIKey: RTRHVUWCZXKGAF-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 283.37, ALogP 4.41, HBA 3, HBD 0, PSA 50.09, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CHRRGKIQQYVSAU-NTUHNPAUSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.36, ALogP 6.57, HBA 2, HBD 0, PSA 26.3, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(C)cc1
InChIKey: CYGGBSVPWVXMKS-FOWTUZBSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 286.42, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(Cl)cc1
InChIKey: KVXLYQARERQHCG-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 306.83, ALogP 5.12, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)OC/C=C(\C)CCC=C(C)C)cc1
InChIKey: CRQXDVJVYHHKFY-FOWTUZBSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 302.41, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)CCc1ccccc1
InChIKey: RNXGADQWNZYSFZ-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 286.42, ALogP 4.86, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Cc1ccc(Cl)cc1
InChIKey: URHABLZDIZBRNF-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.85, ALogP 4.69, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)CCc1ccccc1
InChIKey: ZCEWIRZWVZJHNW-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 285.43, ALogP 4.43, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Nc1cccc(Cl)c1
InChIKey: LNQRODZZUIGSIQ-GXDHUFHOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 306.84, ALogP 5.15, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)NC1CCCCC1
InChIKey: BLANVSRTMZZAIG-NTCAYCPXSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 278.44, ALogP 4.31, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: TYRMKVOQKALZJB-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 329.48, ALogP 5.77, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: JBOLWOSSLHXMCO-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.5, ALogP 5.8, HBA 1, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)c1ccc(C)cc1
InChIKey: LFFKQUZAJHNNAQ-QINSGFPZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)c1cccc(C)c1
InChIKey: BDORWRKNGCXKSQ-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)c1ccc(C#N)cc1
InChIKey: RTRHVUWCZXKGAF-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 283.37, ALogP 4.41, HBA 3, HBD 0, PSA 50.09, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1ccc(C)cc1
InChIKey: CYGGBSVPWVXMKS-VBKFSLOCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 286.42, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1ccc(Cl)cc1
InChIKey: KVXLYQARERQHCG-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.83, ALogP 5.12, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)OC/C=C(/C)CCC=C(C)C)cc1
InChIKey: CRQXDVJVYHHKFY-VBKFSLOCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 302.41, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1cccc(I)c1
InChIKey: IPSOPXQFIDUPPY-GDNBJRDFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.28, ALogP 5.07, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1ccc2ccccc2c1
InChIKey: OBAINAGKLSFSNU-AQTBWJFISA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 322.45, ALogP 5.62, HBA 2, HBD 0, PSA 26.3, QED 0.49
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)CCc1ccccc1
InChIKey: RNXGADQWNZYSFZ-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 286.42, ALogP 4.86, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)Cc1ccc(Cl)cc1
InChIKey: URHABLZDIZBRNF-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.85, ALogP 4.69, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)CCc1ccccc1
InChIKey: ZCEWIRZWVZJHNW-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 285.43, ALogP 4.43, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)Nc1cccc(Cl)c1
InChIKey: LNQRODZZUIGSIQ-UVTDQMKNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 306.84, ALogP 5.15, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)NC1CCCCC1
InChIKey: BLANVSRTMZZAIG-QINSGFPZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 278.44, ALogP 4.31, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: TYRMKVOQKALZJB-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 329.48, ALogP 5.77, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: UHCLTGIUJYTOSV-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 329.48, ALogP 6.23, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)c1ccc(C)cc1
InChIKey: ZGMWPWWANQGENL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 274.4, ALogP 4.92, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)Cc1ccc(C)cc1
InChIKey: ATRHMYBTXURSMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 288.43, ALogP 4.85, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)Cc1ccc(Cl)cc1
InChIKey: QJHKRRTUGOUVQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 308.85, ALogP 5.2, HBA 2, HBD 0, PSA 26.3, QED 0.49
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)CCc1ccccc1
InChIKey: HBISZDDJJBUBOY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 288.43, ALogP 4.94, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)C1CC1
InChIKey: UKNMSFRSBQONET-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 assessed as increase in Ca2+ influx by cell based assay
Measurement: EC50 = 83600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 221.34, ALogP 3.21, HBA 1, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccnc(-c3ccccc3)n2)n[nH]1
InChIKey: RVFQYDDEYIHFDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 251.29, ALogP 2.92, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Cc1cc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1
InChIKey: JBGAIEHNULKNEX-SAABIXHNSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.48, ALogP 3.56, HBA 6, HBD 4, PSA 98.75, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(S(=O)(=O)c3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1
InChIKey: VAONLSDXUQSFAU-SHTZXODSSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 428.52, ALogP 2.8, HBA 8, HBD 4, PSA 132.89, QED 0.44
Compound (SMILES): CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1[C@@H](O)C2=O
InChIKey: XFOWBLYDBYQWES-LWYYNNOASA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of CuZn-SOD in human erythrocytes
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 332.44, ALogP 3.13, HBA 4, HBD 3, PSA 77.76, QED 0.78
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(O)cc3CC[C@@H]12
InChIKey: JGSZZGMHEXRYBC-KBAYOESNSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of CuZn-SOD in human erythrocytes
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 288.39, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): COc1cccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
InChIKey: UHSWIZQHUWNIQL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 416.54, ALogP 5.93, HBA 3, HBD 1, PSA 26.19, QED 0.32
Compound (SMILES): COc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIKey: HWHDWKPTRKLTOB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 416.54, ALogP 5.93, HBA 3, HBD 1, PSA 26.19, QED 0.32
Compound (SMILES): COc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIKey: CEDSGBYFMAOKAT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 446.57, ALogP 5.94, HBA 4, HBD 1, PSA 35.42, QED 0.29
Compound (SMILES): COc1cccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
InChIKey: JGHIICRPNKBYFY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 430.57, ALogP 6.28, HBA 3, HBD 0, PSA 17.4, QED 0.28
Compound (SMILES): COc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIKey: PBAFHXIVASLSAH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.57, ALogP 6.28, HBA 3, HBD 0, PSA 17.4, QED 0.28
Compound (SMILES): COc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIKey: OWDQODZHDSVYJT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 460.59, ALogP 6.28, HBA 4, HBD 0, PSA 26.63, QED 0.25
Compound (SMILES): COc1cccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
InChIKey: GPHBPIQYQUMRNP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 402.51, ALogP 5.89, HBA 3, HBD 1, PSA 26.19, QED 0.35
Compound (SMILES): COc1ccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIKey: IJLLPMWYMDZZLL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.51, ALogP 5.89, HBA 3, HBD 1, PSA 26.19, QED 0.35
Compound (SMILES): COc1ccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIKey: UPILDFPXIKTHTG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 432.54, ALogP 5.9, HBA 4, HBD 1, PSA 35.42, QED 0.32
Compound (SMILES): CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(OC)c1
InChIKey: SVKBPFJGAMFCQH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 430.57, ALogP 6.62, HBA 3, HBD 0, PSA 17.4, QED 0.26
Compound (SMILES): CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccc(OC)cc1
InChIKey: LRDDCXLWTMGDOF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 430.57, ALogP 6.62, HBA 3, HBD 0, PSA 17.4, QED 0.26
Compound (SMILES): CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccc(OC)c(OC)c1
InChIKey: QRKWVWPQUBNIGQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 460.59, ALogP 6.63, HBA 4, HBD 0, PSA 26.63, QED 0.24
Compound (SMILES): COc1ccc2c(c1OC)CCC2NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
InChIKey: XXHIDGAREGGPBO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 458.58, ALogP 6.39, HBA 4, HBD 1, PSA 35.42, QED 0.3
Compound (SMILES): COc1ccc2c(c1OC)CC[C@H]2NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
InChIKey: XXHIDGAREGGPBO-AREMUKBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 458.58, ALogP 6.39, HBA 4, HBD 1, PSA 35.42, QED 0.3
Compound (SMILES): COc1ccc2c(c1OC)CC[C@@H]2NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
InChIKey: XXHIDGAREGGPBO-SANMLTNESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 458.58, ALogP 6.39, HBA 4, HBD 1, PSA 35.42, QED 0.3
Compound (SMILES): CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)C1CCc2c1ccc(OC)c2OC
InChIKey: NNWZEUSQZCLVDN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 486.63, ALogP 7.12, HBA 4, HBD 0, PSA 26.63, QED 0.22
Compound (SMILES): CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)[C@@H]1CCc2c1ccc(OC)c2OC
InChIKey: NNWZEUSQZCLVDN-MUUNZHRXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 486.63, ALogP 7.12, HBA 4, HBD 0, PSA 26.63, QED 0.22
Compound (SMILES): CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)[C@H]1CCc2c1ccc(OC)c2OC
InChIKey: NNWZEUSQZCLVDN-NDEPHWFRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 486.63, ALogP 7.12, HBA 4, HBD 0, PSA 26.63, QED 0.22
Compound (SMILES): Cc1ccccc1N(C(=N)N)c1ccccc1C
InChIKey: SERREGHQSNHRJY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 239.32, ALogP 3.34, HBA 1, HBD 2, PSA 53.11, QED 0.62
Compound (SMILES): COc1ccccc1/C=C/[C@H]1OC[C@H](C/C=C/c2c(OC)cccc2OC)[C@@H](c2ccc(OC)c(OC)c2)O1
InChIKey: VNZIUIULBCXGGL-BLWXPVKYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 532.63, ALogP 6.58, HBA 7, HBD 0, PSA 64.61, QED 0.28
Compound (SMILES): COc1ccccc1/C=C/[C@H]1OC[C@H](C/C=C/c2c(OC)cccc2OC)[C@@H](c2ccccc2OC)O1
InChIKey: ZRTJUSXVFCKOED-RQDGVQGXSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 502.61, ALogP 6.57, HBA 6, HBD 0, PSA 55.38, QED 0.31
Compound (SMILES): COc1ccccc1/C=C/[C@H]1OC[C@H](C/C=C/c2c(OC)cccc2OC)[C@@H](c2c(OC)cccc2OC)O1
InChIKey: LSTQHYSVLGDHPP-JOGLSMEVSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 532.63, ALogP 6.58, HBA 7, HBD 0, PSA 64.61, QED 0.28
Compound (SMILES): COc1ccccc1/C=C/C[C@H]1CO[C@H](/C=C/c2ccccc2OC)O[C@@H]1c1ccccc1OC
InChIKey: WCEFOXUILOSDFG-FUMILJRZSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 472.58, ALogP 6.56, HBA 5, HBD 0, PSA 46.15, QED 0.35
Compound (SMILES): COc1ccccc1/C=C/[C@@H]1OC[C@@H](C/C=C/c2c(OC)cccc2OC)[C@H](c2ccc(OC)c(OC)c2)O1
InChIKey: VNZIUIULBCXGGL-FHKOKEKOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 532.63, ALogP 6.58, HBA 7, HBD 0, PSA 64.61, QED 0.28
Compound (SMILES): COc1ccccc1/C=C/[C@@H]1OC[C@@H](C/C=C/c2c(OC)cccc2OC)[C@H](c2ccccc2OC)O1
InChIKey: ZRTJUSXVFCKOED-KMUPFZTJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 502.61, ALogP 6.57, HBA 6, HBD 0, PSA 55.38, QED 0.31
Compound (SMILES): COc1ccccc1/C=C/[C@@H]1OC[C@@H](C/C=C/c2c(OC)cccc2OC)[C@H](c2c(OC)cccc2OC)O1
InChIKey: LSTQHYSVLGDHPP-VBARPAKUSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 532.63, ALogP 6.58, HBA 7, HBD 0, PSA 64.61, QED 0.28
Compound (SMILES): COc1ccccc1/C=C/C[C@@H]1CO[C@@H](/C=C/c2ccccc2OC)O[C@H]1c1ccccc1OC
InChIKey: WCEFOXUILOSDFG-PWIAVIINSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 using [3H]cGMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 472.58, ALogP 6.56, HBA 5, HBD 0, PSA 46.15, QED 0.35
Compound (SMILES): CC(C)=CCC[C@@H](C)[C@H]1C2=C(C(=O)OC2)[C@H]2C[C@H]2[C@H](C)C[C@H]1O
InChIKey: GPYUIWHQODGMSY-ZTNNJZCJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate relative to control
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 318.46, ALogP 3.88, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CC1(C)N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: OWIHIJVRYXBFOS-MZFOSPSFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 520.43, ALogP 4.28, HBA 4, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): CCC1(CC)N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: IRTYMVBGDAJRNN-XLKFOPSHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 548.49, ALogP 5.06, HBA 4, HBD 4, PSA 90.46, QED 0.42
Compound (SMILES): CCCC1(CCC)N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NMVGXFVBCZFKAM-WPUIHRAISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 576.54, ALogP 5.84, HBA 4, HBD 4, PSA 90.46, QED 0.33
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: LLFXNWVWHLQBCF-KXQGRALWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 1719 nM (pChEMBL 5.760000228881836)
Descriptors: MW 532.44, ALogP 4.42, HBA 4, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: LLFXNWVWHLQBCF-FUSBHDIZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 532.44, ALogP 4.42, HBA 4, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: HQXQIUHXDOQUSV-XLKFOPSHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 546.47, ALogP 4.81, HBA 4, HBD 4, PSA 90.46, QED 0.45