lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)NNC(=O)c2ccccc2O)nnc1-c1ccccc1O
InChIKey: MHPMUQSTKVWFPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 491.53, ALogP 2.91, HBA 9, HBD 4, PSA 138.6, QED 0.23
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)NNC(=O)c1ccccc1O
InChIKey: NTZJQOPOZSYXJB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.53, ALogP 2.96, HBA 8, HBD 4, PSA 129.37, QED 0.24
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NNC(=O)c1ccccc1O
InChIKey: SWWKGTCUEFXKBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.53, ALogP 3.25, HBA 7, HBD 3, PSA 109.14, QED 0.29
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)NNC(=O)c1ccccc1O
InChIKey: ZBBDOANJFYXCEI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.98, ALogP 3.77, HBA 7, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NNC(=O)c2ccccc2O)cc1
InChIKey: LZWRPQAFYVWWGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 489.56, ALogP 3.13, HBA 8, HBD 3, PSA 118.37, QED 0.26
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)NNC(=O)c1ccccc1O
InChIKey: AOYKSEHJKBKOKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 465.58, ALogP 3.63, HBA 7, HBD 3, PSA 109.14, QED 0.36
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NNC(=O)c1ccccc1O
InChIKey: BTEPMLSBJRRYDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.95, ALogP 3.85, HBA 7, HBD 3, PSA 109.14, QED 0.29
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NNC(=O)c3ccccc3O)n2-c2ccccc2)cc1OC
InChIKey: PQINRBCYBBKFGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 505.56, ALogP 3.21, HBA 9, HBD 3, PSA 127.6, QED 0.25
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3Cn3ccnc3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: NCVYFHYIDHHRRL-IZZNHLLZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 492.07, ALogP 4.36, HBA 5, HBD 0, PSA 44.61, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3O)nnc2-c2ccccc2)cc1
InChIKey: ADKLPEKDSPIHNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 459.53, ALogP 3.5, HBA 7, HBD 3, PSA 109.14, QED 0.3
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NNC(=O)c1ccccc1O
InChIKey: VSIRKXHRTNBKHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 464.48, ALogP 2.73, HBA 8, HBD 3, PSA 122.03, QED 0.3
Compound (SMILES): Cn1c(SCC(=O)NNC(=O)c2ccccc2O)nnc1-c1ccccc1
InChIKey: KJNLGZZADDACOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 383.43, ALogP 1.74, HBA 7, HBD 3, PSA 109.14, QED 0.46
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)NNC(=O)c3ccccc3O)n2-c2ccccc2)n1
InChIKey: APDVOKKLKIEAAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 521.63, ALogP 3.23, HBA 10, HBD 3, PSA 134.92, QED 0.18
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)NNC(=O)c3ccccc3O)n2C)n1
InChIKey: DGFRNAPOAFIWKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.56, ALogP 1.77, HBA 10, HBD 3, PSA 134.92, QED 0.27
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)NNC(=O)c1ccc(O)cc1O
InChIKey: VNQYMRPJDKIQFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 386.39, ALogP 0.63, HBA 9, HBD 4, PSA 142.26, QED 0.37
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccccc1O
InChIKey: MTYPNDWMMIRFMJ-ZVHZXABRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.49, ALogP 3.28, HBA 8, HBD 2, PSA 105.29, QED 0.26
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccccc1C(=O)O
InChIKey: JSIJYXBVPSFTOQ-VULFUBBASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.96, ALogP 4.53, HBA 7, HBD 2, PSA 109.47, QED 0.21
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN3CCC(N)CC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: UPCSXJYYAWJGTD-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 524.15, ALogP 4.04, HBA 5, HBD 1, PSA 56.05, QED 0.62
Compound (SMILES): CN1CCC(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)C1
InChIKey: ATHMGOYFJBTTHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CDS1 using N-terminal biotin labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 336.4, ALogP 2.41, HBA 4, HBD 2, PSA 84.24, QED 0.77
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCN(Cc5ccccc5)C4)cc3)nc2c1
InChIKey: BOTRTLWNSISBAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CDS1 using N-terminal biotin labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.49, ALogP 3.98, HBA 4, HBD 2, PSA 84.24, QED 0.5
Compound (SMILES): CN(C)CCCOc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1
InChIKey: OQFBSGVYYODJLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CDS1 using N-terminal biotin labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 338.41, ALogP 2.66, HBA 4, HBD 2, PSA 84.24, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc([N+](=O)[O-])o1
InChIKey: BEEHSUPOPGWGQH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 315.33, ALogP 3.43, HBA 5, HBD 1, PSA 88.62, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])o1
InChIKey: BIQWNNXDPVEAPZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11933 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): CN(C)CC1CC1c1n[nH]c2ccc(C#N)cc12
InChIKey: LJOGQAFQXBMQQW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 240.31, ALogP 2.1, HBA 3, HBD 1, PSA 55.71, QED 0.89
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(C)C)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CN(C)C)C(C)C)c1
InChIKey: BMMGOGXSWCPOBQ-LBRLCBGXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 582.23, ALogP 4.8, HBA 5, HBD 1, PSA 59.13, QED 0.46
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(C)C)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: ZNDISASWORBMME-VATRQPNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 596.26, ALogP 5.19, HBA 5, HBD 1, PSA 59.13, QED 0.41
Compound (SMILES): CN(C)CC1CC1c1csc2ccccc12
InChIKey: AQBBMDYZYWMBQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 231.36, ALogP 3.57, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: GTTORKQZYXUEKC-HFASVGIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 572.17, ALogP 4.28, HBA 5, HBD 2, PSA 67.92, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C)N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: QNTAFNXCHAAUJZ-DQFIBICCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 572.17, ALogP 4.41, HBA 5, HBD 2, PSA 81.91, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)CCN)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: SXZKHCLLCRXMHC-HFASVGIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 572.17, ALogP 4.41, HBA 5, HBD 2, PSA 81.91, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: FUIMTGKZSKSGAU-IARZGTGTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 622.18, ALogP 5.29, HBA 5, HBD 2, PSA 81.91, QED 0.4
Compound (SMILES): CNCC(=O)N[C@@H](CC(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: CQGIRLQWAZCVCA-NHKHRBQYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 636.2, ALogP 5.55, HBA 5, HBD 2, PSA 67.92, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)CN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: QCTVDNMXPAHHCW-JBOQNHBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 650.23, ALogP 5.9, HBA 5, HBD 1, PSA 59.13, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](C)N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: UDTYAJUDWQPEAI-URENDEMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 636.2, ALogP 5.68, HBA 5, HBD 2, PSA 81.91, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: UDTYAJUDWQPEAI-OUEGXDDWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 636.2, ALogP 5.68, HBA 5, HBD 2, PSA 81.91, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: MNHIMAXVJTXTPI-NHKHRBQYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 636.2, ALogP 5.68, HBA 5, HBD 2, PSA 81.91, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: OWQSNMHDTXCBSD-YPKYBTACSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 664.26, ALogP 6.29, HBA 5, HBD 1, PSA 59.13, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CNC1)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: JBMFMWRIVIDCKM-JBOQNHBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 648.21, ALogP 5.55, HBA 5, HBD 2, PSA 67.92, QED 0.37
Compound (SMILES): CC(C)C[C@H](NS(C)(=O)=O)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: UMBFVDQXXOOUPO-IARZGTGTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 643.22, ALogP 5.77, HBA 5, HBD 1, PSA 72.96, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])o1
InChIKey: OORUPZVGNHKYDK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.3, ALogP 3.04, HBA 5, HBD 1, PSA 88.62, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1N1C=CC=CC=C1)c1ccc([N+](=O)[O-])o1
InChIKey: PJKUAPADAKZPKK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.31, ALogP 3.84, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): CC1CCCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)C1
InChIKey: GAKBUDJFUFUSED-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 329.36, ALogP 3.68, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): CN(C)CC1CC1c1cccc2ccccc12
InChIKey: AEWPIBYOYSOWAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 225.34, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: ZBWQNLDDTPCSDQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.36, ALogP 3.68, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: ICWQOMBLDBHQHC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.34, ALogP 2.19, HBA 6, HBD 1, PSA 91.86, QED 0.68
Compound (SMILES): CN(C)CC1CC1c1cccc2cc(C#N)ccc12
InChIKey: UOTMBQUAJZORIE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1N1CCC(O)CC1)c1ccc([N+](=O)[O-])o1
InChIKey: DZBLHPFYHMMAOC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 331.33, ALogP 2.4, HBA 6, HBD 2, PSA 108.85, QED 0.66
Compound (SMILES): O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(F)cc3)nc2)C(=O)N1
InChIKey: AOSUTMRBALZLRS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 370.34, ALogP 1.72, HBA 6, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): CN(C)CC1CC1c1cccc2c(C#N)cccc12
InChIKey: QDLBXJOPGVUQLI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1N1CCC(CO)CC1)c1ccc([N+](=O)[O-])o1
InChIKey: GXDBMNMCRHJVBM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.36, ALogP 2.65, HBA 6, HBD 2, PSA 108.85, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1N1CCC(CCO)CC1)c1ccc([N+](=O)[O-])o1
InChIKey: STKYHMXEZBWKKZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 359.38, ALogP 3.04, HBA 6, HBD 2, PSA 108.85, QED 0.61
Compound (SMILES): CN(C)CC1CC1c1ccc2ccccc2c1
InChIKey: HCOYSMZXQIWWOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 225.34, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)CC1CC1c1ccc2ccc(C#N)cc2c1
InChIKey: OUMLAORSIFDYJV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CN(C)CC1CC1c1ccc2cc(C#N)ccc2c1
InChIKey: CUZLSPYEHKUVQH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCCN(Cc5ccc(Cl)cc5)C4)cc3)nc2c1
InChIKey: KTELPIYYKPZNJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CDS1 using N-terminal biotin labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.99, ALogP 5.27, HBA 4, HBD 2, PSA 84.24, QED 0.38
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCCN(Cc5ccc(Cl)c(Cl)c5)C4)cc3)nc2c1
InChIKey: CVVJPNFPNIHLQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CDS1 using N-terminal biotin labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 509.44, ALogP 5.93, HBA 4, HBD 2, PSA 84.24, QED 0.32
Compound (SMILES): Cc1ccc(CN2CCC(COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)CC2)cc1
InChIKey: RTMQHKNUQOBLFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CDS1 using N-terminal biotin labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 454.57, ALogP 4.93, HBA 4, HBD 2, PSA 84.24, QED 0.41
Compound (SMILES): O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C(=O)N1
InChIKey: CLNPMAFVUZNDSG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 513.49, ALogP 4.04, HBA 8, HBD 2, PSA 126.66, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIKey: GSRHFOYGPWJXII-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.49, ALogP 4.15, HBA 5, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): CCOc1ccc(CC(=O)N2CCc3cc(OC)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc32)cc1Cl
InChIKey: NXFLOCZVSFOJDQ-HDICACEKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at 5HT1B receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 472.03, ALogP 4.41, HBA 5, HBD 0, PSA 45.25, QED 0.62
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(S(=O)(=O)c1cccc(Br)c1)CC2
InChIKey: HOOIVYZOIXKEGT-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at 5HT1B receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.46, ALogP 3.74, HBA 5, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)cc3)nc2c1
InChIKey: GMTBUYOZWSZVAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CDS1 using N-terminal biotin labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.44, ALogP 5.93, HBA 4, HBD 2, PSA 84.24, QED 0.32
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCCCN4Cc4ccc(Cl)c(Cl)c4)cc3)nc2c1
InChIKey: XOWKMVCDZXOXHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 523.46, ALogP 6.46, HBA 4, HBD 2, PSA 84.24, QED 0.28
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)o1
InChIKey: NLEVWDAJRHRSKC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 295.34, ALogP 3.39, HBA 4, HBD 1, PSA 69.27, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1cc([N+](=O)[O-])c[nH]1
InChIKey: MOTVDMMBPOYATB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 314.35, ALogP 3.17, HBA 4, HBD 2, PSA 91.27, QED 0.67
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccccc2N2CCCCC2)c1
InChIKey: HTUUAZYBRLAVBE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 294.36, ALogP 3.13, HBA 3, HBD 2, PSA 71.92, QED 0.91
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(O)ccc2N2CCCCC2)o1
InChIKey: GHVPCKNUMUESLV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 311.34, ALogP 3.1, HBA 5, HBD 2, PSA 89.5, QED 0.91
Compound (SMILES): COc1ccc(N2CCCCC2)c(NC(=O)c2ccc(C#N)o2)c1
InChIKey: FWFLUBJUGGENKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 325.37, ALogP 3.4, HBA 5, HBD 1, PSA 78.5, QED 0.93
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(CO)ccc2N2CCCCC2)o1
InChIKey: PGPQSLHHTKQTOY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 325.37, ALogP 2.89, HBA 5, HBD 2, PSA 89.5, QED 0.9
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(CN)ccc2N2CCCCC2)o1
InChIKey: GGHFAZMFVKUZNN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.38, ALogP 2.85, HBA 5, HBD 2, PSA 95.29, QED 0.9
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(C=O)ccc2N2CCCCC2)o1
InChIKey: SJLHCHOQIWJBOF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 323.35, ALogP 3.21, HBA 5, HBD 1, PSA 86.34, QED 0.87
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCCCC2)o1
InChIKey: WMOKHNFMRKSIOH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 339.35, ALogP 3.09, HBA 5, HBD 2, PSA 106.57, QED 0.89
Compound (SMILES): N#Cc1ccc(N2CCCCC2)c(NC(=O)c2ccc(C#N)o2)c1
InChIKey: LONZWZXDMYLWOG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 320.35, ALogP 3.27, HBA 5, HBD 1, PSA 93.06, QED 0.94
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(N3CCCCC3)ccc2N2CCCCC2)o1
InChIKey: FQGXFVDABCBEFW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 378.48, ALogP 4.38, HBA 5, HBD 1, PSA 72.51, QED 0.85
Compound (SMILES): CN1CCN(Cc2ccc(N3CCCCC3)c(NC(=O)c3ccc(C#N)o3)c2)CC1
InChIKey: CBUPZNJHZPSIBR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 407.52, ALogP 3.14, HBA 6, HBD 1, PSA 75.75, QED 0.82
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(COCC(O)CO)ccc2N2CCCCC2)o1
InChIKey: DAGZJURMWNMYCV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.45, ALogP 2.26, HBA 7, HBD 3, PSA 118.96, QED 0.62
Compound (SMILES): CS(=O)(=O)NCc1ccc(N2CCCCC2)c(NC(=O)c2ccc(C#N)o2)c1
InChIKey: UNJWUJSFLSUHRH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.48, ALogP 2.44, HBA 6, HBD 2, PSA 115.44, QED 0.77
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(C(=O)c5ccccc5)CC4)cc3)nc2c1
InChIKey: BNKLZSDGQDGRAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CDS1 using N-terminal biotin labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 454.53, ALogP 4.26, HBA 4, HBD 2, PSA 101.31, QED 0.45
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(CNC(=N)N)ccc2N2CCCCC2)o1
InChIKey: QCYCZUIFRXZOAE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 366.43, ALogP 2.38, HBA 5, HBD 4, PSA 131.17, QED 0.47
Compound (SMILES): CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: NNPCFFIJVKYGHR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase in HEK 293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.4, ALogP 3.13, HBA 5, HBD 2, PSA 89.5, QED 0.89
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4cccc(-c5ccccc5)c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FXAPPSUTMKSLEJ-CHCCDMOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccccc4-c4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VHBQYOYZNDRQMW-CHCCDMOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(Br)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GJUSUJLGEJSZEC-CGOBKJRRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.48, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4cccc(Br)c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CFCYDKRYHOSVHZ-CGOBKJRRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 481.48, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3C)cccc2s1
InChIKey: NWKAFBUYNNJYEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.44, ALogP 5.83, HBA 6, HBD 1, PSA 77, QED 0.43
Compound (SMILES): CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3N)cccc2s1
InChIKey: DOXXUQVVKOKEOG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.43, ALogP 5.11, HBA 7, HBD 2, PSA 103.02, QED 0.45
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccccc4Br)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: XSTQHACRRZJYBD-CGOBKJRRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.48, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3N(C)C)cccc2s1
InChIKey: RFMVVZUGLVHMPC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 473.48, ALogP 5.59, HBA 7, HBD 1, PSA 80.24, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C)n3)cccc2s1
InChIKey: CSMSNNAMNQYBGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.44, ALogP 5.83, HBA 6, HBD 1, PSA 77, QED 0.43
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N)n3)cccc2s1
InChIKey: OLXDORQSSIANTI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 445.43, ALogP 5.11, HBA 7, HBD 2, PSA 103.02, QED 0.45
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N(C)C)n3)cccc2s1
InChIKey: PXHNGRMBNWDZDT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 473.48, ALogP 5.59, HBA 7, HBD 1, PSA 80.24, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCOCC4)n3)cccc2s1
InChIKey: VAWUOLRAMVUCQU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 515.52, ALogP 5.36, HBA 8, HBD 1, PSA 89.47, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)[C@@]3(C)CCN(CC5CC5)C(C4)[C@@H]3C)cc2)cc1
InChIKey: XREFQBQBSMEQOG-HUSBTFBPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCCCC4)n3)cccc2s1
InChIKey: SRHMEQPBUCAEBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 513.55, ALogP 6.51, HBA 7, HBD 1, PSA 80.24, QED 0.33
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(Cl)cc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HBFGVZXGRNVTQZ-BOIKFFOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 513.13, ALogP 6.91, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(Cl)c(Cl)c5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: IBMWKYXWULEOQI-UXBCTAMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 547.57, ALogP 7.57, HBA 2, HBD 1, PSA 32.34, QED 0.33
Compound (SMILES): Cc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)[C@@]3(C)CCN(CC5CC5)C(C4)[C@@H]3C)cc2)cc1
InChIKey: SQBQARPYOQIIJA-QEMPRMEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 492.71, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCc4ccc5ccccc5c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: JXNUYYHWZXWHKB-YAUSZHDPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 438.62, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCCC(O)C4)n3)cccc2s1
InChIKey: ZQZFVCSTZZQWEP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 529.54, ALogP 5.48, HBA 8, HBD 2, PSA 100.47, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCC(O)CC4)n3)cccc2s1
InChIKey: PJXIVMRTNQMTED-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 529.54, ALogP 5.48, HBA 8, HBD 2, PSA 100.47, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCC(C(=O)O)CC4)n3)cccc2s1
InChIKey: MJYMGQJLWSXFQV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 557.55, ALogP 5.82, HBA 8, HBD 2, PSA 117.54, QED 0.3
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccncc4)n3)cccc2s1
InChIKey: FBEHEARSDMGXQX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 507.5, ALogP 6.58, HBA 7, HBD 1, PSA 89.89, QED 0.29
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C4=CCN(C(=O)OC(C)(C)C)CC4)n3)cccc2s1
InChIKey: CMZKNMDGKXXRFF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 611.65, ALogP 7.55, HBA 8, HBD 1, PSA 106.54, QED 0.25
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C4=CCNCC4)n3)cccc2s1
InChIKey: SSQBQOWLNNLZPE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 511.53, ALogP 5.9, HBA 7, HBD 2, PSA 89.03, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C4=CCN(CC(C)C)CC4)n3)cccc2s1
InChIKey: JHEUFKXLXSJPHC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 567.64, ALogP 7.27, HBA 7, HBD 1, PSA 80.24, QED 0.25
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C4CCN(CC(C)C)CC4)n3)cccc2s1
InChIKey: YDGNVGIUDZRDSY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 569.65, ALogP 7.36, HBA 7, HBD 1, PSA 80.24, QED 0.25
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)cccc2s1
InChIKey: UODJHRPPSQRSAT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 614.65, ALogP 6.58, HBA 9, HBD 1, PSA 109.78, QED 0.27
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc5ccccc5c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: AZNDFKDZAYQQPA-YAALIPEISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 452.64, ALogP 5.75, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN(CC(C)C)CC4)n3)cccc2s1
InChIKey: UQLRUFPUFOVIIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 570.64, ALogP 6.3, HBA 8, HBD 1, PSA 83.48, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CCCCN4CC(C)C)n3)cccc2s1
InChIKey: OYFNKNKHBNWRMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 598.69, ALogP 7.45, HBA 8, HBD 2, PSA 92.27, QED 0.21
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CCCN(CC(C)C)C4)n3)cccc2s1
InChIKey: CGFALRMOMFBRRO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 598.69, ALogP 7.3, HBA 8, HBD 2, PSA 92.27, QED 0.21
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CCN(CC(C)C)CC4)n3)cccc2s1
InChIKey: WWYOJWMTSUQDTO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 598.69, ALogP 7.3, HBA 8, HBD 2, PSA 92.27, QED 0.21
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCc4ccccn4)n3)cccc2s1
InChIKey: VBIIEQVIPARGDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of acid induced calcium influx
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 536.54, ALogP 6.53, HBA 8, HBD 2, PSA 101.92, QED 0.24