lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)CC4)cn3)ncc12
InChIKey: NTYIYSAWDMYZJJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.41, ALogP 4.08, HBA 8, HBD 2, PSA 96.17, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccc(C)cc4)[nH]c3c2=O)CC1
InChIKey: AGKWUSSOLCJWPA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 2.82, HBA 6, HBD 2, PSA 86.36, QED 0.46
Compound (SMILES): CN(C(=O)Cc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: FLYRXCNXLCRKKO-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 431.56, ALogP 1.87, HBA 5, HBD 2, PSA 89.95, QED 0.67
Compound (SMILES): N#Cc1cccc([C@H]2CC[C@@H](N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1
InChIKey: WVKGDXFNLLPPQP-WTIAFYNJSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 518.56, ALogP 5.34, HBA 4, HBD 2, PSA 79.6, QED 0.51
Compound (SMILES): Cc1cn(Cc2ccc(CCCCCC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: JAEFDWNQYNAJNM-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 330.38, ALogP 2.08, HBA 4, HBD 2, PSA 92.16, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3[nH]c(=O)n(CCCN4CCN(c5ccccc5OC)CC4)c(=O)c3[nH]2)cc1
InChIKey: NSXWXRWMWCJXJX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.58, ALogP 2.91, HBA 7, HBD 2, PSA 95.59, QED 0.4
Compound (SMILES): CCc1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: KPLNDKPZUNFKAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 432.57, ALogP 3.93, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): CN(C(=O)Cc1ccccc1CNS(C)(=O)=O)[C@H](CN1CCCC1)c1ccccc1
InChIKey: PFHDARYVMUYSDL-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.59, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CN(C(=O)Cc1ccc(CCCNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: RBRBCXNJRWVVGC-BJKOFHAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 473.64, ALogP 1.98, HBA 5, HBD 2, PSA 89.95, QED 0.49
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIKey: MXRZMCQXMYYJTF-LZYBPNLTSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition constant for protein kinase B alpha (Akt1) in fluorescent enzymatic assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.86, ALogP 5.31, HBA 6, HBD 2, PSA 136.93, QED 0.56
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cnccc21
InChIKey: YOVRRAIKWUSKHH-ZZHFZYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 476.96, ALogP 2.72, HBA 5, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: MWDCIUYVUQDVQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 433.36
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)(CC)C(=O)O
InChIKey: JJPUBDOPZUUOMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human Peroxisome proliferator activated receptor gamma binding
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 387.4, ALogP 5.38, HBA 4, HBD 1, PSA 72.56, QED 0.66
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1OC(C)(C)C(=O)O
InChIKey: AMJNHPNJKQXGKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human Peroxisome proliferator activated receptor gamma binding
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 320.43, ALogP 4.43, HBA 3, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)cc3)ncc12
InChIKey: BCKQYJBXCPJBCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.5, HBA 7, HBD 2, PSA 89.07, QED 0.69
Compound (SMILES): O=c1ccc2cnc(Nc3ccccn3)nc2n1C1CCCC1
InChIKey: DRPKQYAJUXMOND-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.36, ALogP 3.05, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1cn(Cc2ccc(CCC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: TYIOMEAAOWXKBF-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 288.3, ALogP 0.91, HBA 4, HBD 2, PSA 92.16, QED 0.86
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3Cl)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: FMDAKEXJKXHJKI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: QJWIKMKAGFNAJH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAP kinase-activated protein kinase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 3.57, HBA 8, HBD 2, PSA 92.15, QED 0.58
Compound (SMILES): COCCN(CCOC)c1ccc(Nc2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)nc1
InChIKey: RNDSKWSXUGROBX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.6, ALogP 3.66, HBA 10, HBD 1, PSA 111.47, QED 0.4
Compound (SMILES): O=c1cc(C(F)(F)F)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: IZCQBCIFVPXHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.49, ALogP 4.08, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: BFGGBMLQRBHNKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 416.31
Compound (SMILES): O=C(O)CC[C@H](CP(=O)(O)O)C(=O)O
InChIKey: ISEYJGQFXSTPMQ-SCSAIBSYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 226.12, ALogP -0.27, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): CC(C)S(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: QHKVIUNOCQLNNO-BJKOFHAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 473.64, ALogP 2.32, HBA 5, HBD 2, PSA 89.95, QED 0.55
Compound (SMILES): CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1.CS(=O)(=O)O
InChIKey: VXCUSFSWRIJJDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibitory concentration against Cytochrome P450 3A4
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.53, ALogP 4.52, HBA 6, HBD 2, PSA 106.66, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: NWFSVKZROQXYRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.56, ALogP 3.63, HBA 7, HBD 1, PSA 83.36, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: QTLFLVQRLMPSOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.53, ALogP 3.07, HBA 8, HBD 3, PSA 112.38, QED 0.55
Compound (SMILES): CCOCCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: IXNAAXCEGIMPJY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.59, ALogP 3.03, HBA 9, HBD 2, PSA 97.2, QED 0.49
Compound (SMILES): Cc1c(Cl)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MSXZBEHSDIOJQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.96, ALogP 4.02, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): CN1CCN(CCCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)C[C@H]23)CC1
InChIKey: CANLJIAXOLJPQR-ONDZYYNLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition constant for mouse Melanin concentrating hormone receptor 1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 557.64, ALogP 5.7, HBA 4, HBD 1, PSA 62.61, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21
InChIKey: NQPPPAJKEZYMMP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibitory concentration against Cytochrome P450 3A4
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 493.54, ALogP 5.21, HBA 6, HBD 2, PSA 106.66, QED 0.35
Compound (SMILES): N#Cc1cccc([C@@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: KJGRXEJUJKUECU-QZRJEYKWSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AHJRHEGDXFFMBM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 2.97, HBA 9, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COCCN(CCOC)c1ccc(Nc2ncc3c(C)c(Br)c(=O)n(C4CCCC4)c3n2)nc1
InChIKey: RNSUPAGDKUJPOH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 531.46, ALogP 4.22, HBA 9, HBD 1, PSA 94.4, QED 0.42
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: XVSUOCNNMBYUKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.49, ALogP 3.06, HBA 7, HBD 2, PSA 75.08, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: HOXDMBXWILKORE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.51, ALogP 2.76, HBA 8, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cccnc21
InChIKey: LYVNATMQLOTRIG-CHQVSRGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 476.96, ALogP 2.72, HBA 5, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)OC1(C)C
InChIKey: QCMRLXGPAVYMQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 410.29
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: NLJSDKXZHNIGBT-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 429.59, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): C[C@]1(c2cccc(C#N)c2)CC[C@@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: IYUIEIUSJIXZIL-NOTUOJBMSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 532.58, ALogP 5.52, HBA 4, HBD 2, PSA 79.6, QED 0.48
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC(N)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: SOBJZSYZGDDPBD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.54, ALogP 3.09, HBA 9, HBD 2, PSA 119.03, QED 0.57
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc12
InChIKey: ARWTTWBSMVHBPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.57, ALogP 3.07, HBA 8, HBD 2, PSA 86.52, QED 0.6
Compound (SMILES): CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIKey: YQXCVAGCMNFUMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase K103N mutant
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 451.38, ALogP 5.5, HBA 6, HBD 1, PSA 83.03, QED 0.51
Compound (SMILES): O=c1c(Br)cc2cnc(Nc3ccccn3)nc2n1C1CCCC1
InChIKey: JPJBKLUESOYNLD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.25, ALogP 3.81, HBA 6, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2c1ccc[n+]2[O-]
InChIKey: XOJCPVJGVGUPFK-CHQVSRGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 492.96, ALogP 1.96, HBA 5, HBD 3, PSA 122.6, QED 0.37
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: MVPVFNYLHBJBHV-XLIONFOSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccncc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: NAUAIDYHJRWZDQ-KDOFPFPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.95, ALogP 1.97, HBA 7, HBD 3, PSA 129.06, QED 0.44
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: CWBVJJZJNOSACP-BEFAXECRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 486.95, ALogP 2.71, HBA 6, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ncccc21
InChIKey: VUAPYCRJLHPJMB-CHQVSRGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 476.96, ALogP 2.72, HBA 5, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3Cl)cc2)OC1(C)C
InChIKey: HQQQTWBDMDUJEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.81
Compound (SMILES): Cc1cn(Cc2ccc(CCCC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: SOMMVIBQUBKMLP-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 302.33, ALogP 1.3, HBA 4, HBD 2, PSA 92.16, QED 0.84
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc12
InChIKey: SAFPZVKGPSYIMD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 498.43, ALogP 3.87, HBA 8, HBD 1, PSA 79.18, QED 0.59
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIKey: LRSMFTYPNCRAQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.8, HBA 7, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNC(C)(C)C4)cc3)ncc12
InChIKey: KQCSRBKMYHPKNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 4.15, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): Cc1cc(=O)n(CCC(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: ILTCQQALVHGRIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.53, ALogP 3.3, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: XUPHGISRHZLRHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 530.41, ALogP 3.97, HBA 7, HBD 2, PSA 75.08, QED 0.5
Compound (SMILES): CC(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1
InChIKey: NKSBRGGYTJJURD-HSZRJFAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 393.53, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CCCc1cc2c(OC)noc2c(CCC)c1OC(C)(C)C(=O)O
InChIKey: OOLAPGQQNIFHGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human Peroxisome proliferator activated receptor gamma binding
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 335.4, ALogP 3.98, HBA 5, HBD 1, PSA 81.79, QED 0.79
Compound (SMILES): O=C(O)CCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: ZFEWLYYEONBBQQ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 367.2, ALogP 1.75, HBA 4, HBD 2, PSA 92.16, QED 0.81
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C1CCCC1
InChIKey: CRHANWDVZFVLRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 389.5, ALogP 4.64, HBA 6, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)C4)cc3)ncc12
InChIKey: FSADLTOIDQVCAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.53, HBA 7, HBD 2, PSA 83.28, QED 0.69
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CC1
InChIKey: TUHDWYREOHGIHM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.43, ALogP 1.67, HBA 8, HBD 2, PSA 87.97, QED 0.73
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCO)CC4)cc3)ncc12
InChIKey: GTRFRQNGOFKNHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.61, ALogP 4.95, HBA 7, HBD 2, PSA 83.28, QED 0.52
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: DMQPHRQAXQYLGW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: DZCHDINWDGTTBZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.4, ALogP 3.53, HBA 8, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)Cc2cccs2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: ICXBFICRTSSMNH-AZGAKELHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 527.71, ALogP 3.18, HBA 6, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2cc(Cl)ccc2-c2ncccc21
InChIKey: JOISFXBHQMBJET-CHQVSRGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 511.41, ALogP 3.37, HBA 5, HBD 3, PSA 108.55, QED 0.49
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccncc21
InChIKey: ANOXSUPUBDVQLH-ZZHFZYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 476.96, ALogP 2.72, HBA 5, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)C(=O)O
InChIKey: FQVCFJZTNNIPMH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human Peroxisome proliferator activated receptor gamma binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.34, ALogP 4.6, HBA 4, HBD 1, PSA 72.56, QED 0.78
Compound (SMILES): CCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1.CS(=O)(=O)O
InChIKey: TXAXHAIICLKOKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibitory concentration against Cytochrome P450 3A4
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 427.51, ALogP 3.96, HBA 6, HBD 2, PSA 106.66, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: HWESTUDJJGQKRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 101.38, QED 0.52
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCCC1
InChIKey: VNTYBILELZJQSX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 405.51, ALogP 2.84, HBA 8, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC(C)NC(C)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: PIIDNGITKPNUBR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.6, ALogP 3.74, HBA 9, HBD 2, PSA 105.04, QED 0.54
Compound (SMILES): CC1(C)OB(c2ccc(NS(N)(=O)=O)cc2)OC1(C)C
InChIKey: YQWUJQMJCQBCRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 298.17
Compound (SMILES): CC1(C)OB(c2ccc(OS(N)(=O)=O)cc2)OC1(C)C
InChIKey: XUWDBCWSBALVIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 299.16
Compound (SMILES): CCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: VLUBSONQHCTUPR-XZOQPEGZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 459.61, ALogP 1.93, HBA 5, HBD 2, PSA 89.95, QED 0.57
Compound (SMILES): N#Cc1cccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1
InChIKey: UTJCQPIKWKOHIS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 466.99, ALogP 5.92, HBA 3, HBD 1, PSA 59.37, QED 0.57
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C=O)CC4)cc3)ncc12
InChIKey: PWFVULRAVFRDIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.53, ALogP 3.24, HBA 7, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): COCCOCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: USXVSXDTKIDDDT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.59, ALogP 2.62, HBA 10, HBD 2, PSA 106.43, QED 0.45
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: NTQUCCVMCHSPRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 483.41, ALogP 4.13, HBA 7, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cn3)ncc12
InChIKey: CHQDKNRHNGRBFW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.39, ALogP 3.95, HBA 8, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): O=c1[nH]c2cc[nH]c2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: SZUAWSHWOGGCTK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 1.49, HBA 5, HBD 2, PSA 77.13, QED 0.73
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: WFQPSZZETFJVHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 402.28
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3nccc4ccccc34)cc2)[C@H]1C(=O)NO
InChIKey: XVBKVNVPXQZYQF-VGSWGCGISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 485.56, ALogP 2.47, HBA 7, HBD 3, PSA 129.06, QED 0.36
Compound (SMILES): CN(C(=O)Cc1ccc(CCNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: KTAVXLZYDREVGZ-XZOQPEGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.61, ALogP 1.59, HBA 5, HBD 2, PSA 89.95, QED 0.56
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccccn3)nc2n(C2CCCC2)c1=O
InChIKey: WNTYNFHZYYRFOF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.42, ALogP 3.56, HBA 7, HBD 1, PSA 89.77, QED 0.71
Compound (SMILES): Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: YNHQGNHVHHZPTA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.24, ALogP 0.89, HBA 3, HBD 1, PSA 54.86, QED 0.81
Compound (SMILES): CCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: FXFIUDXEHWHQFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.62, HBA 7, HBD 2, PSA 75.08, QED 0.66
Compound (SMILES): Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: JAZAOFQFCQAIQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.51, ALogP 3.51, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc3[nH]c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1
InChIKey: DSHAQKQNBSNNEJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.97, ALogP 3.47, HBA 5, HBD 2, PSA 77.13, QED 0.47
Compound (SMILES): CN(C(=O)Cc1cccc(CNS(C)(=O)=O)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: XFSTYCGZQPEHNM-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.59, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CN(C(=O)Cc1ccc2c(c1)CN(S(C)(=O)=O)C2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: IOMBTJHDNAUCSO-HSZRJFAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.6, ALogP 2.8, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): N#Cc1cccc([C@H]2CC[C@H](N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1
InChIKey: WVKGDXFNLLPPQP-UEVCKROQSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 518.56, ALogP 5.34, HBA 4, HBD 2, PSA 79.6, QED 0.51
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: PBSZUBKCQUPZFE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.57, ALogP 3.31, HBA 9, HBD 1, PSA 96.25, QED 0.58
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1
InChIKey: HZOZAACTWWLDQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 391.48, ALogP 3.49, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: SBOKKVUBLNZTCT-OUKQBFOZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.88, ALogP 6.03, HBA 4, HBD 2, PSA 78.87, QED 0.27
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3Br)cc2)OC1(C)C
InChIKey: XAEALTQLRVNHKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 512.26
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12
InChIKey: SVFQDNKISYLUSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.64, ALogP 5.02, HBA 8, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCNCC4)cc3)ncc12
InChIKey: VZYHIKNKRDXRLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.76, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: XKOXAHQCOHATFB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.6, ALogP 3.74, HBA 9, HBD 2, PSA 105.04, QED 0.54
Compound (SMILES): Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MCTQZILVMGKIKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.48, ALogP 2.83, HBA 7, HBD 2, PSA 75.08, QED 0.73
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: DGPSUGQAZOKOET-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 430.34
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1OC(CF)C(O)C(O)C1O
InChIKey: LWRCFNOETMMAJZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 525.44, ALogP 2.54, HBA 7, HBD 5, PSA 136.81, QED 0.22
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)(C)C(=O)O
InChIKey: RUIWUDJYVYEUJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human Peroxisome proliferator activated receptor gamma binding
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.37, ALogP 4.99, HBA 4, HBD 1, PSA 72.56, QED 0.74
Compound (SMILES): CCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: NUBPKIDPDKOTSM-BJKOFHAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 473.64, ALogP 2.32, HBA 5, HBD 2, PSA 89.95, QED 0.52
Compound (SMILES): COC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: UGPPBMDIMQEVBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.55, ALogP 3.15, HBA 9, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): CCOCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: NYJGMCHMTZCYSK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.56, ALogP 2.99, HBA 9, HBD 2, PSA 97.2, QED 0.57
Compound (SMILES): O=c1c(Br)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: PEOPNFFYHMAVJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using GST-fused pRb (792 to 928) as substrate preincubated for 2 mins followed by [gamma-32P]-ATP addition measured after 15 mins by beta plate counting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 469.39, ALogP 3.82, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): CCOCCOc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AQJAMZITIBBKLB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.59, ALogP 2.87, HBA 10, HBD 2, PSA 106.43, QED 0.45
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIKey: KROKICGNSBBBTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.71, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)ncc12
InChIKey: NBQXGCYGWSWENM-HDICACEKSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 4.15, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): O=C(O)c1cc(Cl)ccc1O
InChIKey: NKBASRXWGAGQDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 172.57, ALogP 1.74, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccc(Cl)cc4)[nH]c3c2=O)CC1
InChIKey: MOIUZUKSUMOMKZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to Dopamine receptor D1 from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccccc2)[C@H]1C(=O)O
InChIKey: KUBGBPOSXKHQAN-VFZNBBLXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 304.3, ALogP 0.04, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: GOTATFFBYNVNIS-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 328.32, ALogP 0.79, HBA 4, HBD 3, PSA 106.94, QED 0.77