lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H](c1ccccc1Br)[C@@H]1CCCCN1.Cl
InChIKey: XONAEQUGFPRZFU-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 312.21, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@@H](c1ccc(O)cc1)[C@@H]1CCCCN1.Cl
InChIKey: ITNNNFRYNDPWSM-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 249.31, ALogP 1.79, HBA 4, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): COC(=O)[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1.Cl
InChIKey: OXIKRFHCCSPAAW-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@@H](c1ccc(C)cc1)[C@@H]1CCCCN1.Cl
InChIKey: RTUOEPCDJYLTKH-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 247.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COC(=O)[C@@H](c1ccc(C(C)(C)C)cc1)C1CCCCN1.Cl
InChIKey: XJTCHJFMGUZPDQ-UFUZRDLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@@H](c1cccc(OC)c1)[C@@H]1CCCCN1.Cl
InChIKey: BKXICRBGNYGTBR-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 263.34, ALogP 2.09, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COC(=O)[C@@H](c1ccc(N)cc1)[C@@H]1CCCCN1.Cl
InChIKey: XPWWFCUVNUYPMZ-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 248.33, ALogP 1.67, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): COC(=O)[C@@H](c1cccc(Cl)c1)[C@@H]1CCCCN1.Cl
InChIKey: FNWXELQBKRXOHZ-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@@H](c1ccc(OC)c(OC)c1)[C@@H]1CCCCN1.Cl
InChIKey: MFCAXAFYAVCFSO-NXCSSKFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 293.36, ALogP 2.1, HBA 5, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): COC(=O)[C@@H](c1ccccc1F)[C@@H]1CCCCN1.Cl
InChIKey: BRWGQXJTQBQNRB-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC(=O)[C@@H](c1ccc(F)cc1)[C@@H]1CCCCN1.Cl
InChIKey: NCCJEXAXCWALQG-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC(=O)[C@@H](c1cccc(Cl)c1)C1CCCCN1.Cl
InChIKey: FNWXELQBKRXOHZ-ZEDZUCNESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Br.NCCc1c[nH]cn1
InChIKey: VUDHVJRPCZJVTF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Compound was evaluated for antagonistic effect on release of [3H]histamine from rat brain cortical slices with L-[3H]histidine at 0.3 uM
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
InChIKey: CJTZJGWSEMBJED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 657.78, ALogP 7.85, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: VQSAFQZSRQDIGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 447.46, ALogP 3.36, HBA 10, HBD 3, PSA 136.43, QED 0.36
Compound (SMILES): CCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: NBYGGAIQFQJQJY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 298.31, ALogP 1.28, HBA 9, HBD 2, PSA 112.09, QED 0.59
Compound (SMILES): Br.CNC(=N)SCCc1c[nH]cn1
InChIKey: QQQOQADMORHPPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was evaluated for agonistic effect on release of [3H]histamine from rat brain cortical slices with L-[3H]histidine at 0.3 uM
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 184.27, ALogP 0.84, HBA 3, HBD 3, PSA 64.56, QED 0.48
Compound (SMILES): Br.N=C(N)SCCc1c[nH]cn1
InChIKey: FIXBOCUGFDYGEM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was evaluated for agonistic effect on release of [3H]histamine from rat brain cortical slices with L-[3H]histidine at 0.3 uM
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 170.24, ALogP 0.58, HBA 3, HBD 3, PSA 78.55, QED 0.46
Compound (SMILES): Cl.OCCCc1c[nH]cn1
InChIKey: LUMBYVQLUVKXEO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 126.16, ALogP 0.33, HBA 2, HBD 2, PSA 48.91, QED 0.61
Compound (SMILES): CN1CCN(c2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)CC1.Cl.Cl
InChIKey: ZGTRSGUZMFESOL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 353.39, ALogP 0.6, HBA 10, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XZZXIYZZBJDEEP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Br.C/N=C(/SCCc1c[nH]cn1)N(C)C
InChIKey: BHTPNNUNZQOCRH-RRABGKBLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Compound was evaluated for antagonistic effect on release of [3H]histamine from rat brain cortical slices with L-[3H]histidine at 0.3 uM
Measurement: Ki >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 212.32, ALogP 1.23, HBA 3, HBD 1, PSA 44.28, QED 0.61
Compound (SMILES): Br.C[C@H](CN)c1c[nH]cn1
InChIKey: KALOVCYOITVXIK-NUBCRITNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Compound was evaluated for agonistic effect on release of [3H]histamine from rat brain cortical slices with L-[3H]histidine at 0.3 uM
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 125.17, ALogP 0.47, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): Br.CN(C)C(=N)SCCc1c[nH]cn1
InChIKey: DENPWBXPULSRKN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was evaluated for antagonistic effect on release of [3H]histamine from rat brain cortical slices with L-[3H]histidine at 0.3 uM
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 198.29, ALogP 1.18, HBA 3, HBD 2, PSA 55.77, QED 0.57
Compound (SMILES): COC(=O)C1CCC(N)=NC1.Cl
InChIKey: PESXKMCPNBSHGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 156.19, ALogP -0.07, HBA 4, HBD 1, PSA 64.68, QED 0.54
Compound (SMILES): Br.c1nc(CCSC2=NCCN2)c[nH]1
InChIKey: RCSURUZLFBIGGO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was evaluated for antagonistic effect on release of [3H]histamine from rat brain cortical slices with L-[3H]histidine at 0.3 uM
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 196.28, ALogP 0.64, HBA 4, HBD 2, PSA 53.07, QED 0.75
Compound (SMILES): CC#CCOC(=O)C1CN=CNC1.Cl
InChIKey: QDXIQSRFVLMXFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 180.21, ALogP -0.2, HBA 4, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): C#CCOC(=O)C1CN=CNC1.Cl
InChIKey: JWROAMHWGYSSMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 166.18, ALogP -0.59, HBA 4, HBD 1, PSA 50.69, QED 0.44
Compound (SMILES): CC(C)CC(N)C(=O)N1CC(CC2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21.Cl
InChIKey: ULJULBNFNRVIIN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.61, ALogP 4.74, HBA 4, HBD 2, PSA 87.79, QED 0.53
Compound (SMILES): C#CCCOC(=O)C1CN=CNC1.Cl
InChIKey: FQNOKNKWOCTKIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 180.21, ALogP -0.2, HBA 4, HBD 1, PSA 50.69, QED 0.37
Compound (SMILES): CN(C(=O)c1ccc(Br)cc1)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: RITMBTUUFXOURV-KUGOCAJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 365.32, ALogP 3.93, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C#C/C(C)=C/COC(=O)C1CN=CNC1.Cl
InChIKey: MRKZDQUMGLDCKW-JOKMOOFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 206.24, ALogP 0.36, HBA 4, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccccc1Br.Cl
InChIKey: IUWLCHSSXWBNER-KPVRICSOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.29, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN(C(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: ANCAEOVGXHOSET-KUGOCAJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.42, ALogP 4.18, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN(C(=O)c1ccc(Br)cc1Cl)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: JMRKBCPIXVJRHU-KUGOCAJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.76, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1c[nH]cn1)C(=O)c1nnc(C(C)(C)C)o1.Cl
InChIKey: YIHKHTWILUMMTD-APTPAJQOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.53, ALogP 2.69, HBA 7, HBD 2, PSA 134.08, QED 0.54
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@]12CCCN2C.Cl
InChIKey: HUAVGMPNWISUDV-JUOYHRLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Opioid receptor mu 1 of guinea pig brain using [3H]DAG0 radioligand
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CNC(=O)[C@@H]1CCCCNCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1.Cl
InChIKey: KEHWHWRDWNFHCR-HWKASLJMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (human fibroblast collagenase)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 370.49, ALogP 0.55, HBA 5, HBD 5, PSA 119.56, QED 0.37
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(Br)cc1.Cl
InChIKey: HGFKVTRVFDZNME-KPVRICSOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.29, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(C(=O)N[C@H]2CCCC[C@@]23CCCN3C)cc1.Cl
InChIKey: BGMPTQIGFCFUBZ-KUGOCAJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 302.42, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cl.NCC(CC(=O)O)c1c(Cl)cccc1Cl
InChIKey: BDLLFLRDXAZYLG-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.11, ALogP 2.51, HBA 2, HBD 2, PSA 63.32, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): Cl.Cn1cc(CCC2CCNCC2)c2ccccc21
InChIKey: GVMXNGBYWPGZDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 242.37, ALogP 3.11, HBA 2, HBD 1, PSA 16.96, QED 0.87
Compound (SMILES): CN1CCC(CCc2cn(C)c3ccccc23)CC1.Cl
InChIKey: WTIZKXLAZBMALW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 256.39, ALogP 3.45, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): Cl.NCC1(CC(=O)O)CCc2ccccc21
InChIKey: QHNVOAGFOFNXJC-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.26, ALogP 1.3, HBA 2, HBD 2, PSA 63.32, QED 0.78
Compound (SMILES): CSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O.Cl
InChIKey: DEDLSMPMUNDIQB-AIUPKUPWSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibitory concentration against Methylthioadenosine phosphorylase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 295.37, ALogP -0.36, HBA 7, HBD 5, PSA 120.08, QED 0.52
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1cccc(Br)c1.Cl
InChIKey: HYJVIUUQDUTPQD-KPVRICSOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.29, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Cc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)N(C)CCc2ccccn2)c(C(C)(C)C)c1.Cl
InChIKey: YZMCEZIASMASHN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 461.63, ALogP 4.49, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): Cl.NCC1(CC(=O)O)CCc2cc(Cl)ccc21
InChIKey: FSFBRAQUYIXBCI-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.7, ALogP 1.96, HBA 2, HBD 2, PSA 63.32, QED 0.85
Compound (SMILES): Cl.NCC1(CC(=O)O)Cc2ccccc21
InChIKey: XSQWVKGRHOFRKV-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.23, ALogP 0.91, HBA 2, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): Br.Br.CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIKey: HGHHFIABFLTLCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]LSD as radioligand
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 308.37, ALogP 0.94, HBA 7, HBD 4, PSA 122.03, QED 0.61
Compound (SMILES): C=CCC1CCCCN=C1N.Cl
InChIKey: MWTWFHGNUIWLLW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity evaluated for soluble cell extract of human Inducible nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 152.24, ALogP 1.72, HBA 2, HBD 1, PSA 38.38, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3ccc(F)cc3)no2)CC1.Cl
InChIKey: BVUSDRJWCFPRMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 409.51, ALogP 4.63, HBA 5, HBD 0, PSA 41.74, QED 0.51
Compound (SMILES): Cl.Fc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1
InChIKey: YXVMIHQPKNHWMO-IERUDJENSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 405.52, ALogP 5.13, HBA 4, HBD 0, PSA 32.51, QED 0.49
Compound (SMILES): COc1cccc(OC)c1OCCN1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: SLWNXDOOGGHXNA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.41, ALogP 2.13, HBA 6, HBD 0, PSA 64.38, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4F)CC3)on2)cc1OC.Cl
InChIKey: DVLJHMYUPNFSMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 5148 nM (pChEMBL 5.289999961853027)
Descriptors: MW 439.53, ALogP 4.64, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): Cc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIKey: RZFKCRKQWGLCCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 2108 nM (pChEMBL 5.679999828338623)
Descriptors: MW 381.55, ALogP 4.86, HBA 5, HBD 0, PSA 32.51, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIKey: YANZQHIZNZEGKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 1727 nM (pChEMBL 5.760000228881836)
Descriptors: MW 391.51, ALogP 4.5, HBA 5, HBD 0, PSA 41.74, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)c(OC)c1.Cl
InChIKey: DXPLSKCYSCJTGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 3828 nM (pChEMBL 5.420000076293945)
Descriptors: MW 511.67, ALogP 6.09, HBA 6, HBD 0, PSA 50.97, QED 0.23
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)c1
InChIKey: HTBUIOMSRILIRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 496.61, ALogP 5.98, HBA 6, HBD 0, PSA 75.65, QED 0.15
Compound (SMILES): Cl.c1ccc(N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1
InChIKey: QCKGYXVPFNYGPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 4136 nM (pChEMBL 5.380000114440918)
Descriptors: MW 367.52, ALogP 4.55, HBA 5, HBD 0, PSA 32.51, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIKey: UYGXAJSFPKGBBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.54, ALogP 4.56, HBA 6, HBD 0, PSA 41.74, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1OC.Cl
InChIKey: NOSFXMMQATWKEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 511.67, ALogP 6.09, HBA 6, HBD 0, PSA 50.97, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)c(OC)c1.Cl
InChIKey: GOZHOQUONXCJAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 2196 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.54, ALogP 4.5, HBA 6, HBD 0, PSA 50.97, QED 0.47
Compound (SMILES): CCCC1CCCCC(N)=N1.Cl
InChIKey: LNAFEIMDSUXGKI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity evaluated for soluble cell extract of human Inducible nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 154.26, ALogP 2.09, HBA 2, HBD 1, PSA 38.38, QED 0.65
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIKey: UFCRLKSPZDZEGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 405.54, ALogP 4.89, HBA 5, HBD 0, PSA 41.74, QED 0.47
Compound (SMILES): CC1CCN=C(N)CC1.Cl
InChIKey: MPUMTNHNSVOBJS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity evaluated for soluble cell extract of human Inducible nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): Cl.c1ccc(C(c2ccccc2)N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1
InChIKey: PVTZGIYFKUTIEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 457.64, ALogP 6.13, HBA 5, HBD 0, PSA 32.51, QED 0.28
Compound (SMILES): C(=C/c1cc(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)on1)\c1ccccc1.Cl
InChIKey: PZPTVQNVGDIBHE-RZLHGTIFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 477.65, ALogP 6.57, HBA 4, HBD 0, PSA 32.51, QED 0.24
Compound (SMILES): C(=C/c1cc(CCCCN2CCN(c3ccccc3)CC2)on1)\c1ccccc1.Cl
InChIKey: GPZBHWMHLKUHEN-WPDLWGESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 9724 nM (pChEMBL 5.010000228881836)
Descriptors: MW 387.53, ALogP 4.99, HBA 4, HBD 0, PSA 32.51, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4OC)CC3)on2)c(OC)c1.Cl
InChIKey: ZRUVDPINVPKPDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 451.57, ALogP 4.51, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): CCCN[C@@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.Cl
InChIKey: XDVTUCPWTBAABN-UTONKHPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards dopamine D2 receptor by using [3H]U-86170 as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.36, ALogP 2.77, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCCCC1CCCCC(N)=N1.Cl
InChIKey: ILVCOOLKDRRADQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity evaluated for soluble cell extract of human Inducible nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 168.28, ALogP 2.48, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): C[C@@H]1CCCC(N)=NC1.Cl
InChIKey: MCQGDMHXQSVJCT-FYZOBXCZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity evaluated for soluble cell extract of human Inducible nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): Cl.NC1=NC(c2ccccc2)CCCC1
InChIKey: XDAVHPHLGGRZID-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity evaluated for soluble cell extract of human Inducible nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 188.27, ALogP 2.66, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): CCC(CC)CC1CCCCC(N)=N1.Cl
InChIKey: JNYFPDUQFHJYOP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity evaluated for soluble cell extract of human Inducible nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 196.34, ALogP 3.11, HBA 2, HBD 1, PSA 38.38, QED 0.74
Compound (SMILES): Cl.NC1=NCCCCC1
InChIKey: QYMDLBQFLKOPGW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity evaluated for soluble cell extract of human Inducible nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 112.18, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H]1CCCN(C(=N)N)C1O.Cl
InChIKey: IYCHLJUNTPGPDR-CCYOJKHQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin(FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 544.66, ALogP 1.41, HBA 5, HBD 6, PSA 160.64, QED 0.18
Compound (SMILES): CCC1CCCCN=C1N.Cl
InChIKey: JAYRIVWAKATUQZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity evaluated for soluble cell extract of human Inducible nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C=CCC1CCCCC(N)=N1.Cl
InChIKey: KSSBLKZMYPTJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity evaluated for soluble cell extract of human Inducible nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 152.24, ALogP 1.86, HBA 2, HBD 1, PSA 38.38, QED 0.6
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): Cc1[nH]cnc1CSCCNC(=N)NCCSCc1nc[nH]c1C.Cl.Cl.Cl
InChIKey: DKAPNGFOHCDAHL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 367.55, ALogP 2.03, HBA 5, HBD 5, PSA 105.27, QED 0.25
Compound (SMILES): Cc1[nH]cnc1CSCC/N=C(\N)NCCCCc1c[nH]cn1.Cl.Cl.Cl
InChIKey: MVRHWYJKVQHESW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 335.48, ALogP 1.6, HBA 4, HBD 4, PSA 107.77, QED 0.3
Compound (SMILES): C/N=C(\N)NCCCCc1c[nH]cn1.Cl.Cl
InChIKey: DNDAZWZAQJTLBG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 195.27, ALogP 0.27, HBA 2, HBD 3, PSA 79.09, QED 0.36
Compound (SMILES): Cl.O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2cccnc12
InChIKey: CXAUZVNXXKPXST-BJSSTWLPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 696.63, ALogP 5.59, HBA 6, HBD 4, PSA 157.8, QED 0.19
Compound (SMILES): COc1ccccc1-c1nc2cc[nH]cc-2n1.Cl
InChIKey: VCCWHMCGKHOGTO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 225.25, ALogP 2.59, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCCCCOc1ccccc1-c1nc2cc[nH]cc-2n1.Cl
InChIKey: PGEGZPCJABBQJQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 4.15, HBA 3, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): COc1ccccc1-c1nc2ccc[nH]c-2n1.Cl
InChIKey: ZGMQDTGDYOYXFQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 225.25, ALogP 2.59, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc([N+](=O)[O-])cc1.Cl
InChIKey: DHUKQMOZDDKGSX-CBORBJEHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.48, ALogP 3.39, HBA 7, HBD 0, PSA 98.98, QED 0.37
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc(Cl)cc1.Cl
InChIKey: NYHTYQKVLROQJZ-CBORBJEHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.93, ALogP 4.13, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): CC(=O)OCC1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C.Cl
InChIKey: LMYDCLFCDZSYEE-GDYXNZGTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 317.38, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CNC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C.Cl
InChIKey: QHOVAZRPNYCMCI-CEUYFYNXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 302.37, ALogP 1.44, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Cc1[nH]cnc1CSCC/N=C(\N)SCCCc1c[nH]cn1.Cl.Cl.Cl
InChIKey: LKSJWASCABJJNB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338.51, ALogP 2.36, HBA 5, HBD 3, PSA 95.74, QED 0.37
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.Cl
InChIKey: MOUAPRKJJUXEIE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)CCCN)nn3C)[nH]c2n(CCC)c1=O.Cl
InChIKey: DKOPIZMDPYEJLD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 416.49, ALogP 0.78, HBA 9, HBD 3, PSA 145.62, QED 0.47
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc(N=C=S)cc1.Cl
InChIKey: SORYRMXWKFXVFB-ZFBJPHJWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 450.56, ALogP 4.21, HBA 7, HBD 0, PSA 68.2, QED 0.36
Compound (SMILES): CC(C)OC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C.Cl
InChIKey: GOMKYRMWUUCBNJ-VYRMFUMRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CC(O)CC(N)CC(C)C)C(C)C.Cl
InChIKey: FDEZDOKBJVZXCH-UMNKTDAISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human amniotic renin (competitive inhibition)
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 449.59, ALogP 1.54, HBA 6, HBD 4, PSA 130.75, QED 0.34
Compound (SMILES): Cl.c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: BUAJNGPDPGKBGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92517 nM (pChEMBL 4.033999919891357)
Descriptors: MW 243.39, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CSC(=N)NCCSCc1[nH]cnc1C.I
InChIKey: OPGQGYQPVOWUOO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 244.39, ALogP 1.84, HBA 4, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCN.Cl
InChIKey: BGIDOTDGEYNGMW-RGRVRPFLSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 543.75, ALogP 1.25, HBA 8, HBD 6, PSA 185.87, QED 0.08
Compound (SMILES): CNCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)OC.Cl
InChIKey: BRSCJSKVYFHBCN-NYTZCTPBSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 557.78, ALogP 1.51, HBA 8, HBD 6, PSA 171.88, QED 0.08
Compound (SMILES): C/N=C(\N)NCCSCc1[nH]cnc1C.Cl.Cl
InChIKey: XZXHAKRJVLRPLD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 227.34, ALogP 0.7, HBA 3, HBD 4, PSA 76.59, QED 0.34
Compound (SMILES): CCCN(CCC)C1CC1c1ccsc1.Cl
InChIKey: VGTRFLJIFMAKHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=19-23
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 223.38, ALogP 3.73, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CNCCCCOc1ccccc1Cc1ccccc1.Cl
InChIKey: MEAHDXWXNNDSAK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CCCN1CCCC(c2cccc(C)c2)C1.Cl
InChIKey: RHFLFFLNDKHYFG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Affinity for Dopamine receptor D1 using [3H]SCH-23390 was carried out on bovine retinal membrane preparations
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): CCCN(CCC)[C@@H]1C[C@H]1c1cc(F)ccc1O.Cl
InChIKey: AEXJVJBZDNXZKT-DSHXVJGRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=2.7-3.6
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 251.34, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cl.O=C(c1ccncc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1
InChIKey: YHLIANIUQRLCCV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 3.23, HBA 6, HBD 2, PSA 113.43, QED 0.28
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H]1c1cc(F)ccc1O.Cl
InChIKey: AEXJVJBZDNXZKT-OJMBIDBESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=184-503
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 251.34, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Br.C[C@@H]1NCCc2cc(O)c(O)cc21
InChIKey: OGMGXKJQIOUTTB-RGMNGODLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: YTPHNZMVACGXHO-APTPAJQOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 396.44, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC.Cl
InChIKey: ZRNKXJHEQKMWCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.58, ALogP 3.21, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](C)N(C)CC2.Cl
InChIKey: LARXMHOYLNCTFD-SBSPUUFOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 221.3, ALogP 2.25, HBA 3, HBD 0, PSA 21.7, QED 0.76