lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCN(c4ccc(Cl)cc4)CC3)cc12
InChIKey: MUONKNLCAXBBSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 517.07, ALogP 6.87, HBA 5, HBD 0, PSA 45.92, QED 0.22
Compound (SMILES): CCCCCCCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: WGYKISBFGGKWPU-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 576.76, ALogP 6.31, HBA 7, HBD 3, PSA 117.35, QED 0.13
Compound (SMILES): CCOC(=O)C1CCCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)C1
InChIKey: DBWCTMRDXGQFNM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.6, ALogP 5.67, HBA 6, HBD 0, PSA 68.98, QED 0.26
Compound (SMILES): CN(CCO)CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: GIIVHFWCPKIQJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.5, ALogP 4.32, HBA 5, HBD 1, PSA 62.91, QED 0.49
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N[C@@H]1C(=O)O
InChIKey: QRZQJIHCHBMRCN-XSDIEEQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the inhibition of [3H]- (U69,593) binding to Opioid receptor kappa 1 in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 576.7, ALogP 0.92, HBA 9, HBD 7, PSA 191.08, QED 0.23
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BPHSABZCJLJRST-XSDIEEQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the inhibition of [3H]- (U69,593) binding to Opioid receptor kappa 1 in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 605.7, ALogP 1.13, HBA 10, HBD 6, PSA 213.99, QED 0.14
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: RIOTZSPUJMBYRV-XSDIEEQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for the inhibition of [3H]- (U69,593) binding to Opioid receptor kappa 1 in guinea pig brain homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 576.7, ALogP 0.92, HBA 9, HBD 7, PSA 191.08, QED 0.23
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C/C=C/I
InChIKey: NHXMCNVSIJECMD-XNWCZRBMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant towards reuptake of [125I]-12 from dopamine transporter in rat striatal membranes
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 445.73, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=c1cc(-c2cccs2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: IYZKNKNHPCKKSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.57, ALogP 4.92, HBA 6, HBD 1, PSA 62.91, QED 0.49
Compound (SMILES): Cc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1
InChIKey: BHZAJXDSABBUCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.28, ALogP 2.03, HBA 4, HBD 2, PSA 80.73, QED 0.74
Compound (SMILES): NCCc1c[nH]c2ccc(-c3nc(C4CC4)no3)cc12
InChIKey: LSUAPUGYEULDQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 2.6, HBA 4, HBD 2, PSA 80.73, QED 0.76
Compound (SMILES): C=CCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: WLNOVARACGYBHU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 344.46, ALogP 4.37, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCCCOc1ccc3oc(-c4ccccc4)cc(=O)c3c1)CC2
InChIKey: HJPDDBRFRIQQEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 551.69, ALogP 5.83, HBA 6, HBD 1, PSA 75.02, QED 0.25
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(CCC3CCCC3)n2)cc1
InChIKey: DSXYRINTWYCUIR-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 560.72, ALogP 5.53, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(Cc3cc(F)c(F)c(F)c3)o2)cc1
InChIKey: ODSUJAILIUEJIU-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 608.64, ALogP 5.41, HBA 7, HBD 3, PSA 117.35, QED 0.13
Compound (SMILES): CN1CCC2(c3cccc(O)c3)Cc3[nH]c4c(ccc5ccccc54)c3C1C2
InChIKey: JJKQYSOUHFAGGN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 5.29, HBA 2, HBD 2, PSA 39.26, QED 0.48
Compound (SMILES): CN(C)CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: XAJUVMJPSQZNDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 365.47, ALogP 4.96, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: LLQGADIELBOEGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 455.98, ALogP 5.51, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): Oc1cccc(C23CCN(CC4CC4)C(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: JUOSJPCGOWDYLK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 358.49, ALogP 4.59, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(Cc3ccc(F)c(F)c3)o2)cc1
InChIKey: JTYWSBQBWKKARJ-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 590.65, ALogP 5.27, HBA 7, HBD 3, PSA 117.35, QED 0.17
Compound (SMILES): Cc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: UVYUVBIJSWVUHE-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.57, ALogP 3.71, HBA 7, HBD 3, PSA 117.35, QED 0.3
Compound (SMILES): O=c1cc(-c2cccnc2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: CCDAXHSDQCUZEE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.53, ALogP 5.28, HBA 5, HBD 0, PSA 55.57, QED 0.45
Compound (SMILES): NCCc1c[nH]c2ccc(CCc3nc(Cc4ccccc4)no3)cc12
InChIKey: SCFZGOGBRPRNPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.43, ALogP 3.43, HBA 4, HBD 2, PSA 80.73, QED 0.54
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: PINMZOXVOLYEEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 411.59, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc2c1=O
InChIKey: RFUIYSLMVBVREF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 435.56, ALogP 5.16, HBA 5, HBD 1, PSA 62.91, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(n4c(O)nc5ccccc54)CC3)cc12
InChIKey: VQTYANOITYVNNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 537.66, ALogP 6.79, HBA 7, HBD 1, PSA 80.73, QED 0.2
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)co1
InChIKey: MZHAYCRBGOSXAA-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity at beta-2 adrenergic receptors in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 478.57, ALogP 3.71, HBA 7, HBD 3, PSA 117.35, QED 0.3
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-TZIWHRDSSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition of 6PGD
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc(OC)c1O
InChIKey: JAYZCPRQQOZLMY-ZZXKWVIFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.36, ALogP 3.53, HBA 6, HBD 3, PSA 109.11, QED 0.63
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)ccc1O
InChIKey: VGDDVPRZPRKBFZ-QHHAFSJGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.33, ALogP 3.52, HBA 5, HBD 3, PSA 99.88, QED 0.67
Compound (SMILES): Cc1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: SHOHIXCIFBPUAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.95, HBA 3, HBD 2, PSA 70.42, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OCCCCCCN4CCC(O)CC4)ccc3o2)cc1
InChIKey: SBRZBEXACNXDPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 451.56, ALogP 4.86, HBA 6, HBD 1, PSA 72.14, QED 0.44
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
InChIKey: GJLPUJJLZFRDTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 285.35, ALogP 1.83, HBA 5, HBD 2, PSA 83.97, QED 0.75
Compound (SMILES): Cc1noc(Cc2ccc3[nH]cc(CCN(C)C)c3c2)n1
InChIKey: PBIQSWDDDJWZKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 2.55, HBA 4, HBD 1, PSA 57.95, QED 0.78
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: VCYLVMUSUVMOGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.59, ALogP 5.24, HBA 5, HBD 1, PSA 62.91, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCNCC3c3ncccn3)cc12
InChIKey: IMSBLSSUHKSGTN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.6, ALogP 4.84, HBA 7, HBD 1, PSA 80.49, QED 0.32
Compound (SMILES): CN1CCC2(c3cccc(O)c3)Cc3nc4ccccc4cc3C1C2
InChIKey: JNYHIUUHNNPPEZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 330.43, ALogP 4.2, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCCCN3CCC(O)CC3)c12
InChIKey: GPKJUEQFPWFURK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: CQUBQMZYVNPVPN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.54, ALogP 5.89, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: XQDVWYSATRRSMJ-ORCRQEGFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 recombinant integrase activity in strand transfer assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.55
Compound (SMILES): N=C(N)NCc1cccc(I)c1
InChIKey: PDWUPXJEEYOOTR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.09, ALogP 1.27, HBA 1, HBD 3, PSA 61.9, QED 0.43
Compound (SMILES): Oc1cccc(C23CCN(Cc4ccccc4)C(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: IHXDASKFODJFGQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.52, ALogP 5.38, HBA 2, HBD 2, PSA 39.26, QED 0.49
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCN3CCC(O)CC3)c12
InChIKey: ROUAURUVDJAXOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.46, ALogP 3.69, HBA 5, HBD 1, PSA 62.91, QED 0.66
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCN3CCC(O)CC3)c12
InChIKey: NIXHGJLLEYNHAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 393.48, ALogP 4.08, HBA 5, HBD 1, PSA 62.91, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIKey: YRWAQBPKMXQEMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.57, ALogP 6.28, HBA 4, HBD 0, PSA 42.68, QED 0.38
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(O)c2)N1
InChIKey: HZAHUPKFCIYWHZ-YVMONPNESA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 204.19, ALogP 0.57, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-XWVZOOPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta-type opioid receptor by radioligand displacement assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-XSDIEEQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa from guinea pig brain homogenates, using [3H]U-69593 as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UWYHMGVUTGAWSP-JKIFEVAISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 1.9, HBA 6, HBD 2, PSA 112.74, QED 0.75
Compound (SMILES): N=C(N)NCCCC1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O
InChIKey: AXIZPWCKLXZUBT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Apparent binding constant against Human urokinase
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 425.29, ALogP 0.01, HBA 4, HBD 6, PSA 149.2, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc12
InChIKey: NWIUHJOQNRALHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 532.08, ALogP 7.04, HBA 5, HBD 1, PSA 62.91, QED 0.22
Compound (SMILES): NCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: CTQGVUFBEMLQKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.42, ALogP 4.36, HBA 4, HBD 1, PSA 65.46, QED 0.62
Compound (SMILES): CCCCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: UTPVRHPOLWVLOE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.58, ALogP 6.15, HBA 2, HBD 2, PSA 39.26, QED 0.47
Compound (SMILES): CCCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: XLGJTNDMPQXWQX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.56, ALogP 5.76, HBA 2, HBD 2, PSA 39.26, QED 0.53
Compound (SMILES): CCOC(OCC)P(=O)(O)CCCN
InChIKey: QIIVUOWTHWIXFO-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.22, ALogP 0.96, HBA 4, HBD 2, PSA 81.78, QED 0.47
Compound (SMILES): CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
InChIKey: HZAXNPDJVFUGDS-BYPYZUCNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2 (gelatinase-A)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.38, ALogP 2, HBA 6, HBD 4, PSA 96.01, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCCN3CCC(O)CC3)c12
InChIKey: AUSXRTGVWVREMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 407.51, ALogP 4.47, HBA 5, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: ARFHIAQFJWUCFH-IZZDOVSWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.3, ALogP 0.64, HBA 7, HBD 0, PSA 106.02, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)oc2ccc(OCCC/C=C/CN3CCC(O)CC3)cc2c1=O
InChIKey: CKLFEYSBTIDHIS-FARCUNLSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.55, ALogP 4.94, HBA 5, HBD 1, PSA 62.91, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(/C=C2\NC(=O)NC2=O)cc1
InChIKey: QSFFDFDTLWXQFV-XFXZXTDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.31, ALogP 1.71, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CN(CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1)Cc1ccccc1
InChIKey: XXTUDZIPHKNILV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.57, ALogP 6.53, HBA 4, HBD 0, PSA 42.68, QED 0.25
Compound (SMILES): Sc1nnc(Nc2ccccc2)s1
InChIKey: BOJLJKMUGYYKCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 209.3, ALogP 2.57, HBA 5, HBD 2, PSA 37.81, QED 0.75
Compound (SMILES): O=c1cc(-c2cccc(F)c2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: XPPJXWWWTLEKQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 439.53, ALogP 5, HBA 5, HBD 1, PSA 62.91, QED 0.48
Compound (SMILES): CCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: XPCLUWISULHCPB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 374.53, ALogP 5.37, HBA 2, HBD 2, PSA 39.26, QED 0.59
Compound (SMILES): CN(C)CCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: ZYNLWVKBNSEHTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.39, ALogP 3.79, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: SLVDSHANYGRJLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 455.98, ALogP 5.51, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
InChIKey: VQLPLYSROCPWFF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CCc3nc(N)no3)cc12
InChIKey: CVSXIEGQYNXATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.38, ALogP 2.02, HBA 5, HBD 2, PSA 83.97, QED 0.73
Compound (SMILES): CCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: NFMMEMGJUAQARN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.5, ALogP 4.98, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): CCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: ULNJFMBVWYIMOV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.47, ALogP 4.59, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): CCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: DSOVZCSZPXGAMI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.45, ALogP 4.2, HBA 2, HBD 2, PSA 39.26, QED 0.74
Compound (SMILES): CS(=O)(=O)OCCCCOS(C)(=O)=O
InChIKey: COVZYZSDYWQREU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: DRUGMATRIX: Protease, Matrix Metalloprotease-9 (MMP-9) enzyme inhibition (substrate: Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2)
Measurement: IC50 = 5215 nM (pChEMBL 5.28000020980835)
Descriptors: MW 246.31, ALogP -0.28, HBA 6, HBD 0, PSA 86.74, QED 0.45
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1C[C@@H](NC(=O)c1ccccc1)C2
InChIKey: WDPFEPSDGHQGPI-FLPIEVNYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 = 5563 nM (pChEMBL 5.25)
Descriptors: MW 350.46, ALogP 3.32, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCN3CCC(O)CC3)cc12
InChIKey: DHWCLSSOUOPVES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.56, ALogP 4.85, HBA 5, HBD 1, PSA 62.91, QED 0.63
Compound (SMILES): O=c1cc(C2CCCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: OLDFLCQPXMVTBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 413.56, ALogP 4.85, HBA 5, HBD 1, PSA 62.91, QED 0.6
Compound (SMILES): Oc1cccc(C23CCNC(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: RVVJNSINJRWUTI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 3.47, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O=c1cc(C2CCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: CTUFOSUSILTDOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.53, ALogP 4.46, HBA 5, HBD 1, PSA 62.91, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N=C=S)c1
InChIKey: BNAKCEFXXMHXDQ-OAQYLSRUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1C[C@@H](NC(=O)Cc1ccccc1)C2
InChIKey: IRLRCXSDYSNISD-RZFJCUDFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 = 2216 nM (pChEMBL 5.650000095367432)
Descriptors: MW 364.49, ALogP 3.25, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): O=c1cc(-c2ccncc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: GPVSHWFCGTYUGK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity towards dopamine receptor D2 site was determined by competition studies using [3H]sulpiride in rat striatum.
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 422.53, ALogP 4.25, HBA 6, HBD 1, PSA 75.8, QED 0.52
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIKey: PLHJCIYEEKOWNM-HHHXNRCGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in H-Ras transformed NIH3T3 cells
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 489.41, ALogP 5.5, HBA 5, HBD 1, PSA 65.84, QED 0.36
Compound (SMILES): CC1(C)OCC2(CN3CCC2CC3)O1
InChIKey: SKIHOOFFVUKSNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M3 n guinea pig parotid gland using (-)-[3H]-QNB as radioligand
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 197.28, ALogP 1.23, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): C1OCC2(CN3CCC2CC3)O1
InChIKey: UFKMZGGTOQBHQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M3 in guinea pig parotid gland using (-)-[3H]-QNB as radioligand
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 169.22, ALogP 0.46, HBA 3, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): C[C@@H]1CC2(CO1)CN1CCC2CC1
InChIKey: DXEVNKKMGQXZKF-BFHBGLAWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M3 in guinea pig parotid gland using (-)-[3H]-QNB as radioligand
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: HKXMQLISPYELRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 411.49, ALogP 2.68, HBA 6, HBD 3, PSA 126.9, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: MPSISMSDHLPFGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.43, ALogP 3.27, HBA 5, HBD 3, PSA 109.83, QED 0.48
Compound (SMILES): c1ccc(Oc2ccc(-c3cc[nH]n3)cc2)cc1
InChIKey: SGQSMRQYEPPNIA-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 236.27, ALogP 3.87, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): O=[Se](O)c1ccccc1
InChIKey: WIHKGDVGLJJAMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 189.07
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: STAAVYLOHNGUFX-NPNDYVEYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 533.71, ALogP 4.93, HBA 7, HBD 0, PSA 91.37, QED 0.21
Compound (SMILES): CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
InChIKey: DOMXUEMWDBAQBQ-WEVVVXLNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 2138.6 nM (pChEMBL 5.670000076293945)
Descriptors: MW 291.44, ALogP 4.88, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1
InChIKey: WKQKHFBNIGVTEQ-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]- spiperone binding to rat brain Dopamine receptor D2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 354.88, ALogP 1.76, HBA 5, HBD 2, PSA 56.84, QED 0.84
Compound (SMILES): CCN1CCN(C)C[C@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: FKDXBULKZKICQO-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Concentration of compound required to inhibit the binding of radioligand [3H]GR-113808 to 5-hydroxytryptamine 4 receptor in guinea-pig striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.32, ALogP 1.26, HBA 6, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: SPUAEQJRVQHWKF-NRAVZPKASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested in vitro for inhibitory activity against human trypsin
Measurement: IC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.56, ALogP -1.11, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCCCCCCCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: MXNNUYDUWHPTRU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with androstenedione
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.42, ALogP 3.51, HBA 3, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): Cc1noc(Cc2ccc3[nH]cc(CCN)c3c2)n1
InChIKey: QSVBXQZVQGKTQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from pig cortex 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.31, ALogP 1.95, HBA 4, HBD 2, PSA 80.73, QED 0.75
Compound (SMILES): CCN1CCN(C)C[C@@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1
InChIKey: FKDXBULKZKICQO-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Concentration of compound required to inhibit the binding of radioligand [3H]GR-113808 to serotonin 5-hydroxytryptamine 4 receptor in guinea-pig striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.32, ALogP 1.26, HBA 6, HBD 2, PSA 69.73, QED 0.78
Compound (SMILES): C=C(C[C@H](N)C(=O)O)C(=O)O
InChIKey: RCCMXKJGURLWPB-BYPYZUCNSA-N
Target: Vesicular glutamate transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TSF2
Assay: Evaluated for competitive inhibition against Vesicular glutamate transporter (VGLUT), and Ki value was reported.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 159.14, ALogP -0.57, HBA 3, HBD 3, PSA 100.62, QED 0.48
Compound (SMILES): O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: TXQKSMSLZVKQBI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS-based MS binding assay
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: YSEMEGXOKULCML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against mutant reverse transcriptase of K103N was determined which is in turn resistant to pyridinones
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 288.74, ALogP 2.88, HBA 4, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(C)nc21
InChIKey: INDZSXVDVYMLEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): [O-][S+]1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: QZTBMIWQKQVGNL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Compound was tested for its binding affinity towards Alpha-1A adrenergic receptor using [3H]prazosin from rat submaxillary gland
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.48, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=S1(=O)c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: UONOFUIISFOZLQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Compound was tested for its binding affinity towards Alpha-1A adrenergic receptor using [3H]prazosin from rat submaxillary gland
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.48, ALogP 3.44, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4S3)CC2)cc1
InChIKey: FPSFVONLLBIZFK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for its binding affinity towards sigma 1 receptor using [3H](+)-pentazocine from guinea pig brain
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 309.48, ALogP 4.76, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1cc(SCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: ZTIYSYNCRVTRHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.44, ALogP 5.73, HBA 5, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1cccs1
InChIKey: JVBGBRBEKHETSN-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 cannabinoid receptor using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.63, ALogP 7.94, HBA 3, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3
InChIKey: MUMCCPUVOAUBAN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat ventricular myocytes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.26, ALogP 3.17, HBA 4, HBD 0, PSA 48.42, QED 0.49
Compound (SMILES): CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3
InChIKey: JCTYWRARKVGOBK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MERYTOPZZMIEFD-UCQJWODQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 733.76
Compound (SMILES): CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MUPHEXMZSXMJJT-DTNILZMJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against alpha thrombin
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 657.66
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: YEESKJGWJFYOOK-IJHYULJSSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Displacement of [3H]LTD4 from human recombinant cysteinyl leukotriene receptor 1 expressed in CHOK1 cells after 30 mins
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 496.67, ALogP 3.43, HBA 6, HBD 5, PSA 149.95, QED 0.1
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(CCC(=O)O)cc1
InChIKey: CYZPDBCUTFGAPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.37, ALogP 5.27, HBA 4, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)c1ccco1
InChIKey: RQXRUOSDEOYDRY-ZKWNWVNESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against vanilloid receptor 1 (VR1) using [3H]RTX in rat spinal cord membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.6, ALogP 7.6, HBA 2, HBD 1, PSA 42.24, QED 0.23
Compound (SMILES): Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: PEIIBFVUZRSFNO-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibitory activity against AICAR formyltransferase of Lactobacillus casei
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 440.42, ALogP 0.97, HBA 9, HBD 6, PSA 200.65, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-LEBBXHLNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1646.87